Characterizing hydrophobicity at the nanoscale: a molecular dynamics simulation study.

PubMed

Bandyopadhyay, Dibyendu; Choudhury, Niharendu

2012-06-14

We use molecular dynamics (MD) simulations of water near nanoscopic surfaces to characterize hydrophobic solute-water interfaces. By using nanoscopic paraffin like plates as model solutes, MD simulations in isothermal-isobaric ensemble have been employed to identify characteristic features of such an interface. Enhanced water correlation, density fluctuations, and position dependent compressibility apart from surface specific hydrogen bond distribution and molecular orientations have been identified as characteristic features of such interfaces. Tetrahedral order parameter that quantifies the degree of tetrahedrality in the water structure and an orientational order parameter, which quantifies the orientational preferences of the second solvation shell water around a central water molecule, have also been calculated as a function of distance from the plate surface. In the vicinity of the surface these two order parameters too show considerable sensitivity to the surface hydrophobicity. The potential of mean force (PMF) between water and the surface as a function of the distance from the surface has also been analyzed in terms of direct interaction and induced contribution, which shows unusual effect of plate hydrophobicity on the solvent induced PMF. In order to investigate hydrophobic nature of these plates, we have also investigated interplate dewetting when two such plates are immersed in water.

Simulation of ground-water flow, surface-water flow, and a deep sewer tunnel system in the Menomonee Valley, Milwaukee, Wisconsin

USGS Publications Warehouse

Dunning, C.P.; Feinstein, D.T.; Hunt, R.J.; Krohelski, J.T.

2004-01-01

Numerical models were constructed for simulation of ground-water flow in the Menomonee Valley Brownfield, in Milwaukee, Wisconsin. An understanding of ground-water flow is necessary to develop an efficient program to sample ground water for contaminants. Models were constructed in a stepwise fashion, beginning with a regional, single-layer, analytic-element model (GFLOW code) that provided boundary conditions for a local, eight layer, finite-difference model (MODFLOW code) centered on the Menomonee Valley Brownfield. The primary source of ground water to the models is recharge over the model domains; primary sinks for ground water within the models are surface-water features and the Milwaukee Metropolitan Sewerage District Inline Storage System (ISS). Calibration targets were hydraulic heads, surface-water fluxes, vertical gradients, and ground-water infiltration to the ISS. Simulation of ground-water flow by use of the MODFLOW model indicates that about 73 percent of recharge within the MODFLOW domain circulates to the ISS and 27 percent discharges to gaining surface-water bodies. In addition, infiltration to the ISS comes from the following sources: 36 percent from recharge within the model domain, 45 percent from lateral flow into the domain, 15 percent from Lake Michigan, and 4 percent from other surface-water bodies. Particle tracking reveals that the median traveltime from the recharge point to surface-water features is 8 years; the median time to the ISS is 255 years. The traveltimes to the ISS are least over the northern part of the valley, where dolomite is near the land surface. The distribution of traveltimes in the MODFLOW simulation is greatly influenced by the effective porosity values assigned to the various lithologies.

Importance of unsaturated zone flow for simulating recharge in a humid climate

USGS Publications Warehouse

Hunt, R.J.; Prudic, David E.; Walker, J.F.; Anderson, M.P.

2008-01-01

Transient recharge to the water table is often not well understood or quantified. Two approaches for simulating transient recharge in a ground water flow model were investigated using the Trout Lake watershed in north-central Wisconsin: (1) a traditional approach of adding recharge directly to the water table and (2) routing the same volume of water through an unsaturated zone column to the water table. Areas with thin (less than 1 m) unsaturated zones showed little difference in timing of recharge between the two approaches; when water was routed through the unsaturated zone, however, less recharge was delivered to the water table and more discharge occurred to the surface because recharge direction and magnitude changed when the water table rose to the land surface. Areas with a thick (15 to 26 m) unsaturated zone were characterized by multimonth lags between infiltration and recharge, and, in some cases, wetting fronts from precipitation events during the fall overtook and mixed with infiltration from the previous spring snowmelt. Thus, in thicker unsaturated zones, the volume of water infiltrated was properly simulated using the traditional approach, but the timing was different from simulations that included unsaturated zone flow. Routing of rejected recharge and ground water discharge at land surface to surface water features also provided a better simulation of the observed flow regime in a stream at the basin outlet. These results demonstrate that consideration of flow through the unsaturated zone may be important when simulating transient ground water flow in humid climates with shallow water tables.

CH4 Hydrate Formation between Silica and Graphite Surfaces: Insights from Microsecond Molecular Dynamics Simulations.

PubMed

He, Zhongjin; Linga, Praveen; Jiang, Jianwen

2017-10-31

Microsecond simulations have been performed to investigate CH 4 hydrate formation from gas/water two-phase systems between silica and graphite surfaces, respectively. The hydrophilic silica and hydrophobic graphite surfaces exhibit substantially different effects on CH 4 hydrate formation. The graphite surface adsorbs CH 4 molecules to form a nanobubble with a flat or negative curvature, resulting in a low aqueous CH 4 concentration, and hydrate nucleation does not occur during 2.5 μs simulation. Moreover, an ordered interfacial water bilayer forms between the nanobubble and graphite surface thus preventing their direct contact. In contrast, the hydroxylated-silica surface prefers to be hydrated by water, with a cylindrical nanobubble formed in the solution, leading to a high aqueous CH 4 concentration and hydrate nucleation in the bulk region; during hydrate growth, the nanobubble is gradually covered by hydrate solid and separated from the water phase, hence slowing growth. The silanol groups on the silica surface can form strong hydrogen bonds with water, and hydrate cages need to match the arrangements of silanols to form more hydrogen bonds. At the end of the simulation, the hydrate solid is separated from the silica surface by liquid water, with only several cages forming hydrogen bonds with the silica surface, mainly due to the low CH 4 aqueous concentrations near the surface. To further explore hydrate formation between graphite surfaces, CH 4 /water homogeneous solution systems are also simulated. CH 4 molecules in the solution are adsorbed onto graphite and hydrate nucleation occurs in the bulk region. During hydrate growth, the adsorbed CH 4 molecules are gradually converted into hydrate solid. It is found that the hydrate-like ordering of interfacial water induced by graphite promotes the contact between hydrate solid and graphite. We reveal that the ability of silanol groups on silica to form strong hydrogen bonds to stabilize incipient hydrate solid, as well as the ability of graphite to adsorb CH 4 molecules and induce hydrate-like ordering of the interfacial water, are the key factors to affect CH 4 hydrate formation between silica and graphite surfaces.

Computer program for simulation of variable recharge with the U. S. Geological Survey modular finite-difference ground-water flow model (MODFLOW)

USGS Publications Warehouse

Kontis, A.L.

2001-01-01

The Variable-Recharge Package is a computerized method designed for use with the U.S. Geological Survey three-dimensional finitedifference ground-water flow model (MODFLOW-88) to simulate areal recharge to an aquifer. It is suitable for simulations of aquifers in which the relation between ground-water levels and land surface can affect the amount and distribution of recharge. The method is based on the premise that recharge to an aquifer cannot occur where the water level is at or above land surface. Consequently, recharge will vary spatially in simulations in which the Variable- Recharge Package is applied, if the water levels are sufficiently high. The input data required by the program for each model cell that can potentially receive recharge includes the average land-surface elevation and a quantity termed ?water available for recharge,? which is equal to precipitation minus evapotranspiration. The Variable-Recharge Package also can be used to simulate recharge to a valley-fill aquifer in which the valley fill and the adjoining uplands are explicitly simulated. Valley-fill aquifers, which are the most common type of aquifer in the glaciated northeastern United States, receive much of their recharge from upland sources as channeled and(or) unchanneled surface runoff and as lateral ground-water flow. Surface runoff in the uplands is generated in the model when the applied water available for recharge is rejected because simulated water levels are at or above land surface. The surface runoff can be distributed to other parts of the model by (1) applying the amount of the surface runoff that flows to upland streams (channeled runoff) to explicitly simulated streams that flow onto the valley floor, and(or) (2) applying the amount that flows downslope toward the valley- fill aquifer (unchanneled runoff) to specified model cells, typically those near the valley wall. An example model of an idealized valley- fill aquifer is presented to demonstrate application of the method and the type of information that can be derived from its use. Documentation of the Variable-Recharge Package is provided in the appendixes and includes listings of model code and of program variables. Comment statements in the program listings provide a narrative of the code. Input-data instructions and printed model output for the package are included.

Hydrogeology and simulation of ground-water flow and land-surface subsidence in the northern part of the Gulf Coast aquifer system, Texas

USGS Publications Warehouse

Kasmarek, Mark C.; Robinson, James L.

2004-01-01

As a part of the Texas Water Development Board Ground- Water Availability Modeling program, the U.S. Geological Survey developed and tested a numerical finite-difference (MODFLOW) model to simulate ground-water flow and land-surface subsidence in the northern part of the Gulf Coast aquifer system in Texas from predevelopment (before 1891) through 2000. The model is intended to be a tool that water-resource managers can use to address future ground-water-availability issues.From land surface downward, the Chicot aquifer, the Evangeline aquifer, the Burkeville confining unit, the Jasper aquifer, and the Catahoula confining unit are the hydrogeologic units of the Gulf Coast aquifer system. Withdrawals of large quantities of ground water have resulted in potentiometric surface (head) declines in the Chicot, Evangeline, and Jasper aquifers and land-surface subsidence (primarily in the Houston area) from depressurization and compaction of clay layers interbedded in the aquifer sediments. In a generalized conceptual model of the aquifer system, water enters the ground-waterflow system in topographically high outcrops of the hydrogeologic units in the northwestern part of the approximately 25,000-square-mile model area. Water that does not discharge to streams flows to intermediate and deep zones of the system southeastward of the outcrop areas where it is discharged by wells and by upward leakage in topographically low areas near the coast. The uppermost parts of the aquifer system, which include outcrop areas, are under water-table conditions. As depth increases in the aquifer system and as interbedded sand and clay accumulate, water-table conditions evolve into confined conditions.The model comprises four layers, one for each of the hydrogeologic units of the aquifer system except the Catahoula confining unit, the assumed no-flow base of the system. Each layer consists of 137 rows and 245 columns of uniformly spaced grid blocks, each block representing 1 square mile. Lateral no-flow boundaries were located on the basis of outcrop extent (northwestern), major streams (southwestern, northeastern), and downdip limit of freshwater (southeastern). The MODFLOW general-head boundary package was used to simulate recharge and discharge in the outcrops of the hydrogeologic units. Simulation of land-surface subsidence (actually, compaction of clays) and release of water from storage in the clays of the Chicot and Evangeline aquifers was accomplished using the Interbed-Storage Package designed for use with the MODFLOW model. The model was calibrated by trial-anderror adjustment of selected model input data in a series of transient simulations until the model output (potentiometric surfaces, land-surface subsidence, and selected water-budget components) reasonably reproduced field measured (or estimated) aquifer responses.Model calibration comprised four elements: The first was qualitative comparison of simulated and measured heads in the aquifers for 1977 and 2000; and quantitative comparison by computation and areal distribution of the root-mean-square error between simulated and measured heads. The second calibration element was comparison of simulated and measured hydrographs from wells in the aquifers in a number of counties throughout the modeled area. The third calibration element was comparison of simulated water-budget componentsprimarily recharge and dischargeto estimates of physically reasonable ranges of actual water-budget components. The fourth calibration element was comparison of simulated land-surface subsidence from predevelopment to 2000 to measured land surface subsidence from 1906 through 1995.

Integrated Water Flow Model (IWFM), A Tool For Numerically Simulating Linked Groundwater, Surface Water And Land-Surface Hydrologic Processes

NASA Astrophysics Data System (ADS)

Dogrul, E. C.; Brush, C. F.; Kadir, T. N.

2006-12-01

The Integrated Water Flow Model (IWFM) is a comprehensive input-driven application for simulating groundwater flow, surface water flow and land-surface hydrologic processes, and interactions between these processes, developed by the California Department of Water Resources (DWR). IWFM couples a 3-D finite element groundwater flow process and 1-D land surface, lake, stream flow and vertical unsaturated-zone flow processes which are solved simultaneously at each time step. The groundwater flow system is simulated as a multilayer aquifer system with a mixture of confined and unconfined aquifers separated by semiconfining layers. The groundwater flow process can simulate changing aquifer conditions (confined to unconfined and vice versa), subsidence, tile drains, injection wells and pumping wells. The land surface process calculates elemental water budgets for agricultural, urban, riparian and native vegetation classes. Crop water demands are dynamically calculated using distributed soil properties, land use and crop data, and precipitation and evapotranspiration rates. The crop mix can also be automatically modified as a function of pumping lift using logit functions. Surface water diversions and groundwater pumping can each be specified, or can be automatically adjusted at run time to balance water supply with water demand. The land-surface process also routes runoff to streams and deep percolation to the unsaturated zone. Surface water networks are specified as a series of stream nodes (coincident with groundwater nodes) with specified bed elevation, conductance and stage-flow relationships. Stream nodes are linked to form stream reaches. Stream inflows at the model boundary, surface water diversion locations, and one or more surface water deliveries per location are specified. IWFM routes stream flows through the network, calculating groundwater-surface water interactions, accumulating inflows from runoff, and allocating available stream flows to meet specified or calculated deliveries. IWFM utilizes a very straight-forward input file structure, allowing rapid development of complex simulations. A key feature of IWFM is a new algorithm for computation of groundwater flow across element faces. Enhancements to version 3.0 include automatic time-tracking of input and output data sets, linkage with the HEC-DSS database, and dynamic crop allocation using logit functions. Utilities linking IWFM to the PEST automated calibration suite are also available. All source code, executables and documentation are available for download from the DWR web site. IWFM is currently being used to develop hydrologic simulations of California's Central Valley (C2VSIM); the west side of California's San Joaquin Valley (WESTSIM); Butte County, CA; Solano County, CA; Merced County, CA; and the Oregon side of the Walla Walla River Basin.

Simulation of groundwater and surface-water resources and evaluation of water-management alternatives for the Chamokane Creek basin, Stevens County, Washington

USGS Publications Warehouse

Ely, D. Matthew; Kahle, Sue C.

2012-01-01

A three-dimensional, transient numerical model of groundwater and surface-water flow was constructed for Chamokane Creek basin to better understand the groundwater-flow system and its relation to surface-water resources. The model described in this report can be used as a tool by water-management agencies and other stakeholders to quantitatively evaluate the effects of potential increases in groundwater pumping on groundwater and surface-water resources in the basin. The Chamokane Creek model was constructed using the U.S. Geological Survey (USGS) integrated model, GSFLOW. GSFLOW was developed to simulate coupled groundwater and surface-water resources. The model uses 1,000-foot grid cells that subdivide the model domain by 102 rows and 106 columns. Six hydrogeologic units in the model are represented using eight model layers. Daily precipitation and temperature were spatially distributed and subsequent groundwater recharge was computed within GSFLOW. Streamflows in Chamokane Creek and its major tributaries are simulated in the model by routing streamflow within a stream network that is coupled to the groundwater-flow system. Groundwater pumpage and surface-water diversions and returns specified in the model were derived from monthly and annual pumpage values previously estimated from another component of this study and new data reported by study partners. The model simulation period is water years 1980-2010 (October 1, 1979, to September 30, 2010), but the model was calibrated to the transient conditions for water years 1999-2010 (October 1, 1998, to September 30, 2010). Calibration was completed by using traditional trial-and-error methods and automated parameter-estimation techniques. The model adequately reproduces the measured time-series groundwater levels and daily streamflows. At well observation points, the mean difference between simulated and measured hydraulic heads is 7 feet with a root-mean-square error divided by the total difference in water levels of 4.7 percent. Simulated streamflow was compared to measured streamflow at the USGS streamflow-gaging station-Chamokane Creek below Falls, near Long Lake (12433200). Annual differences between measured and simulated streamflow for the site ranged from -63 to 22 percent. Calibrated model output includes a 31-year estimate of monthly water budget components for the hydrologic system. Five model applications (scenarios) were completed to obtain a better understanding of the relation between groundwater pumping and surface-water resources. The calibrated transient model was used to evaluate: (1) the connection between the upper- and middle-basin groundwater systems, (2) the effect of surface-water and groundwater uses in the middle basin, (3) the cumulative impacts of claims registry use and permit-exempt wells on Chamokane Creek streamflow, (4) the frequency of regulation due to impacted streamflow, and (5) the levels of domestic and stockwater use that can be regulated. The simulation results indicated that streamflow is affected by existing groundwater pumping in the upper and middle basins. Simulated water-management scenarios show streamflow increased relative to historical conditions as groundwater and surface-water withdrawals decreased.

Numerical Simulation of the Effects of Water Surface in Building Environment

NASA Astrophysics Data System (ADS)

Li, Guangyao; Pan, Yuqing; Yang, Li

2018-03-01

Water body could affect the thermal environment and airflow field in the building districts, because of its special thermal characteristics, evaporation and flat surface. The thermal influence of water body in Tongji University Jiading Campus front area was evaluated. First, a suitable evaporation model was selected and then was applied to calculate the boundary conditions of the water surface in the Fluent software. Next, the computational fluid dynamics (CFD) simulations were conducted on the models both with and without water, following the CFD practices guidelines. Finally, the outputs of the two simulations were compared with each other. Results showed that the effect of evaporative cooling from water surface strongly depends on the wind direction and temperature decrease was about 2∼5°C. The relative humidity within the enclosing area was affected by both the building arrangement and surrounding water. An increase of about 0.1∼0.2m/s of wind speed induced by the water evaporation was observed in the open space.

Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)

NASA Astrophysics Data System (ADS)

Dongol, R.; Wang, L.; Cormack, A. N.; Sundaram, S. K.

2018-05-01

Reactive potentials are increasingly used to study the properties of glasses and glass water reactions in a reactive molecular dynamics (MD) framework. In this study, we have simulated a ternary sodium aluminosilicate glass and investigated the initial stages of the glass surface-water reactions at 300 K using reactive force field (ReaxFF). On comparison of the simulated glass structures generated using ReaxFF and classical Buckingham potentials, our results show that the atomic density profiles calculated for the surface glass structures indicate a bond-angle distribution dependency. The atomic density profiles also show higher concentrations of non-bridging oxygens (NBOs) and sodium ions at the glass surface. Additionally, we present our results of formation of silanol species and the diffusion of water molecules at the glass surface using ReaxFF.

Applying downscaled global climate model data to a hydrodynamic surface-water and groundwater model

USGS Publications Warehouse

Swain, Eric; Stefanova, Lydia; Smith, Thomas

2014-01-01

Precipitation data from Global Climate Models have been downscaled to smaller regions. Adapting this downscaled precipitation data to a coupled hydrodynamic surface-water/groundwater model of southern Florida allows an examination of future conditions and their effect on groundwater levels, inundation patterns, surface-water stage and flows, and salinity. The downscaled rainfall data include the 1996-2001 time series from the European Center for Medium-Range Weather Forecasting ERA-40 simulation and both the 1996-1999 and 2038-2057 time series from two global climate models: the Community Climate System Model (CCSM) and the Geophysical Fluid Dynamic Laboratory (GFDL). Synthesized surface-water inflow datasets were developed for the 2038-2057 simulations. The resulting hydrologic simulations, with and without a 30-cm sea-level rise, were compared with each other and field data to analyze a range of projected conditions. Simulations predicted generally higher future stage and groundwater levels and surface-water flows, with sea-level rise inducing higher coastal salinities. A coincident rise in sea level, precipitation and surface-water flows resulted in a narrower inland saline/fresh transition zone. The inland areas were affected more by the rainfall difference than the sea-level rise, and the rainfall differences make little difference in coastal inundation, but a larger difference in coastal salinities.

The Modelling Analysis of the Response of Convective Transport of Energy and Water to Multiscale Surface Heterogeneity over Tibetan Plateau

NASA Astrophysics Data System (ADS)

SUN, G.; Hu, Z.; Ma, Y.; Ma, W.

2017-12-01

The land-atmospheric interactions over a heterogeneous surface is a tricky issue for accurately understanding the energy-water exchanges between land surface and atmosphere. We investigate the vertical transport of energy and water over a heterogeneous land surface in Tibetan Plateau during the evolution of the convective boundary layer using large eddy simulation (WRF_LES). The surface heterogeneity is created according to remote sensing images from high spatial resolution LandSat ETM+ images. The PBL characteristics over a heterogeneous surface are analyzed in terms of secondary circulations under different background wind conditions based on the horizontal and vertical distribution and evolution of wind. The characteristics of vertical transport of energy and heat over a heterogeneous surface are analyzed in terms of the horizontal distribution as well as temporal evolution of sensible and latent heat fluxes at different heights under different wind conditions on basis of the simulated results from WRF_LES. The characteristics of the heat and water transported into the free atmosphere from surface are also analyzed and quantified according to the simulated results from WRF_LES. The convective transport of energy and water are analyzed according to horizontal and vertical distributions of potential temperature and vapor under different background wind conditions. With the analysis based on the WRF_LES simulation, the performance of PBL schemes of mesoscale simulation (WRF_meso) is evaluated. The comparison between horizontal distribution of vertical fluxes and domain-averaged vertical fluxes of the energy and water in the free atmosphere is used to evaluate the performance of PBL schemes of WRF_meso in the simulation of vertical exchange of energy and water. This is an important variable because only the energy and water transported into free atmosphere is able to influence the regional and even global climate. This work would will be of great significance not only for understanding the land atmosphere interactions over a heterogeneous surface by evaluating and improving the performance PBL schemes in WRF-meso, but also for the understanding the profound effect of Tibetan Plateau on the regional and global climate.

Modifying WEPP to improve streamflow simulation in a Pacific Northwest watershed

Treesearch

A. Srivastava; M. Dobre; J. Q. Wu; W. J. Elliot; E. A. Bruner; S. Dun; E. S. Brooks; I. S. Miller

2013-01-01

The assessment of water yield from hillslopes into streams is critical in managing water supply and aquatic habitat. Streamflow is typically composed of surface runoff, subsurface lateral flow, and groundwater baseflow; baseflow sustains the stream during the dry season. The Water Erosion Prediction Project (WEPP) model simulates surface runoff, subsurface lateral flow...

Effects of Dimethyl Sulfoxide on Surface Water near Phospholipid Bilayers.

PubMed

Lee, Yuno; Pincus, Philip A; Hyeon, Changbong

2016-12-06

Despite much effort to probe the properties of dimethyl sulfoxide (DMSO) solution, the effects of DMSO on water, especially near plasma membrane surfaces, still remain elusive. By performing molecular dynamics simulations at varying DMSO concentrations (X DMSO ), we study how DMSO affects structural and dynamical properties of water in the vicinity of phospholipid bilayers. As proposed by a number of experiments, our simulations confirm that DMSO induces dehydration from bilayer surfaces and disrupts the H-bond structure of water. However, DMSO-enhanced water diffusivity at solvent-bilayer interfaces, an intriguing discovery reported by a spin-label measurement, is not confirmed in our simulations. To resolve this discrepancy, we examine the location of the spin label (Tempo) relative to the solvent-bilayer interface. In accord with the evidence in the literature, our simulations, which explicitly model Tempo-phosphatidylcholine, find that the Tempo moiety is equilibrated at ∼8-10 Å below the bilayer surface. Furthermore, the DMSO-enhanced surface-water diffusion is confirmed only when water diffusion is analyzed around the Tempo moiety that is immersed below the bilayer surface, which implies that the experimentally detected signal of water using Tempo stems from the interior of bilayers, not from the interface. Our analysis finds that the increase of water diffusion below the bilayer surface is coupled to the increase of area per lipid with an increasing X DMSO (≲10mol%). Underscoring the hydrophobic nature of the Tempo moiety, our study calls for careful re-evaluation of the use of Tempo in measurements on lipid bilayer surfaces. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Foulant Analysis of Three RO Membranes Used in Treating Simulated Brackish Water of the Iraqi Marshes

PubMed Central

Sachit, Dawood Eisa; Veenstra, John N.

2017-01-01

In this work, three different types of Reverse Osmosis (RO) (Thin-Film Composite (SE), Cellulose Acetate (CE), and Polyamide (AD)) were used to perform foulant analysis (autopsy) study on the deposited materials from three different simulated brackish surface feed waters. The brackish surface water qualities represented the water quality in Iraqi marshes. The main foulants from the simulated feed waters were characterized by using Scanning Electron Microscope (SEM) images and Energy-Dispersive X-ray Spectroscopy (EDXS) spectra. The effect of feed water temperatures (37 °C and 11 °C) on the formation of the fouled material deposited on the membrane surface was examined in this study. Also, pretreatment by a 0.1 micron microfiltration (MF) membrane of the simulated feed water in advance of the RO membrane on the precipitated material on the membrane surface was investigated. Finally, Fourier Transform Infrared Spectroscopy (FTIR) analysis was used to identify the functional groups of the organic matter deposited on the RO membrane surfaces. The SEM images and EDSX spectra suggested that the fouled material was mainly organic matter, and the major crystal deposited on the RO membrane was calcium carbonate (CaCO3). The FTIR spectra of the fouled RO membranes suggested that the constituents of the fouled material included aliphatic and aromatic compounds. PMID:28406468

Simulation of the Regional Ground-Water-Flow System and Ground-Water/Surface-Water Interaction in the Rock River Basin, Wisconsin

USGS Publications Warehouse

Juckem, Paul F.

2009-01-01

A regional, two-dimensional, areal ground-water-flow model was developed to simulate the ground-water-flow system and ground-water/surface-water interaction in the Rock River Basin. The model was developed by the U.S. Geological Survey (USGS), in cooperation with the Rock River Coalition. The objectives of the regional model were to improve understanding of the ground-water-flow system and to develop a tool suitable for evaluating the effects of potential regional water-management programs. The computer code GFLOW was used because of the ease with which the model can simulate ground-water/surface-water interactions, provide a framework for simulating regional ground-water-flow systems, and be refined in a stepwise fashion to incorporate new data and simulate ground-water-flow patterns at multiple scales. The ground-water-flow model described in this report simulates the major hydrogeologic features of the modeled area, including bedrock and surficial aquifers, ground-water/surface-water interactions, and ground-water withdrawals from high-capacity wells. The steady-state model treats the ground-water-flow system as a single layer with hydraulic conductivity and base elevation zones that reflect the distribution of lithologic groups above the Precambrian bedrock and a regionally significant confining unit, the Maquoketa Formation. In the eastern part of the Basin where the shale-rich Maquoketa Formation is present, deep ground-water flow in the sandstone aquifer below the Maquoketa Formation was not simulated directly, but flow into this aquifer was incorporated into the GFLOW model from previous work in southeastern Wisconsin. Recharge was constrained primarily by stream base-flow estimates and was applied uniformly within zones guided by regional infiltration estimates for soils. The model includes average ground-water withdrawals from 1997 to 2006 for municipal wells and from 1997 to 2005 for high-capacity irrigation, industrial, and commercial wells. In addition, the model routes tributary base flow through the river network to the Rock River. The parameter-estimation code PEST was linked to the GFLOW model to select the combination of parameter values best able to match more than 8,000 water-level measurements and base-flow estimates at 9 streamgages. Results from the calibrated GFLOW model show simulated (1) ground-water-flow directions, (2) ground-water/surface-water interactions, as depicted in a map of gaining and losing river and lake sections, (3) ground-water contributing areas for selected tributary rivers, and (4) areas of relatively local ground water captured by rivers. Ground-water flow patterns are controlled primarily by river geometries, with most river sections gaining water from the ground-water-flow system; losing sections are most common on the downgradient shore of lakes and reservoirs or near major pumping centers. Ground-water contributing areas to tributary rivers generally coincide with surface watersheds; however the locations of ground-water divides are controlled by the water table, whereas surface-water divides are controlled by surface topography. Finally, areas of relatively local ground water captured by rivers generally extend upgradient from rivers but are modified by the regional flow pattern, such that these areas tend to shift toward regional ground-water divides for relatively small rivers. It is important to recognize the limitations of this regional-scale model. Heterogeneities in subsurface properties and in recharge rates are considered only at a very broad scale (miles to tens of miles). No account is taken of vertical variations in properties or pumping rates, and no provision is made to account for stacked ground-water-flow systems that have different flow patterns at different depths. Small-scale flow systems (hundreds to thousands of feet) associated with minor water bodies are not considered; as a result, the model is not currently designed for simulating site-specifi

High-resolution Continental Scale Land Surface Model incorporating Land-water Management in United States

NASA Astrophysics Data System (ADS)

Shin, S.; Pokhrel, Y. N.

2016-12-01

Land surface models have been used to assess water resources sustainability under changing Earth environment and increasing human water needs. Overwhelming observational records indicate that human activities have ubiquitous and pertinent effects on the hydrologic cycle; however, they have been crudely represented in large scale land surface models. In this study, we enhance an integrated continental-scale land hydrology model named Leaf-Hydro-Flood to better represent land-water management. The model is implemented at high resolution (5km grids) over the continental US. Surface water and groundwater are withdrawn based on actual practices. Newly added irrigation, water diversion, and dam operation schemes allow better simulations of stream flows, evapotranspiration, and infiltration. Results of various hydrologic fluxes and stores from two sets of simulation (one with and the other without human activities) are compared over a range of river basin and aquifer scales. The improved simulations of land hydrology have potential to build consistent modeling framework for human-water-climate interactions.

Surface wave effects on water temperature in the Baltic Sea: simulations with the coupled NEMO-WAM model

NASA Astrophysics Data System (ADS)

Alari, Victor; Staneva, Joanna; Breivik, Øyvind; Bidlot, Jean-Raymond; Mogensen, Kristian; Janssen, Peter

2016-08-01

Coupled circulation (NEMO) and wave model (WAM) system was used to study the effects of surface ocean waves on water temperature distribution and heat exchange at regional scale (the Baltic Sea). Four scenarios—including Stokes-Coriolis force, sea-state dependent energy flux (additional turbulent kinetic energy due to breaking waves), sea-state dependent momentum flux and the combination these forcings—were simulated to test the impact of different terms on simulated temperature distribution. The scenario simulations were compared to a control simulation, which included a constant wave-breaking coefficient, but otherwise was without any wave effects. The results indicate a pronounced effect of waves on surface temperature, on the distribution of vertical temperature and on upwelling's. Overall, when all three wave effects were accounted for, did the estimates of temperature improve compared to control simulation. During the summer, the wave-induced water temperature changes were up to 1 °C. In northern parts of the Baltic Sea, a warming of the surface layer occurs in the wave included simulations in summer months. This in turn reduces the cold bias between simulated and measured data, e.g. the control simulation was too cold compared to measurements. The warming is related to sea-state dependent energy flux. This implies that a spatio-temporally varying wave-breaking coefficient is necessary, because it depends on actual sea state. Wave-induced cooling is mostly observed in near-coastal areas and is the result of intensified upwelling in the scenario, when Stokes-Coriolis forcing is accounted for. Accounting for sea-state dependent momentum flux results in modified heat exchange at the water-air boundary which consequently leads to warming of surface water compared to control simulation.

Global modeling of withdrawal, allocation and consumptive use of surface water and groundwater resources

NASA Astrophysics Data System (ADS)

Wada, Y.; Wisser, D.; Bierkens, M. F. P.

2013-02-01

To sustain growing food demand and increasing standard of living, global water withdrawal and consumptive water use have been increasing rapidly. To analyze the human perturbation on water resources consistently over a large scale, a number of macro-scale hydrological models (MHMs) have been developed over the recent decades. However, few models consider the feedback between water availability and water demand, and even fewer models explicitly incorporate water allocation from surface water and groundwater resources. Here, we integrate a global water demand model into a global water balance model, and simulate water withdrawal and consumptive water use over the period 1979-2010, considering water allocation from surface water and groundwater resources and explicitly taking into account feedbacks between supply and demand, using two re-analysis products: ERA-Interim and MERRA. We implement an irrigation water scheme, which works dynamically with daily surface and soil water balance, and include a newly available extensive reservoir data set. Simulated surface water and groundwater withdrawal show generally good agreement with available reported national and sub-national statistics. The results show a consistent increase in both surface water and groundwater use worldwide, but groundwater use has been increasing more rapidly than surface water use since the 1990s. Human impacts on terrestrial water storage (TWS) signals are evident, altering the seasonal and inter-annual variability. The alteration is particularly large over the heavily regulated basins such as the Colorado and the Columbia, and over the major irrigated basins such as the Mississippi, the Indus, and the Ganges. Including human water use generally improves the correlation of simulated TWS anomalies with those of the GRACE observations.

Connection Zones, Surface Water - Groundwater: Aquifers Associated To Niger Central Delta, In Mali.

NASA Astrophysics Data System (ADS)

Kone, S.

2016-12-01

Surface water infiltration recharging Mali aquifers occurs through, underlying perched hydrogeological networks, lacustrine zones of the Central Delta or inundation valleys. The mapping of both the Surface water and the Groundwater, their types and availabilities, are briefly presented, and the focus of the study is on the types of hydraulic connections between these water bodies. The aquifers hydraulically connected to the Niger Central Delta flows systems are Continental Terminal/Quaternary, and they concern some areas where either inundation or perennial surface water flow occurs. These aquifers belong to the hydrogeological Unit of Central Delta where the recharge by surface water is estimated to be five percent of the flow loss between the entry and the outlet of this hydrological system. Some attempts of simulation along with a review based on the first studies synthetized in "Synthese Hydrogeologique du Mali" would permit to pave the way to other studies on these hydraulically connected zones in Mali. A previews simulation study, about mapping the potential rate of pumping capacity, corroborates some observed structural characteristics and leads to subdivide the area in two hydrogeological sectors, and the present simulation studies focus on the sector "Macina -Diaka" where surface water are in hydraulic relation with groundwater.

Patterned gradient surface for spontaneous droplet transportation and water collection: simulation and experiment

NASA Astrophysics Data System (ADS)

Tan, Xianhua; Zhu, Yiying; Shi, Tielin; Tang, Zirong; Liao, Guanglan

2016-11-01

We demonstrate spontaneous droplet transportation and water collection on wedge-shaped gradient surfaces consisting of alternating hydrophilic and hydrophobic regions. Droplets on the surfaces are modeled and simulated to analyze the Gibbs free energy and free energy gradient distributions. Big half-apex angle and great wettability difference result in considerable free energy gradient, corresponding to large driving force for spontaneous droplet transportation, thus causing the droplets to move towards the open end of the wedge-shaped hydrophilic regions, where the Gibbs free energy is low. Gradient surfaces are then fabricated and tested. Filmwise condensation begins on the hydrophilic regions, forming wedge-shaped tracks for water collection. Dropwise condensation occurs on the hydrophobic regions, where the droplet size distribution and departure diameters are controlled by the width of the regions. Condensate water from both the hydrophilic and hydrophobic regions are collected directionally to the open end of the wedge-shaped hydrophilic regions, agreeing with the simulations. Directional droplet transport and controllable departure diameters make the branched gradient surfaces more efficient than smooth surfaces for water collection, which proves that gradient surfaces are potential in water collection, microfluidic devices, anti-fogging and self-cleaning.

Hydrogeology and simulation of ground-water flow and land-surface subsidence in the Chicot and Evangeline aquifers, Houston area, Texas

USGS Publications Warehouse

Kasmarek, Mark C.; Strom, Eric W.

2002-01-01

In November 1997, the U.S. Geological Survey, in cooperation with the City of Houston Utilities Planning Section and the City of Houston Department of Public Works & Engineering, began an investigation of the Chicot and Evangeline aquifers in the greater Houston area in Texas to better understand the hydrology, flow, and associated land-surface subsidence. The principal part of the investigation was a numerical finite-difference model (MODFLOW) developed to simulate ground-water flow and land-surface subsidence in an 18,100-square-mile area encompassing greater Houston.The focus of the study was Harris and Galveston Counties, but other counties were included to achieve the appropriate boundary conditions. The model was vertically discretized into three 103-row by 109-column layers resulting in a total of 33,681 grid cells. Layer 1 represents the water table using a specified head, layer 2 represents the Chicot aquifer, and layer 3 represents the Evangeline aquifer.Simulations were made under transient conditions for 31 ground-water-withdrawal (stress) periods spanning 1891–1996. The years 1977 and 1996 were chosen as potentiometric-surface calibration periods for the model. Simulated and measured potentiometric surfaces of the Chicot and Evangeline aquifers for 1977 match closely. Waterlevel measurements indicate that by 1977, large ground-water withdrawals in east-central and southeastern areas of Harris County had caused the potentiometric surfaces to decline as much as 250 feet below sea level in the Chicot aquifer and as much as 350 feet below sea level in the Evangeline aquifer. Simulated and measured potentiometric surfaces of the Chicot and Evangeline aquifers for 1996 also match closely. The large potentiometric-surface decline in 1977 in the southeastern Houston area showed significant recovery by 1996. The 1996 centers of potentiometric-surface decline are located much farther northwest. Potentiometric-surface declines of more than 200 feet below sea level in the Chicot aquifer and more than 350 feet below sea level in the Evangeline aquifer were measured in observation wells and simulated in the flow model.Simulation of land-surface subsidence and water released from storage in the clay layers was accomplished using the Interbed-Storage Package of the MODFLOW model. Land-surface subsidence was calibrated by comparing simulated long-term (1891–1995) and short-term (1978–95) land-surface subsidence with published maps of land-surface subsidence for about the same period until acceptable matches were achieved.Simulated 1996 Chicot aquifer flow rates indicate that a net flow of 562.5 cubic feet per second enters the Chicot aquifer in the outcrop area, and a net flow of 459.5 cubic feet per second passes through the Chicot aquifer into the Evangeline aquifer. The remaining 103.0 cubic feet per second of flow is withdrawn as pumpage, with a shortfall of about 84.9 cubic feet per second supplied to the wells from storage in sands and clays. Water simulated from storage in clays in the Chicot aquifer is about 19 percent of the total water withdrawn from the aquifer.Simulated 1996 Evangeline aquifer flow rates indicate that a net flow of 14.8 cubic feet per second enters the Evangeline aquifer in the outcrop area, and a net flow of 459.5 cubic feet per second passes through the Chicot aquifer into the Evangeline aquifer for a total inflow of 474.3 cubic feet per second. A greater amount, 528.6 cubic feet per second, is withdrawn by wells; the shortfall of about 54.8 cubic feet per second is supplied from storage in sands and clays. Water simulated from storage in clays in the Evangeline aquifer is about 10 percent of the total water withdrawn from the aquifer.

Estimation of open water evaporation using land-based meteorological data

NASA Astrophysics Data System (ADS)

Li, Fawen; Zhao, Yong

2017-10-01

Water surface evaporation is an important process in the hydrologic and energy cycles. Accurate simulation of water evaporation is important for the evaluation of water resources. In this paper, using meteorological data from the Aixinzhuang reservoir, the main factors affecting water surface evaporation were determined by the principal component analysis method. To illustrate the influence of these factors on water surface evaporation, the paper first adopted the Dalton model to simulate water surface evaporation. The results showed that the simulation precision was poor for the peak value zone. To improve the model simulation's precision, a modified Dalton model considering relative humidity was proposed. The results show that the 10-day average relative error is 17.2%, assessed as qualified; the monthly average relative error is 12.5%, assessed as qualified; and the yearly average relative error is 3.4%, assessed as excellent. To validate its applicability, the meteorological data of Kuancheng station in the Luan River basin were selected to test the modified model. The results show that the 10-day average relative error is 15.4%, assessed as qualified; the monthly average relative error is 13.3%, assessed as qualified; and the yearly average relative error is 6.0%, assessed as good. These results showed that the modified model had good applicability and versatility. The research results can provide technical support for the calculation of water surface evaporation in northern China or similar regions.

Water-resources optimization model for Santa Barbara, California

USGS Publications Warehouse

Nishikawa, Tracy

1998-01-01

A simulation-optimization model has been developed for the optimal management of the city of Santa Barbara's water resources during a drought. The model, which links groundwater simulation with linear programming, has a planning horizon of 5 years. The objective is to minimize the cost of water supply subject to: water demand constraints, hydraulic head constraints to control seawater intrusion, and water capacity constraints. The decision variables are montly water deliveries from surface water and groundwater. The state variables are hydraulic heads. The drought of 1947-51 is the city's worst drought on record, and simulated surface-water supplies for this period were used as a basis for testing optimal management of current water resources under drought conditions. The simulation-optimization model was applied using three reservoir operation rules. In addition, the model's sensitivity to demand, carry over [the storage of water in one year for use in the later year(s)], head constraints, and capacity constraints was tested.

Global SWOT Data Assimilation of River Hydrodynamic Model; the Twin Simulation Test of CaMa-Flood

NASA Astrophysics Data System (ADS)

Ikeshima, D.; Yamazaki, D.; Kanae, S.

2016-12-01

CaMa-Flood is a global scale model for simulating hydrodynamics in large scale rivers. It can simulate river hydrodynamics such as river discharge, flooded area, water depth and so on by inputting water runoff derived from land surface model. Recently many improvements at parameters or terrestrial data are under process to enhance the reproducibility of true natural phenomena. However, there are still some errors between nature and simulated result due to uncertainties in each model. SWOT (Surface water and Ocean Topography) is a satellite, which is going to be launched in 2021, can measure open water surface elevation. SWOT observed data can be used to calibrate hydrodynamics model at river flow forecasting and is expected to improve model's accuracy. Combining observation data into model to calibrate is called data assimilation. In this research, we developed data-assimilated river flow simulation system in global scale, using CaMa-Flood as river hydrodynamics model and simulated SWOT as observation data. Generally at data assimilation, calibrating "model value" with "observation value" makes "assimilated value". However, the observed data of SWOT satellite will not be available until its launch in 2021. Instead, we simulated the SWOT observed data using CaMa-Flood. Putting "pure input" into CaMa-Flood produce "true water storage". Extracting actual daily swath of SWOT from "true water storage" made simulated observation. For "model value", we made "disturbed water storage" by putting "noise disturbed input" to CaMa-Flood. Since both "model value" and "observation value" are made by same model, we named this twin simulation. At twin simulation, simulated observation of "true water storage" is combined with "disturbed water storage" to make "assimilated value". As the data assimilation method, we used ensemble Kalman filter. If "assimilated value" is closer to "true water storage" than "disturbed water storage", the data assimilation can be marked effective. Also by changing the input disturbance of "disturbed water storage", acceptable rate of uncertainty at the input may be discussed.

Effects of Atmospheric Water and Surface Wind on Passive Microwave Retrievals of Sea Ice Concentration: a Simulation Study

NASA Astrophysics Data System (ADS)

Shin, D.; Chiu, L. S.; Clemente-Colon, P.

2006-05-01

The atmospheric effects on the retrieval of sea ice concentration from passive microwave sensors are examined using simulated data typical for the Arctic summer. The simulation includes atmospheric contributions of cloud liquid water, water vapor and surface wind on the microwave signatures. A plane parallel radiative transfer model is used to compute brightness temperatures at SSM/I frequencies over surfaces that contain open water, first-year (FY) ice and multi-year (MY) ice and their combinations. Synthetic retrievals in this study use the NASA Team (NT) algorithm for the estimation of sea ice concentrations. This study shows that if the satellite sensor's field of view is filled with only FY ice the retrieval is not much affected by the atmospheric conditions due to the high contrast between emission signals from FY ice surface and the signals from the atmosphere. Pure MY ice concentration is generally underestimated due to the low MY ice surface emissivity that results in the enhancement of emission signals from the atmospheric parameters. Simulation results in marginal ice areas also show that the atmospheric effects from cloud liquid water, water vapor and surface wind tend to degrade the accuracy at low sea ice concentration. FY ice concentration is overestimated and MY ice concentration is underestimated in the presence of atmospheric water and surface wind at low ice concentration. This compensating effect reduces the retrieval uncertainties of total (FY and MY) ice concentration. Over marginal ice zones, our results suggest that strong surface wind is more important than atmospheric water in contributing to the retrieval errors of total ice concentrations in the normal ranges of these variables.

Molecular dynamics simulations of amphiphilic graft copolymer molecules at a water/air interface.

PubMed

Anderson, Philip M; Wilson, Mark R

2004-11-01

Fully atomistic molecular dynamics simulations of amphiphilic graft copolymer molecules have been performed at a range of surface concentrations at a water/air interface. These simulations are compared to experimental results from a corresponding system over a similar range of surface concentrations. Neutron reflectivity data calculated from the simulation trajectories agrees well with experimentally acquired profiles. In particular, excellent agreement in neutron reflectivity is found for lower surface concentration simulations. A simulation of a poly(ethylene oxide) (PEO) chain in aqueous solution has also been performed. This simulation allows the conformational behavior of the free PEO chain and those tethered to the interface in the previous simulations to be compared. (c) 2004 American Institute of Physics.

Digital-model simulation of the glacial-outwash aquifer, Otter Creek-Dry Creek basin, Cortland County, New York

USGS Publications Warehouse

Cosner, O.J.; Harsh, J.F.

1978-01-01

The city of Cortland, New York, and surrounding areas obtain water from the highly productive glacial-outwash aquifer underlying the Otter Creek-Dry Creek basin. Pumpage from the aquifer in 1976 was approximately 6.3 million gallons per day and is expected to increase as a result of population growth and urbanization. A digital ground-water model that uses a finite-difference approximation technique to solve partial differential equations of flow through a porous medium was used to simulate the movement of water within the aquifer. The model was calibrated to equilibrium conditions by comparing water levels measured in the aquifer in March 1976 with those computed by the model. Then, from the simulated water-level surface for March, a transient-condition run was made to simulate the surface as measured in September 1976. Computed water levels presented as contours are generally in close agreement with potentiometric-surface maps prepared from field measurements of March and September 1976. (Woodard-USGS)

Reactive wetting properties of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Brandt, Erik G.; Agosta, Lorenzo; Lyubartsev, Alexander P.

2016-07-01

Small-sized wet TiO2 nanoparticles have been investigated by ab initio molecular dynamics simulations. Chemical and physical adsorption of water on the TiO2-water interface was studied as a function of water content, ranging from dry nanoparticles to wet nanoparticles with monolayer coverage of water. The surface reactivity was shown to be a concave function of water content and driven by surface defects. The local coordination number at the defect was identified as the key factor to decide whether water adsorption proceeds through dissociation or physisorption on the surface. A consistent picture of TiO2 nanoparticle wetting at the microscopic level emerges, which corroborates existing experimental data and gives further insight into the molecular mechanisms behind nanoparticle wetting. These calculations will facilitate the engineering of metal oxide nanoparticles with a controlled catalytic water activity.Small-sized wet TiO2 nanoparticles have been investigated by ab initio molecular dynamics simulations. Chemical and physical adsorption of water on the TiO2-water interface was studied as a function of water content, ranging from dry nanoparticles to wet nanoparticles with monolayer coverage of water. The surface reactivity was shown to be a concave function of water content and driven by surface defects. The local coordination number at the defect was identified as the key factor to decide whether water adsorption proceeds through dissociation or physisorption on the surface. A consistent picture of TiO2 nanoparticle wetting at the microscopic level emerges, which corroborates existing experimental data and gives further insight into the molecular mechanisms behind nanoparticle wetting. These calculations will facilitate the engineering of metal oxide nanoparticles with a controlled catalytic water activity. Electronic supplementary information (ESI) available: Simulation data on equilibration of energies and structures (root-mean-square-deviations and coordination numbers); radial distribution functions for all O-Ti pairs over the entire data domain; comparison of coordination number distributions for dry and wet nanoparticles; dynamics of water reactivity; high-resolution electron density for the rutile NP. A movie of the simulation trajectory for the rutile (TiO2)24.30H2O system. See DOI: 10.1039/C6NR02791A

Structure and Dynamics of Forsterite-scCO2/H2O Interfaces as a Function of Water Content

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kerisit, Sebastien N.; Weare, John H.; Felmy, Andrew R.

Molecular dynamics (MD) simulations of forsterite surfaces in contact with supercritical carbon dioxide (scCO2) fluids of varying water content were performed to determine the partition of water between the scCO2 fluid and the mineral surface, the nature of CO2 and H2O bonding at the interface, and the regions of the interface that may be conducive to HxCO3(2-x)- formation. Calculations of the free energy of the associative adsorption of water onto the (010) forsterite surface from the scCO2 phase indicated that the formation of a water film up to three-monolayer thick can be exothermic even for water contents below the watermore » saturation concentration of the scCO2 fluid. In MD simulations of scCO2/H2O mixtures in contact with the (010) forsterite surface, H2O was found to readily displace CO2 at the surface and, therefore, CO2 directly contacted the surface only for water coverages below two monolayers. For thicker water films, a two-monolayer hydration layer formed that CO2 could not penetrate. Simulations of the hydroxylated (010) surface and of the (011) surface suggested that this conclusion can be extended to forsterite surfaces with different surface structures and/or compositions. The density, diffusion, and degree of hydration of CO2 as well as the extent of CO2/H2O mixing at the interface were all predicted to depend strongly on the thickness of the water-rich film, i.e., on the water content of the scCO2 fluid.« less

Ground-water/surface-water responses to global climate simulations, Santa Clara-Calleguas basin, Ventura County, California, 1950-93

USGS Publications Warehouse

Hanson, Randall T.; Dettinger, Michael D.

2005-01-01

Climate variations can play an important, if not always crucial, role in successful conjunctive management of ground water and surface water resources. This will require accurate accounting of the links between variations in climate, recharge, and withdrawal from the resource systems, accurate projection or predictions of the climate variations, and accurate simulation of the responses of the resource systems. To assess linkages and predictability of climate influences on conjunctive management, global climate model (GCM) simulated precipitation rates were used to estimate inflows and outflows from a regional ground water model (RGWM) of the coastal aquifers of the Santa Clara-Calleguas Basin at Ventura, California, for 1950 to 1993. Interannual to interdecadal time scales of the El Niño Southern Oscillation (ENSO) and Pacific Decadal Oscillation (PDO) climate variations are imparted to simulated precipitation variations in the Southern California area and are realistically imparted to the simulated ground water level variations through the climate-driven recharge (and discharge) variations. For example, the simulated average ground water level response at a key observation well in the basin to ENSO variations of tropical Pacific sea surface temperatures is 1.2 m/°C, compared to 0.9 m/°C in observations. This close agreement shows that the GCM-RGWM combination can translate global scale climate variations into realistic local ground water responses. Probability distributions of simulated ground water level excursions above a local water level threshold for potential seawater intrusion compare well to the corresponding distributions from observations and historical RGWM simulations, demonstrating the combination's potential usefulness for water management and planning. Thus the GCM-RGWM combination could be used for planning purposes and — when the GCM forecast skills are adequate — for near term predictions.

Ground water/surface water responses to global climate simulations, Santa Clara-Calleguas Basin, Ventura, California

USGS Publications Warehouse

Hanson, R.T.; Dettinger, M.D.

2005-01-01

Climate variations can play an important, if not always crucial, role in successful conjunctive management of ground water and surface water resources. This will require accurate accounting of the links between variations in climate, recharge, and withdrawal from the resource systems, accurate projection or predictions of the climate variations, and accurate simulation of the responses of the resource systems. To assess linkages and predictability of climate influences on conjunctive management, global climate model (GCM) simulated precipitation rates were used to estimate inflows and outflows from a regional ground water model (RGWM) of the coastal aquifers of the Santa ClaraCalleguas Basin at Ventura, California, for 1950 to 1993. Interannual to interdecadal time scales of the El Nin??o Southern Oscillation (ENSO) and Pacific Decadal Oscillation (PDO) climate variations are imparted to simulated precipitation variations in the Southern California area and are realistically imparted to the simulated ground water level variations through the climate-driven recharge (and discharge) variations. For example, the simulated average ground water level response at a key observation well in the basin to ENSO variations of tropical Pacific sea surface temperatures is 1.2 m/??C, compared to 0.9 m/??C in observations. This close agreement shows that the GCM-RGWM combination can translate global scale climate variations into realistic local ground water responses. Probability distributions of simulated ground water level excursions above a local water level threshold for potential seawater intrusion compare well to the corresponding distributions from observations and historical RGWM simulations, demonstrating the combination's potential usefulness for water management and planning. Thus the GCM-RGWM combination could be used for planning purposes and - when the GCM forecast skills are adequate - for near term predictions.

Comparing Noah-MP simulations of energy and water fluxes in the soil-vegetation-atmosphere continuum with plot scale measurements

NASA Astrophysics Data System (ADS)

Gayler, Sebastian; Wöhling, Thomas; Högy, Petra; Ingwersen, Joachim; Wizemann, Hans-Dieter; Wulfmeyer, Volker; Streck, Thilo

2013-04-01

During the last years, land-surface models have proven to perform well in several studies that compared simulated fluxes of water and energy from the land surface to the atmosphere against measured fluxes at the plot-scale. In contrast, considerable deficits of land-surface models have been identified to simulate soil water fluxes and vertical soil moisture distribution. For example, Gayler et al. (2013) showed that simplifications in the representation of root water uptake can result in insufficient simulations of the vertical distribution of soil moisture and its dynamics. However, in coupled simulations of the terrestrial water cycle, both sub-systems, the atmosphere and the subsurface hydrogeo-system, must fit together and models are needed, which are able to adequately simulate soil moisture, latent heat flux, and their interrelationship. Consequently, land-surface models must be further improved, e.g. by incorporation of advanced biogeophysics models. To improve the conceptual realism in biophysical and hydrological processes in the community land surface model Noah, this model was recently enhanced to Noah-MP by a multi-options framework to parameterize individual processes (Niu et al., 2011). Thus, in Noah-MP the user can choose from several alternative models for vegetation and hydrology processes that can be applied in different combinations. In this study, we evaluate the performance of different Noah-MP model settings to simulate water and energy fluxes across the land surface at two contrasting field sites in South-West Germany. The evaluation is done in 1D offline-mode, i.e. without coupling to an atmospheric model. The atmospheric forcing is provided by measured time series of the relevant variables. Simulation results are compared with eddy covariance measurements of turbulent fluxes and measured time series of soil moisture at different depths. The aims of the study are i) to carve out the most appropriate combination of process parameterizations in Noah-MP to simultaneously match the different components of the water and energy cycle at the field sites under consideration, and ii) to estimate the uncertainty in model structure. We further investigate the potential to improve simulation results by incorporating concepts of more advanced root water uptake models from agricultural field scale models into the land-surface-scheme. Gayler S, Ingwersen J, Priesack E, Wöhling T, Wulfmeyer V, Streck T (2013): Assessing the relevance of sub surface processes for the simulation of evapotranspiration and soil moisture dynamics with CLM3.5: Comparison with field data and crop model simulations. Environ. Earth Sci., 69(2), under revision. Niu G-Y, Yang Z-L, Mitchell KE, Chen F, Ek MB, Barlage M, Kumar A, Manning K, Niyogi D, Rosero E, Tewari M and Xia Y (2011): The community Noah land surface model with multiparameterization options (Noah-MP): 1. Model description and evaluation with local-scale measurements. Journal of Geophysical Research 116(D12109).

A "First Principles" Potential Energy Surface for Liquid Water from VRT Spectroscopy of Water Clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goldman, N; Leforestier, C; Saykally, R J

We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface. VRT(ASP-W)III is shown to not only be a model of high ''spectroscopic'' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared to those from ab initio Molecular Dynamics, other potentials of ''spectroscopic'' accuracy, and to experiment. The results herein represent the first time that a ''spectroscopic'' potential surface is able to correctly model condensed phase properties of water.

Simulation of sea surface wave influence on small target detection with airborne laser depth sounding.

PubMed

Tulldahl, H Michael; Steinvall, K Ove

2004-04-20

A theoretical model for simulation of airborne depth-sounding lidar is presented with the purpose of analyzing the influence from water surface waves on the ability to detect 1-m3 targets placed on the sea bottom. Although water clarity is the main limitation, sea surface waves can significantly affect the detectability. The detection probability for a target at a 9-m depth can be above 90% at 1-m/s wind and below 80% at 6-m/s wind for the same water clarity. The simulation model contains both numerical and analytical components. Simulated data are compared with measured data and give realistic results for bottom depths between 3 and 10 m.

Recent Approaches to Modeling Transport of Mercury in Surface Water and Groundwater - Case Study in Upper East Fork Poplar Creek, Oak Ridge, TN - 13349

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bostick, Kent; Daniel, Anamary; Tachiev, Georgio

2013-07-01

In this case study, groundwater/surface water modeling was used to determine efficacy of stabilization in place with hydrologic isolation for remediation of mercury contaminated areas in the Upper East Fork Poplar Creek (UEFPC) Watershed in Oak Ridge, TN. The modeling simulates the potential for mercury in soil to contaminate groundwater above industrial use risk standards and to contribute to surface water contamination. The modeling approach is unique in that it couples watershed hydrology with the total mercury transport and provides a tool for analysis of changes in mercury load related to daily precipitation, evaporation, and runoff from storms. The modelmore » also allows for simulation of colloidal transport of total mercury in surface water. Previous models for the watershed only simulated average yearly conditions and dissolved concentrations that are not sufficient for predicting mercury flux under variable flow conditions that control colloidal transport of mercury in the watershed. The transport of mercury from groundwater to surface water from mercury sources identified from information in the Oak Ridge Environmental Information System was simulated using a watershed scale model calibrated to match observed daily creek flow, total suspended solids and mercury fluxes. Mercury sources at the former Building 81-10 area, where mercury was previously retorted, were modeled using a telescopic refined mesh with boundary conditions extracted from the watershed model. Modeling on a watershed scale indicated that only source excavation for soils/sediment in the vicinity of UEFPC had any effect on mercury flux in surface water. The simulations showed that colloidal transport contributed 85 percent of the total mercury flux leaving the UEFPC watershed under high flow conditions. Simulation of dissolved mercury transport from liquid elemental mercury and adsorbed sources in soil at former Building 81-10 indicated that dissolved concentrations are orders of magnitude below a target industrial groundwater concentration beneath the source and would not influence concentrations in surface water at Station 17. This analysis addressed only shallow concentrations in soil and the shallow groundwater flow path in soil and unconsolidated sediments to UEFPC. Other mercury sources may occur in bedrock and transport though bedrock to UEFPC may contribute to the mercury flux at Station 17. Generally mercury in the source areas adjacent to the stream and in sediment that is eroding can contribute to the flux of mercury in surface water. Because colloidally adsorbed mercury can be transported in surface water, actions that trap colloids and or hydrologically isolate surface water runoff from source areas would reduce the flux of mercury in surface water. Mercury in soil is highly adsorbed and transport in the groundwater system is very limited under porous media conditions. (authors)« less

Surface Adsorption in Nonpolarizable Atomic Models.

PubMed

Whitmer, Jonathan K; Joshi, Abhijeet A; Carlton, Rebecca J; Abbott, Nicholas L; de Pablo, Juan J

2014-12-09

Many ionic solutions exhibit species-dependent properties, including surface tension and the salting-out of proteins. These effects may be loosely quantified in terms of the Hofmeister series, first identified in the context of protein solubility. Here, our interest is to develop atomistic models capable of capturing Hofmeister effects rigorously. Importantly, we aim to capture this dependence in computationally cheap "hard" ionic models, which do not exhibit dynamic polarization. To do this, we have performed an investigation detailing the effects of the water model on these properties. Though incredibly important, the role of water models in simulation of ionic solutions and biological systems is essentially unexplored. We quantify this via the ion-dependent surface attraction of the halide series (Cl, Br, I) and, in so doing, determine the relative importance of various hypothesized contributions to ionic surface free energies. Importantly, we demonstrate surface adsorption can result in hard ionic models combined with a thermodynamically accurate representation of the water molecule (TIP4Q). The effect observed in simulations of iodide is commensurate with previous calculations of the surface potential of mean force in rigid molecular dynamics and polarizable density-functional models. Our calculations are direct simulation evidence of the subtle but sensitive role of water thermodynamics in atomistic simulations.

Effect of inlet modelling on surface drainage in coupled urban flood simulation

NASA Astrophysics Data System (ADS)

Jang, Jiun-Huei; Chang, Tien-Hao; Chen, Wei-Bo

2018-07-01

For a highly developed urban area with complete drainage systems, flood simulation is necessary for describing the flow dynamics from rainfall, to surface runoff, and to sewer flow. In this study, a coupled flood model based on diffusion wave equations was proposed to simulate one-dimensional sewer flow and two-dimensional overland flow simultaneously. The overland flow model provides details on the rainfall-runoff process to estimate the excess runoff that enters the sewer system through street inlets for sewer flow routing. Three types of inlet modelling are considered in this study, including the manhole-based approach that ignores the street inlets by draining surface water directly into manholes, the inlet-manhole approach that drains surface water into manholes that are each connected to multiple inlets, and the inlet-node approach that drains surface water into sewer nodes that are connected to individual inlets. The simulation results were compared with a high-intensity rainstorm event that occurred in 2015 in Taipei City. In the verification of the maximum flood extent, the two approaches that considered street inlets performed considerably better than that without street inlets. When considering the aforementioned models in terms of temporal flood variation, using manholes as receivers leads to an overall inefficient draining of the surface water either by the manhole-based approach or by the inlet-manhole approach. Using the inlet-node approach is more reasonable than using the inlet-manhole approach because the inlet-node approach greatly reduces the fluctuation of the sewer water level. The inlet-node approach is more efficient in draining surface water by reducing flood volume by 13% compared with the inlet-manhole approach and by 41% compared with the manhole-based approach. The results show that inlet modeling has a strong influence on drainage efficiency in coupled flood simulation.

A deformable surface model for real-time water drop animation.

PubMed

Zhang, Yizhong; Wang, Huamin; Wang, Shuai; Tong, Yiying; Zhou, Kun

2012-08-01

A water drop behaves differently from a large water body because of its strong viscosity and surface tension under the small scale. Surface tension causes the motion of a water drop to be largely determined by its boundary surface. Meanwhile, viscosity makes the interior of a water drop less relevant to its motion, as the smooth velocity field can be well approximated by an interpolation of the velocity on the boundary. Consequently, we propose a fast deformable surface model to realistically animate water drops and their flowing behaviors on solid surfaces. Our system efficiently simulates water drop motions in a Lagrangian fashion, by reducing 3D fluid dynamics over the whole liquid volume to a deformable surface model. In each time step, the model uses an implicit mean curvature flow operator to produce surface tension effects, a contact angle operator to change droplet shapes on solid surfaces, and a set of mesh connectivity updates to handle topological changes and improve mesh quality over time. Our numerical experiments demonstrate a variety of physically plausible water drop phenomena at a real-time rate, including capillary waves when water drops collide, pinch-off of water jets, and droplets flowing over solid materials. The whole system performs orders-of-magnitude faster than existing simulation approaches that generate comparable water drop effects.

Documentation of the Surface-Water Routing (SWR1) Process for modeling surface-water flow with the U.S. Geological Survey Modular Ground-Water Model (MODFLOW-2005)

USGS Publications Warehouse

Hughes, Joseph D.; Langevin, Christian D.; Chartier, Kevin L.; White, Jeremy T.

2012-01-01

A flexible Surface-Water Routing (SWR1) Process that solves the continuity equation for one-dimensional and two-dimensional surface-water flow routing has been developed for the U.S. Geological Survey three-dimensional groundwater model, MODFLOW-2005. Simple level- and tilted-pool reservoir routing and a diffusive-wave approximation of the Saint-Venant equations have been implemented. Both methods can be implemented in the same model and the solution method can be simplified to represent constant-stage elements that are functionally equivalent to the standard MODFLOW River or Drain Package boundary conditions. A generic approach has been used to represent surface-water features (reaches) and allows implementation of a variety of geometric forms. One-dimensional geometric forms include rectangular, trapezoidal, and irregular cross section reaches to simulate one-dimensional surface-water features, such as canals and streams. Two-dimensional geometric forms include reaches defined using specified stage-volume-area-perimeter (SVAP) tables and reaches covering entire finite-difference grid cells to simulate two-dimensional surface-water features, such as wetlands and lakes. Specified SVAP tables can be used to represent reaches that are smaller than the finite-difference grid cell (for example, isolated lakes), or reaches that cannot be represented accurately using the defined top of the model. Specified lateral flows (which can represent point and distributed flows) and stage-dependent rainfall and evaporation can be applied to each reach. The SWR1 Process can be used with the MODFLOW Unsaturated Zone Flow (UZF1) Package to permit dynamic simulation of runoff from the land surface to specified reaches. Surface-water/groundwater interactions in the SWR1 Process are mathematically defined to be a function of the difference between simulated stages and groundwater levels, and the specific form of the reach conductance equation used in each reach. Conductance can be specified directly or calculated as a function of the simulated wetted perimeter and defined reach bed hydraulic properties, or as a weighted combination of both reach bed hydraulic properties and horizontal hydraulic conductivity. Each reach can be explicitly coupled to a single specific groundwater-model layer or coupled to multiple groundwater-model layers based on the reach geometry and groundwater-model layer elevations in the row and column containing the reach. Surface-water flow between reservoirs is simulated using control structures. Surface-water flow between reaches, simulated by the diffusive-wave approximation, can also be simulated using control structures. A variety of control structures have been included in the SWR1 Process and include (1) excess-volume structures, (2) uncontrolled-discharge structures, (3) pumps, (4) defined stage-discharge relations, (5) culverts, (6) fixed- or movable-crest weirs, and (7) fixed or operable gated spillways. Multiple control structures can be implemented in individual reaches and are treated as composite flow structures. Solution of the continuity equation at the reach-group scale (a single reach or a user-defined collection of individual reaches) is achieved using exact Newton methods with direct solution methods or exact and inexact Newton methods with Krylov sub-space methods. Newton methods have been used in the SWR1 Process because of their ability to solve nonlinear problems. Multiple SWR1 time steps can be simulated for each MODFLOW time step, and a simple adaptive time-step algorithm, based on user-specified rainfall, stage, flow, or convergence constraints, has been implemented to better resolve surface-water response. A simple linear- or sigmoid-depth scaling approach also has been implemented to account for increased bed roughness at small surface-water depths and to increase numerical stability. A line-search algorithm also has been included to improve the quality of the Newton-step upgrade vector, if possible. The SWR1 Process has been benchmarked against one- and two-dimensional numerical solutions from existing one- and two-dimensional numerical codes that solve the dynamic-wave approximation of the Saint-Venant equations. Two-dimensional solutions test the ability of the SWR1 Process to simulate the response of a surface-water system to (1) steady flow conditions for an inclined surface (solution of Manning's equation), and (2) transient inflow and rainfall for an inclined surface. The one-dimensional solution tests the ability of the SWR1 Process to simulate a looped network with multiple upstream inflows and several control structures. The SWR1 Process also has been compared to a level-pool reservoir solution. A synthetic test problem was developed to evaluate a number of different SWR1 solution options and simulate surface-water/groundwater interaction. The solution approach used in the SWR1 Process may not be applicable for all surface-water/groundwater problems. The SWR1 Process is best suited for modeling long-term changes (days to years) in surface-water and groundwater flow. Use of the SWR1 Process is not recommended for modeling the transient exchange of water between streams and aquifers when local and convective acceleration and other secondary effects (for example, wind and Coriolis forces) are substantial. Dam break evaluations and two-dimensional evaluations of spatially extensive domains are examples where acceleration terms and secondary effects would be significant, respectively.

Water Quality Assessment Simulation Program (WASP8): Upgrades to the Advanced Toxicant Module for Simulating Dissolved Chemicals, Nanomaterials, and Solids

EPA Science Inventory

The Water Quality Analysis Simulation Program (WASP) is a dynamic, spatially-resolved, differential mass balance fate and transport modeling framework. WASP is used to develop models to simulate concentrations of environmental contaminants in surface waters and sediments. As a mo...

Surface-water hydrology and runoff simulations for three basins in Pierce County, Washington

USGS Publications Warehouse

Mastin, M.C.

1996-01-01

The surface-water hydrology in Clear, Clarks, and Clover Creek Basins in central Pierce County, Washington, is described with a conceptual model of the runoff processes and then simulated with the Hydrological Simulation Program-FORTRAN (HSPF), a continuous, deterministic hydrologic model. The study area is currently undergoing a rapid conversion of rural, undeveloped land to urban and suburban land that often changes the flow characteristics of the streams that drain these lands. The complex interactions of land cover, climate, soils, topography, channel characteristics, and ground- water flow patterns determine the surface-water hydrology of the study area and require a complex numerical model to assess the impact of urbanization on streamflows. The U.S. Geological Survey completed this investigation in cooperation with the Storm Drainage and Surface Water Management Utility within the Pierce County Department of Public Works to describe the important rainfall-runoff processes within the study area and to develop a simulation model to be used as a tool to predict changes in runoff characteristics resulting from changes in land use. The conceptual model, a qualitative representation of the study basins, links the physical characteristics to the runoff process of the study basins. The model incorporates 11 generalizations identified by the investigation, eight of which describe runoff from hillslopes, and three that account for the effects of channel characteristics and ground-water flow patterns on runoff. Stream discharge was measured at 28 sites and precipitation was measured at six sites for 3 years in two overlapping phases during the period of October 1989 through September 1992 to calibrate and validate the simulation model. Comparison of rainfall data from October 1989 through September 1992 shows the data-collection period beginning with 2 wet water years followed by the relatively dry 1992 water year. Runoff was simulated with two basin models-the Clover Creek Basin model and the Clear-Clarks Basin model-by incorporating the generalizations of the conceptual model into the construction of two HSPF numerical models. Initially, the process-related parameters for runoff from glacial-till hillslopes were calibrated with numerical models for three catchment sites and one headwater basin where streamflows were continuously measured and little or no influence from ground water, channel storage, or channel losses affected runoff. At one of the catchments soil moisture was monitored and compared with simulated soil moisture. The values for these parameters were used in the basin models. Basin models were calibrated to the first year of observed streamflow data by adjusting other parameters in the numerical model that simulated channel losses, simulated channel storage in a few of the reaches in the headwaters and in the floodplain of the main stem of Clover Creek, and simulated volume and outflow of the ground-water reservoir representing the regional ground-water aquifers. The models were run for a second year without any adjustments, and simulated results were compared with observed results as a measure of validation of the models. The investigation showed the importance of defining the ground-water flow boundaries and demonstrated a simple method of simulating the influence of the regional ground-water aquifer on streamflows. In the Clover Creek Basin model, ground-water flow boundaries were used to define subbasins containing mostly glacial outwash soils and not containing any surface drainage channels. In the Clear-Clarks Basin model, ground-water flow boundaries outlined a recharge area outside the surface-water boundaries of the basin that was incorporated into the model in order to provide sufficient water to balance simulated ground-water outflows to the creeks. A simulated ground-water reservoir used to represent regional ground-water flow processes successfully provided the proper water balance of inflows and outfl

Expected Performance of the Upcoming Surface Water and Ocean Topography Mission Measurements of River Height, Width, and Slope

NASA Astrophysics Data System (ADS)

Wei, R.; Frasson, R. P. M.; Williams, B. A.; Rodriguez, E.; Pavelsky, T.; Altenau, E. H.; Durand, M. T.

2017-12-01

The upcoming Surface Water and Ocean Topography (SWOT) mission will measure river widths and water surface elevations of rivers wider than 100 m. In preparation for the SWOT mission, the Jet Propulsion Laboratory built the SWOT hydrology simulator with the intent of generating synthetic SWOT overpasses over rivers with realistic error characteristics. These synthetic overpasses can be used to guide the design of processing methods and data products, as well as develop data assimilation techniques that will incorporate the future SWOT data into hydraulic and hydrologic models as soon as the satellite becomes operational. SWOT simulator uses as inputs water depth, river bathymetry, and the surrounding terrain digital elevation model to create simulated interferograms of the study area. Next, the simulator emulates the anticipated processing of SWOT data by attempting to geolocate and classify the radar returns. The resulting cloud of points include information on water surface elevation, pixel area, and surface classification (land vs water). Finally, we process the pixel clouds by grouping pixels into equally spaced nodes located at the river centerline. This study applies the SWOT simulator to six different rivers: Sacramento River, Tanana River, Saint Lawrence River, Platte River, Po River, and Amazon River. This collection of rivers covers a range of size, slope, and planform complexity with the intent of evaluating the impact of river width, slope, planform complexity, and surrounding topography on the anticipated SWOT height, width, and slope error characteristics.

Storm water management in an urban catchment: effects of source control and real-time management of sewer systems on receiving water quality.

PubMed

Frehmann, T; Nafo, I; Niemann, A; Geiger, W F

2002-01-01

For the examination of the effects of different storm water management strategies in an urban catchment area on receiving water quality, an integrated simulation of the sewer system, wastewater treatment plant and receiving water is carried out. In the sewer system real-time control measures are implemented. As examples of source control measures the reduction of wastewater and the reduction of the amount of impervious surfaces producing storm water discharges are examined. The surface runoff calculation and the simulation of the sewer system and the WWTP are based on a MATLAB/SIMULINK simulation environment. The impact of the measures on the receiving water is simulated using AQUASIM. It can be shown that the examined storm water management measures, especially the source control measures, can reduce the combined sewer overflow volume and the pollutant discharge load considerably. All examined measures also have positive effects on the receiving water quality. Moreover, the reduction of impervious surfaces avoids combined sewer overflow activities, and in consequence prevents pollutants from discharging into the receiving water after small rainfall events. However, the receiving water quality improvement may not be seen as important enough to avoid acute receiving water effects in general.

Global modeling of withdrawal, allocation and consumptive use of surface water and groundwater resources

NASA Astrophysics Data System (ADS)

Wada, Y.; Wisser, D.; Bierkens, M. F. P.

2014-01-01

To sustain growing food demand and increasing standard of living, global water withdrawal and consumptive water use have been increasing rapidly. To analyze the human perturbation on water resources consistently over large scales, a number of macro-scale hydrological models (MHMs) have been developed in recent decades. However, few models consider the interaction between terrestrial water fluxes, and human activities and associated water use, and even fewer models distinguish water use from surface water and groundwater resources. Here, we couple a global water demand model with a global hydrological model and dynamically simulate daily water withdrawal and consumptive water use over the period 1979-2010, using two re-analysis products: ERA-Interim and MERRA. We explicitly take into account the mutual feedback between supply and demand, and implement a newly developed water allocation scheme to distinguish surface water and groundwater use. Moreover, we include a new irrigation scheme, which works dynamically with a daily surface and soil water balance, and incorporate the newly available extensive Global Reservoir and Dams data set (GRanD). Simulated surface water and groundwater withdrawals generally show good agreement with reported national and subnational statistics. The results show a consistent increase in both surface water and groundwater use worldwide, with a more rapid increase in groundwater use since the 1990s. Human impacts on terrestrial water storage (TWS) signals are evident, altering the seasonal and interannual variability. This alteration is particularly large over heavily regulated basins such as the Colorado and the Columbia, and over the major irrigated basins such as the Mississippi, the Indus, and the Ganges. Including human water use and associated reservoir operations generally improves the correlation of simulated TWS anomalies with those of the GRACE observations.

Global Modeling of Withdrawal, Allocation and Consumptive Use of Surface Water and Groundwater Resources

NASA Astrophysics Data System (ADS)

Wada, Y.; Wisser, D.; Bierkens, M. F.

2014-12-01

To sustain growing food demand and increasing standard of living, global water withdrawal and consumptive water use have been increasing rapidly. To analyze the human perturbation on water resources consistently over large scales, a number of macro-scale hydrological models (MHMs) have been developed in recent decades. However, few models consider the interaction between terrestrial water fluxes, and human activities and associated water use, and even fewer models distinguish water use from surface water and groundwater resources. Here, we couple a global water demand model with a global hydrological model and dynamically simulate daily water withdrawal and consumptive water use over the period 1979-2010, using two re-analysis products: ERA-Interim and MERRA. We explicitly take into account the mutual feedback between supply and demand, and implement a newly developed water allocation scheme to distinguish surface water and groundwater use. Moreover, we include a new irrigation scheme, which works dynamically with a daily surface and soil water balance, and incorporate the newly available extensive global reservoir data set (GRanD). Simulated surface water and groundwater withdrawals generally show good agreement with reported national and sub-national statistics. The results show a consistent increase in both surface water and groundwater use worldwide, with a more rapid increase in groundwater use since the 1990s. Human impacts on terrestrial water storage (TWS) signals are evident, altering the seasonal and inter-annual variability. This alteration is particularly large over heavily regulated basins such as the Colorado and the Columbia, and over the major irrigated basins such as the Mississippi, the Indus, and the Ganges. Including human water use and associated reservoir operations generally improves the correlation of simulated TWS anomalies with those of the GRACE observations.

Mathematical modelling of surface water-groundwater flow and salinity interactions in the coastal zone

NASA Astrophysics Data System (ADS)

Spanoudaki, Katerina; Kampanis, Nikolaos A.

2014-05-01

Coastal areas are the most densely-populated areas in the world. Consequently water demand is high, posing great pressure on fresh water resources. Climatic change and its direct impacts on meteorological variables (e.g. precipitation) and indirect impact on sea level rise, as well as anthropogenic pressures (e.g. groundwater abstraction), are strong drivers causing groundwater salinisation and subsequently affecting coastal wetlands salinity with adverse effects on the corresponding ecosystems. Coastal zones are a difficult hydrologic environment to represent with a mathematical model due to the large number of contributing hydrologic processes and variable-density flow conditions. Simulation of sea level rise and tidal effects on aquifer salinisation and accurate prediction of interactions between coastal waters, groundwater and neighbouring wetlands requires the use of integrated surface water-groundwater models. In the past few decades several computer codes have been developed to simulate coupled surface and groundwater flow. In these numerical models surface water flow is usually described by the 1-D Saint Venant equations (e.g. Swain and Wexler, 1996) or the 2D shallow water equations (e.g. Liang et al., 2007). Further simplified equations, such as the diffusion and kinematic wave approximations to the Saint Venant equations, are also employed for the description of 2D overland flow and 1D stream flow (e.g. Gunduz and Aral, 2005). However, for coastal bays, estuaries and wetlands it is often desirable to solve the 3D shallow water equations to simulate surface water flow. This is the case e.g. for wind-driven flows or density-stratified flows. Furthermore, most integrated models are based on the assumption of constant fluid density and therefore their applicability to coastal regions is questionable. Thus, most of the existing codes are not well-suited to represent surface water-groundwater interactions in coastal areas. To this end, the 3D integrated surface water-groundwater model IRENE (Spanoudaki et al., 2009; Spanoudaki, 2010) has been modified in order to simulate surface water-groundwater flow and salinity interactions in the coastal zone. IRENE, in its original form, couples the 3D, non-steady state Navier-Stokes equations, after Reynolds averaging and with the assumption of hydrostatic pressure distribution, to the equations describing 3D saturated groundwater flow of constant density. A semi-implicit finite difference scheme is used to solve the surface water flow equations, while a fully implicit finite difference scheme is used for the groundwater equations. Pollution interactions are simulated by coupling the advection-diffusion equation describing the fate and transport of contaminants introduced in a 3D turbulent flow field to the partial differential equation describing the fate and transport of contaminants in 3D transient groundwater flow systems. The model has been further developed to include the effects of density variations on surface water and groundwater flow, while the already built-in solute transport capabilities are used to simulate salinity interactions. Initial results show that IRENE can accurately predict surface water-groundwater flow and salinity interactions in coastal areas. Important research issues that can be investigated using IRENE include: (a) sea level rise and tidal effects on aquifer salinisation and the configuration of the saltwater wedge, (b) the effects of surface water-groundwater interaction on salinity increase of coastal wetlands and (c) the estimation of the location and magnitude of groundwater discharge to coasts. Acknowledgement The work presented in this paper has been funded by the Greek State Scholarships Foundation (IKY), Fellowships of Excellence for Postdoctoral Studies (Siemens Program), 'A simulation-optimization model for assessing the best practices for the protection of surface water and groundwater in the coastal zone', (2013 - 2015). References Gunduz, O. and Aral, M.M. (2005). River networks and groundwater flow: a simultaneous solution of a coupled system. Journal of Hydrology 301 (1-4), 216-234. Liang, D., Falconer, R.A. and Lin, B. (2007). Coupling surface and subsurface flows in a depth-averaged flood wave model. Journal of Hydrology 337, 147-158. Spanoudaki, K., Stamou, A.I. and Nanou-Giannarou, A. (2009). Development and verification of a 3-D integrated surface water-groundwater model. Journal of Hydrology, 375 (3-4), 410-427. Spanoudaki, K. (2010). Integrated numerical modelling of surface water groundwater systems (in Greek). Ph.D. Thesis, National Technical University of Athens, Greece. Swain, E.D. and Wexler, E.J. (1996). A coupled surface water and groundwater flow model (Modbranch) for simulation of stream-aquifer interaction. United States Geological Survey, Techniques of Water Resources Investigations (Book 6, Chapter A6).

Role of oxygen functional groups for structure and dynamics of interfacial water on low rank coal surface: a molecular dynamics simulation

NASA Astrophysics Data System (ADS)

You, Xiaofang; Wei, Hengbin; Zhu, Xianchang; Lyu, Xianjun; Li, Lin

2018-07-01

Molecular dynamics simulations were employed to study the effects of oxygen functional groups for structure and dynamics properties of interfacial water molecules on the subbituminous coal surface. Because of complex composition and structure, the graphite surface modified by hydroxyl, carboxyl and carbonyl groups was used to represent the surface model of subbituminous coal according to XPS results, and the composing proportion for hydroxyl, carbonyl and carboxyl is 25:3:5. The hydration energy with -386.28 kJ/mol means that the adsorption process between water and coal surface is spontaneous. Density profiles for oxygen atoms and hydrogen atoms indicate that the coal surface properties affect the structural and dynamic characteristics of the interfacial water molecules. The interfacial water exhibits much more ordering than bulk water. The results of radial distribution functions, mean square displacement and local self-diffusion coefficient for water molecule related to three oxygen moieties confirmed that the water molecules prefer to absorb with carboxylic groups, and adsorption of water molecules at the hydroxyl and carbonyl is similar.

Contamination of ground water, surface water, and soil, and evaluation of selected ground-water pumping alternatives in the Canal Creek area of Aberdeen Proving Ground, Maryland

USGS Publications Warehouse

Lorah, Michelle M.; Clark, Jeffrey S.

1996-01-01

Chemical manufacturing, munitions filling, and other military-support activities have resulted in the contamination of ground water, surface water, and soil in the Canal Creek area of Aberdeen Proving Ground, Maryland. Chlorinated volatile organic compounds, including 1,1,2,2-tetrachloroethane and trichloroethylene, are widespread ground-water contaminants in two aquifers that are composed of unconsolidated sand and gravel. Distribution and fate of chlorinated organic compounds in the ground water has been affected by the movement and dissolution of solvents in their dense immiscible phase and by microbial degradation under anaerobic conditions. Detection of volatile organic contaminants in adjacent surface water indicates that shallow contaminated ground water discharges to surface water. Semivolatile organic compounds, especially polycyclic aromatic hydrocarbons, are the most prevalent organic contaminants in soils. Various trace elements, such as arsenic, cadmium, lead, and zinc, were found in elevated concentrations in ground water, surface water, and soil. Simulations with a ground-water-flow model and particle tracker postprocessor show that, without remedial pumpage, the contaminants will eventually migrate to Canal Creek and Gunpowder River. Simulations indicate that remedial pumpage of 2.0 million gallons per day from existing wells is needed to capture all particles originating in the contaminant plumes. Simulated pumpage from offsite wells screened in a lower confined aquifer does not affect the flow of contaminated ground water in the Canal Creek area.

Modeling the interaction Between Ethylene Diamine and Water Films on the Surface of a Carbon Nanotube

NASA Technical Reports Server (NTRS)

Jaffe, Richard L.; Walther, Jens H.; Zimmerli, Urs; Koumoutsakos, Petros

2004-01-01

It has been observed that a carbon nanotube (CNT) AFM tip coated with ethylene diamine (EDA) penetrates the liquid water-air interface more easily than an uncoated nanotube tip. The EDA coating remains intact through repeated cycles of dipping and removal. In order to understand the physical basis for this observation, we use ab initio quantum chemistry calculations to study the EDA-CNT-water interaction and to parameterize a force field describing this system. Molecular dynamics (MD) simulations are carried out for EDA-water mixtures and an EDA-coated carbon nanotube immmed in water. These simulations are similar to our earlier MD study that characterized the CNT-water interface. The attractive CNT-EDA and CNT-water interactions arise primarily from van der Waals forces, and the EDA-EDA, EDA-water and water-water interactions are mainly due to hydrogen bond formation. The binding energ of single EDA molecule to the nanotube is nearly three times larger than the corresponding value found for water (4.3 versus 1.5 kcal mol, respectively). The EDA molecules readily stick to and diffuse along the CNT surface. As a resulf mixing of the EDA and water films does not occur on the timescale of the MD simulations. The EDA film reduces the hydrophobicity of the nanotube surface and acts like a prototypical surfactant in stabilizing the suspension of carbon nanotubes in water. For this presentation, we use the MD simulations to determine how the presence of the carbon nanotube surface perturbs the properties of EDA-water mixtures.

How well Can We Classify SWOT-derived Water Surface Profiles?

NASA Astrophysics Data System (ADS)

Frasson, R. P. M.; Wei, R.; Picamilh, C.; Durand, M. T.

2015-12-01

The upcoming Surface Water Ocean Topography (SWOT) mission will detect water bodies and measure water surface elevation throughout the globe. Within its continental high resolution mask, SWOT is expected to deliver measurements of river width, water elevation and slope of rivers wider than ~50 m. The definition of river reaches is an integral step of the computation of discharge based on SWOT's observables. As poorly defined reaches can negatively affect the accuracy of discharge estimations, we seek strategies to break up rivers into physically meaningful sections. In the present work, we investigate how accurately we can classify water surface profiles based on simulated SWOT observations. We assume that most river sections can be classified as either M1 (mild slope, with depth larger than the normal depth), or A1 (adverse slope with depth larger than the critical depth). This assumption allows the classification to be based solely on the second derivative of water surface profiles, with convex profiles being classified as A1 and concave profiles as M1. We consider a HEC-RAS model of the Sacramento River as a representation of the true state of the river. We employ the SWOT instrument simulator to generate a synthetic pass of the river, which includes our best estimates of height measurement noise and geolocation errors. We process the resulting point cloud of water surface heights with the RiverObs package, which delineates the river center line and draws the water surface profile. Next, we identify inflection points in the water surface profile and classify the sections between the inflection points. Finally, we compare our limited classification of simulated SWOT-derived water surface profile to the "exact" classification of the modeled Sacramento River. With this exercise, we expect to determine if SWOT observations can be used to find inflection points in water surface profiles, which would bring knowledge of flow regimes into the definition of river reaches.

Impact of groundwater capillary rises as lower boundary conditions for soil moisture in a land surface model

NASA Astrophysics Data System (ADS)

Vergnes, Jean-Pierre; Decharme, Bertrand; Habets, Florence

2014-05-01

Groundwater is a key component of the global hydrological cycle. It sustains base flow in humid climate while it receives seepage in arid region. Moreover, groundwater influences soil moisture through water capillary rise into the soil and potentially affects the energy and water budget between the land surface and the atmosphere. Despite its importance, most global climate models do not account for groundwater and their possible interaction with both the surface hydrology and the overlying atmosphere. This study assesses the impact of capillary rise from shallow groundwater on the simulated water budget over France. The groundwater scheme implemented in the Total Runoff Integrated Pathways (TRIP) river routing model in a previous study is coupled with the Interaction between Soil Biosphere Atmosphere (ISBA) land surface model. In this coupling, the simulated water table depth acts as the lower boundary condition for the soil moisture diffusivity equation. An original parameterization accounting for the subgrid elevation inside each grid cell is proposed in order to compute this fully-coupled soil lower boundary condition. Simulations are performed at high (1/12°) and low (0.5°) resolutions and evaluated over the 1989-2009 period. Compared to a free-drain experiment, upward capillary fluxes at the bottom of soil increase the mean annual evapotranspiration simulated over the aquifer domain by 3.12 % and 1.54 % at fine and low resolutions respectively. This process logically induces a decrease of the simulated recharge from ISBA to the aquifers and contributes to enhance the soil moisture memory. The simulated water table depths are then lowered, which induces a slight decrease of the simulated mean annual river discharges. However, the fully-coupled simulations compare well with river discharge and water table depth observations which confirms the relevance of the coupling formalism.

Integrated water flow model and modflow-farm process: A comparison of theory, approaches, and features of two integrated hydrologic models

USGS Publications Warehouse

Dogrul, Emin C.; Schmid, Wolfgang; Hanson, Randall T.; Kadir, Tariq; Chung, Francis

2016-01-01

Effective modeling of conjunctive use of surface and subsurface water resources requires simulation of land use-based root zone and surface flow processes as well as groundwater flows, streamflows, and their interactions. Recently, two computer models developed for this purpose, the Integrated Water Flow Model (IWFM) from the California Department of Water Resources and the MODFLOW with Farm Process (MF-FMP) from the US Geological Survey, have been applied to complex basins such as the Central Valley of California. As both IWFM and MFFMP are publicly available for download and can be applied to other basins, there is a need to objectively compare the main approaches and features used in both models. This paper compares the concepts, as well as the method and simulation features of each hydrologic model pertaining to groundwater, surface water, and landscape processes. The comparison is focused on the integrated simulation of water demand and supply, water use, and the flow between coupled hydrologic processes. The differences in the capabilities and features of these two models could affect the outcome and types of water resource problems that can be simulated.

Spiers Memorial Lecture. Ions at aqueous interfaces.

PubMed

Jungwirth, Pavel

2009-01-01

Studies of aqueous interfaces and of the behavior of ions therein have been profiting from a recent remarkable progress in surface selective spectroscopies, as well as from developments in molecular simulations. Here, we summarize and place in context our investigations of ions at aqueous interfaces employing molecular dynamics simulations and electronic structure methods, performed in close contact with experiment. For the simplest of these interfaces, i.e. the open water surface, we demonstrate that the traditional picture of an ion-free surface is not valid for large, soft (polarizable) ions such as the heavier halides. Both simulations and spectroscopic measurements indicate that these ions can be present and even enhanced at surface of water. In addition we show that the ionic product of water exhibits a peculiar surface behavior with hydronium but not hydroxide accumulating at the air/water and alkane/water interfaces. This result is supported by surface-selective spectroscopic experiments and surface tension measurements. However, it contradicts the interpretation of electrophoretic and titration experiments in terms of strong surface adsorption of hydroxide; an issue which is further discussed here. The applicability of the observed behavior of ions at the water surface to investigations of their affinity for the interface between proteins and aqueous solutions is explored. Simulations show that for alkali cations the dominant mechanism of specific interactions with the surface of hydrated proteins is via ion pairing with negatively charged amino acid residues and with the backbone amide groups. As far as halide anions are concerned, the lighter ones tend to pair with positively charged amino acid residues, while heavier halides exhibit affinity to the amide group and to non-polar protein patches, the latter resembling their behavior at the air/water interface. These findings, together with results for more complex molecular ions, allow us to formulate a local model of interactions of ions with proteins with the aim to rationalize at the molecular level ion-specific Hofmeister effects, e.g. the salting out of proteins.

Animated molecular dynamics simulations of hydrated caesium-smectite interlayers

PubMed Central

Sutton, Rebecca; Sposito, Garrison

2002-01-01

Computer animation of center of mass coordinates obtained from 800 ps molecular dynamics simulations of Cs-smectite hydrates (1/3 and 2/3 water monolayers) provided information concerning the structure and dynamics of the interlayer region that could not be obtained through traditional simulation analysis methods. Cs+ formed inner sphere complexes with the mineral surface, and could be seen to jump from one attracting location near a layer charge site to the next, while water molecules were observed to migrate from the hydration shell of one ion to that of another. Neighboring ions maintained a partial hydration shell by sharing water molecules, such that a single water molecule hydrated two ions simultaneously for hundreds of picoseconds. Cs-montmorillonite hydrates featured the largest extent of this sharing interaction, because interlayer ions were able to inhabit positions near surface cavities as well as at their edges, close to oxygen triads. The greater positional freedom of Cs+ within the montmorillonite interlayer, a result of structural hydroxyl orientation and low tetrahedral charge, promoted the optimization of distances between cations and water molecules required for water sharing. Preference of Cs+ for locations near oxygen triads was observed within interlayer beidellite and hectorite. Water molecules also could be seen to interact directly with the mineral surface, entering its surface cavities to approach attracting charge sites and structural hydroxyls. With increasing water content, water molecules exhibited increased frequency and duration of both cavity habitation and water sharing interactions. Competition between Cs+ and water molecules for surface sites was evident. These important cooperative and competitive features of interlayer molecular behavior were uniquely revealed by animation of an otherwise highly complex simulation output.

Impact of surface nanostructure on ice nucleation.

PubMed

Zhang, Xiang-Xiong; Chen, Min; Fu, Ming

2014-09-28

Nucleation of water on solid surface can be promoted noticeably when the lattice parameter of a surface matches well with the ice structure. However, the characteristic length of the surface lattice reported is generally less than 0.5 nm and is hardly tunable. In this paper, we show that a surface with nanoscale roughness can also remarkably promote ice nucleation if the characteristic length of the surface structure matches well with the ice crystal. A series of surfaces composed of periodic grooves with same depth but different widths are constructed in molecular dynamics simulations. Water cylinders are placed on the constructed surfaces and frozen at constant undercooling. The nucleation rates of the water cylinders are calculated in the simulation using the mean first-passage time method and then used to measure the nucleation promotion ability of the surfaces. Results suggest that the nucleation behavior of the supercooled water is significantly sensitive to the width of the groove. When the width of the groove matches well with the specific lengths of the ice crystal structure, the nucleation can be promoted remarkably. If the width does not match with the ice crystal, this kind of promotion disappears and the nucleation rate is even smaller than that on the smooth surface. Simulations also indicate that even when water molecules are adsorbed onto the surface structure in high-humidity environment, the solid surface can provide promising anti-icing ability as long as the characteristic length of the surface structure is carefully designed to avoid geometric match.

An analytical two-flow model to simulate the distribution of irradiance in coastal waters with a wind-roughed surface and bottom reflectance

NASA Astrophysics Data System (ADS)

Ma, Wei-Ming

1997-06-01

An analytical two-flow model is derived from the radiative transfer equation to simulate the distribution of irradiance in coastal waters with a wind-roughed surface and bottom reflectance. The model utilizes unique boundary conditions, including the surface slope of the downwelling and upwelling irradiance as well as the influence of wind and bottom reflectance on simulated surface reflectance. The developed model provides a simple mathematical concept for understanding the irradiant light flux and associated processes in coastal or fresh water as well as turbid estuarine waters. The model is applied to data from the Banana River and coastal Atlantic Ocean water off the east coast of central Florida, USA. The two-flow irradiance model is capable of simulating realistic above-surface reflectance signatures under wind-roughened air-water surface given realistic input parameters including a specular flux conversion coefficient, absorption coefficient, backscattering coefficient, atmospheric visibility, bottom reflectance, and water depth. The root-mean-squared error of the calculated above-surface reflectances is approximately 3% in the Banana River and is less than 15% in coastal Atlantic Ocean off the east of Florida. Result of the subsurface reflectance sensitivity analysis indicates that the specular conversion coefficient is the most sensitive parameter in the model, followed by the beam attenuation coefficient, absorption coefficient, water depth, backscattering coefficient, specular irradiance, diffuse irradiance, bottom reflectance, and wind speed. On the other hand, result of the above-surface reflectance sensitivity analysis indicates that the wind speed is the most important parameter, followed by bottom reflectance, attenuation coefficient, water depth, conversion coefficient, specular irradiance, downwelling irradiance, absorption coefficient, and backscattering coefficient. Model results depend on the accuracy of these parameters to a large degree and more important the water depth and value of the bottom reflectance. The results of this work indicates little change of subsurface or in-water reflectances, due to variations of wind speed and observation angle. Simulations of the wind effect on the total downwelling irradiance from the two- flow model indicates that the total downwelling irradiance just below a wind-roughened water surface increases to about 1% of the total downwelling irradiance on a calm water surface when the sun is near zenith and increases to about 3% when the sun is near the horizon. This analytically based model, solved or developed utilizing the unique boundary conditions, can be applied to remote sensing of oceanic upper mixed layer dynamics, plant canopies, primary production, and shallow water environments with different bottom type reflectances. Future applications may include determining effects of sediment resuspension of bottom sediments in the bottom boundary layer on remotely sensed data.

Modeling hydrological controls on variations in peat water content, water table depth, and surface energy exchange of a boreal western Canadian fen peatland

NASA Astrophysics Data System (ADS)

Mezbahuddin, M.; Grant, R. F.; Flanagan, L. B.

2016-08-01

Improved predictive capacity of hydrology and surface energy exchange is critical for conserving boreal peatland carbon sequestration under drier and warmer climates. We represented basic processes for water and O2 transport and their effects on ecosystem water, energy, carbon, and nutrient cycling in a process-based model ecosys to simulate effects of seasonal and interannual variations in hydrology on peat water content, water table depth (WTD), and surface energy exchange of a Western Canadian fen peatland. Substituting a van Genuchten model (VGM) for a modified Campbell model (MCM) in ecosys enabled a significantly better simulation of peat moisture retention as indicated by higher modeled versus measured R2 and Willmot's index (d) with VGM (R2 0.7, d 0.8) than with MCM (R2 0.25, d 0.35) for daily peat water contents from a wetter year 2004 to a drier year 2009. With the improved peat moisture simulation, ecosys modeled hourly WTD and energy fluxes reasonably well (modeled versus measured R2: WTD 0.6, net radiation 0.99, sensible heat >0.8, and latent heat >0.85). Gradually declining ratios of precipitation to evapotranspiration and of lateral recharge to discharge enabled simulation of a gradual drawdown of growing season WTD and a consequent peat drying from 2004 to 2009. When WTD fell below a threshold of 0.35 m below the hollow surface, intense drying of mosses in ecosys caused a simulated reduction in evapotranspiration and an increase in Bowen ratio during late growing season that were consistent with measurements. Hence, using appropriate water desorption curve coupled with vertical-lateral hydraulic schemes is vital to accurately simulate peatland hydrology and energy balance.

Simulation of groundwater and surface-water interaction and effects of pumping in a complex glacial-sediment aquifer, east central Massachusetts

USGS Publications Warehouse

Eggleston, Jack R.; Carlson, Carl S.; Fairchild, Gillian M.; Zarriello, Phillip J.

2012-01-01

The effects of groundwater pumping on surface-water features were evaluated by use of a numerical groundwater model developed for a complex glacial-sediment aquifer in northeastern Framingham, Massachusetts, and parts of surrounding towns. The aquifer is composed of sand, gravel, silt, and clay glacial-fill sediments up to 270 feet thick over an irregular fractured bedrock surface. Surface-water bodies, including Cochituate Brook, the Sudbury River, Lake Cochituate, Dudley Pond, and adjoining wetlands, are in hydraulic connection with the aquifer and can be affected by groundwater withdrawals. Groundwater and surface-water interaction was simulated with MODFLOW-NWT under current conditions and a variety of hypothetical pumping conditions. Simulations of hypothetical pumping at reactivated water supply wells indicate that captured groundwater would decrease baseflow to the Sudbury River and induce recharge from Lake Cochituate. Under constant (steady-state) pumping, induced groundwater recharge from Lake Cochituate was equal to about 32 percent of the simulated pumping rate, and flow downstream in the Sudbury River decreased at the same rate as pumping. However, surface water responded quickly to pumping stresses. When pumping was simulated for 1 month and then stopped, streamflow depletions decreased by about 80 percent within 2 months and by about 90 percent within about 4 months. The fast surface water response to groundwater pumping offers the potential to substantially reduce streamflow depletions during periods of low flow, which are of greatest concern to the ecological integrity of the river. Results indicate that streamflow depletion during September, typically the month of lowest flow, can be reduced by 29 percent by lowering the maximum pumping rates to near zero during September. Lowering pumping rates for 3 months (July through September) reduces streamflow depletion during September by 79 percent as compared to constant pumping. These results demonstrate that a seasonal or streamflow-based groundwater pumping schedule can reduce the effects of pumping during periods of low flow.

Development, Testing, and Application of a Coupled Hydrodynamic Surface-Water/Groundwater Model (FTLOADDS) with Heat and Salinity Transport in the Ten Thousand Islands/Picayune Strand Restoration Project Area, Florida

USGS Publications Warehouse

Swain, Eric D.; Decker, Jeremy D.

2009-01-01

A numerical model application was developed for the coastal area inland of the Ten Thousand Islands (TTI) in southwestern Florida using the Flow and Transport in a Linked Overland/Aquifer Density-Dependent System (FTLOADDS) model. This model couples a two-dimensional dynamic surface-water model with a three-dimensional groundwater model, and has been applied to several locations in southern Florida. The model application solves equations for salt transport in groundwater and surface water, and also simulates surface-water temperature using a newly enhanced heat transport algorithm. One of the purposes of the TTI application is to simulate hydrologic factors that relate to habitat suitability for the West Indian Manatee. Both salinity and temperature have been shown to be important factors for manatee survival. The inland area of the TTI domain is the location of the Picayune Strand Restoration Project, which is designed to restore predevelopment hydrology through the filling and plugging of canals, construction of spreader channels, and the construction of levees and pump stations. The effects of these changes are simulated to determine their effects on manatee habitat. The TTI application utilizes a large amount of input data for both surface-water and groundwater flow simulations. These data include topography, frictional resistance, atmospheric data including rainfall and air temperature, aquifer properties, and boundary conditions for tidal levels, inflows, groundwater heads, and salinities. Calibration was achieved by adjusting the parameters having the largest uncertainty: surface-water inflows, the surface-water transport dispersion coefficient, and evapotranspiration. A sensitivity analysis did not indicate that further parameter changes would yield an overall improvement in simulation results. The agreement between field data from GPS-tracked manatees and TTI application results demonstrates that the model can predict the salinity and temperature fluctuations which affect manatee behavior. Comparison of the existing conditions simulation with the simulation incorporating restoration changes indicated that the restoration would increase the period of inundation for most of the coastal wetlands. Generally, surface-water salinity was lowered by restoration changes in most of the wetlands areas, especially during the early dry season. However, the opposite pattern was observed in the primary canal habitat for manatees, namely, the Port of the Islands. Salinities at this location tended to be moderately elevated during the dry season, and unchanged during the wet season. Water temperatures were in close agreement between the existing conditions and restoration simulations, although minimum temperatures at the Port of the Islands were slightly higher in the restoration simulation as a result of the additional surface-water ponding and warming that occurs in adjacent wetlands. The TTI application output was used to generate salinity and temperature time series for comparison to manatee field tracking data and an individually-based manatee-behavior model. Overlaying field data with salinity and temperature results from the TTI application reflects the effect of warm water availability and the periodic need for low-salinity drinking water on manatee movements. The manatee-behavior model uses the TTI application data at specific model nodes along the main manatee travel corridors to determine manatee migration patterns. The differences between the existing conditions and restoration scenarios can then be compared for manatee refugia. The TTI application can be used to test a variety of hydrologic conditions and their effect on important criteria.

Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

PubMed

Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo

2016-01-21

Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension. The first technique allowed us to accurately describe the structure of the tetrahedral-octahedral slab of kaolinite in vacuum and in interaction with water molecules and to assess the performance of two widely employed empirical force fields to model water/clay interfaces. Classical molecular dynamics simulations were used to study the hydrogen bond network structure and dynamics of water adsorbed on kaolinite surfaces and confined in the halloysite interlayer. The results are in nice agreement with the few experimental data available in the literature, showing a pronounced ordering and reduced mobility of water molecules at the hydrophilic octahedral surfaces of kaolinite and confined in the halloysite interlayer, with respect to water interacting with the hydrophobic tetrahedral surfaces and in the bulk. Finally, this investigation provides new atomistic insights into the structural and dynamical properties of water-clay interfaces, which are of fundamental importance for both natural processes and industrial applications.

The Harp probe - An in situ Bragg scattering sensor

NASA Technical Reports Server (NTRS)

Mollo-Christensen, E.; Huang, N. E.; Long, S. R.; Bliven, L. F.

1984-01-01

A wave sensor, consisting of parallel, evenly spaced capacitance wires, whose output is the sum of the water surface deflections at the wires, has been built and tested in a wave tank. The probe output simulates Bragg scattering of electromagnetic waves from a water surface with waves; it can be used to simulate electromagnetic probing of the sea surface by radar. The study establishes that the wave probe, called the 'Harp' for short, will simulate Bragg scattering and that it can also be used to study nonlinear wave processes.

Gypsies in the palace: Experimentalist's view on the use of 3-D physics-based simulation of hillslope hydrological response

USGS Publications Warehouse

James, A.L.; McDonnell, Jeffery J.; Tromp-Van Meerveld, I.; Peters, N.E.

2010-01-01

As a fundamental unit of the landscape, hillslopes are studied for their retention and release of water and nutrients across a wide range of ecosystems. The understanding of these near-surface processes is relevant to issues of runoff generation, groundwater-surface water interactions, catchment export of nutrients, dissolved organic carbon, contaminants (e.g. mercury) and ultimately surface water health. We develop a 3-D physics-based representation of the Panola Mountain Research Watershed experimental hillslope using the TOUGH2 sub-surface flow and transport simulator. A recent investigation of sub-surface flow within this experimental hillslope has generated important knowledge of threshold rainfall-runoff response and its relation to patterns of transient water table development. This work has identified components of the 3-D sub-surface, such as bedrock topography, that contribute to changing connectivity in saturated zones and the generation of sub-surface stormflow. Here, we test the ability of a 3-D hillslope model (both calibrated and uncalibrated) to simulate forested hillslope rainfall-runoff response and internal transient sub-surface stormflow dynamics. We also provide a transparent illustration of physics-based model development, issues of parameterization, examples of model rejection and usefulness of data types (e.g. runoff, mean soil moisture and transient water table depth) to the model enterprise. Our simulations show the inability of an uncalibrated model based on laboratory and field characterization of soil properties and topography to successfully simulate the integrated hydrological response or the distributed water table within the soil profile. Although not an uncommon result, the failure of the field-based characterized model to represent system behaviour is an important challenge that continues to vex scientists at many scales. We focus our attention particularly on examining the influence of bedrock permeability, soil anisotropy and drainable porosity on the development of patterns of transient groundwater and sub-surface flow. Internal dynamics of transient water table development prove to be essential in determining appropriate model parameterization. ?? 2010 John Wiley & Sons, Ltd.

Simulated peak flows and water-surface profiles for Scott Creek near Sylva, North Carolina

USGS Publications Warehouse

Pope, B.F.

1996-01-01

Peak flows were simulated for Scott Creek, just upstream from Sylva, in Jackson County, North Carolina, in order to provide Jackson County officials with information that can be used to improve preparation for and response to flash floods along the reach of Scott Creek that flows through Sylva. A U.S. Geological Survey rainfall-runoff model was calibrated using observed rainfall and streamflow data collected from March 1994 through September 1995. Standard errors for calibration were 34 percent for runoff volumes and 21 percent for peak flows. The calibrated model was used to simulate peak flows resulting from syn- thetic rainfall amounts of 1.0, 2.5, 5.0, and 7.5 inches in 24-hour periods. For each rainfall amount, peak flows were simulated under low-, moderate-, and high-antecedent soil-moisture conditions, represented by selected 3-month periods of daily rainfall and evaporation record from nearby climatic-data measuring stations. Simulated peak flows ranged from 89 to 10,100 cubic feet per second. Profiles of water-surface elevations for selected observed and simu- lated peak flows were computed for the reach of Scott Creek that flows through Sylva, North Carolina. The profiles were computed using the U.S. Army Corps of Engineers HEC-2 Water Surface Profiles computer program and channel cross-section data collected by the Tennessee Valley Authority. The stage-discharge relation for Scott Creek at the simulation site has changed since the collection of the cross-section data. These changes, however, are such that the water-surface profiles presented in this report likely overestimate the true water-surface elevations at the simulation site for a given peak flow

Modeling the Effects of Groundwater-fed Irrigation on Terrestrial Hydrology over the Conterminous United States

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leng, Guoyong; Huang, Maoyi; Tang, Qiuhong

2014-06-01

Human alteration of the land surface hydrologic cycle is substantial. Recent studies suggest that local water management practices including groundwater pumping and irrigation could significantly alter the quantity and distribution of water in the terrestrial system, with potential impacts on weather and climate through land-atmosphere feedbacks. In this study, we incorporated a groundwater withdrawal scheme into the Community Land Model version 4 (CLM4). To simulate the impact of irrigation realistically, we calibrated the CLM4 simulated irrigation amount against observations from agriculture census at the county scale over the conterminous United States (CONUS). The water used for irrigation was then removedmore » from the surface runoff and groundwater aquifer according to a ratio determined from the county-level agricultural census data. Based on the simulations, the impact of groundwater withdrawals for irrigation on land surface and subsurface fluxes were investigated. Our results suggest that the impacts of irrigation on latent heat flux and potential recharge when water is withdrawn from surface water alone or from both surface and groundwater are comparable and local to the irrigation areas. However, when water is withdrawn from groundwater for irrigation, greater effects on the subsurface water balance were found, leading to significant depletion of groundwater storage in regions with low recharge rate and high groundwater exploitation rate. Our results underscore the importance of local hydrologic feedbacks in governing hydrologic response to anthropogenic change in CLM4 and the need to more realistically simulate the two-way interactions among surface water, groundwater, and atmosphere to better understand the impacts of groundwater pumping on irrigation efficiency and climate.« less

SIMULATION STUDIES OF THE WETTING OF CRYSTALLINE FACES OF COTTON CELLULOSE

USDA-ARS?s Scientific Manuscript database

Models of the surfaces of nano-sized cellulose crystals were constructed and a model droplet of water was placed on each. Then, the model atoms were given motion that corresponds to room temperature (a molecular dynamics simulation), and the spreading of the water over the surfaces was studied. Besi...

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations.

PubMed

Chen, Ying; Bylaska, Eric J; Weare, John H

2017-03-31

Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite [α-Fe(OOH)]. Ab initio molecular dynamics (AIMD) simulations of the goethite α-FeOOH (100) surface and the structure, water bond formation and dynamics of water molecules in the mineral/aqueous interface are presented. Several exchange correlation functionals were employed (PBE96, PBE96 + Grimme, and PBE0) in the simulations of a (3 × 2) goethite surface with 65 absorbed water molecules in a 3D-periodic supercell (a = 30 Å, FeOOH slab ~12 Å thick, solvation layer ~18 Å thick). The lowest energy goethite (100) surface termination model was determined to have an exposed surface Fe 3+ that was loosely capped by a water molecule and a shared hydroxide with a neighboring surface Fe 3+ . The water molecules capping surface Fe 3+ ions were found to be loosely bound at all DFT levels with and without Grimme corrections, indicative that each surface Fe 3+ was coordinated with only five neighbors. These long bonds were supported by bond valence theory calculations, which showed that the bond valence of the surface Fe 3+ was saturated and surface has a neutral charge. The polarization of the water layer adjacent to the surface was found to be small and affected only the nearest water. Analysis by density difference plots and localized Boys orbitals identified three types of water molecules: those loosely bound to the surface Fe 3+ , those hydrogen bonded to the surface hydroxyl, and bulk water with tetrahedral coordination. Boys orbital analysis showed that the spin down lone pair orbital of the weakly absorbed water interact more strongly with the spin up Fe 3+ ion. These weakly bound surface water molecules were found to rapidly exchange with the second water layer (~0.025 exchanges/ps) using a dissociative mechanism. Water molecules adjacent to the surface were found to only weakly interact with the surface and as a result were readily able to exchange with the bulk water. To account for the large surface Fe-OH 2 distances in the DFT calculations it was proposed that the surface Fe 3+ atoms, which already have their bond valence fully satisfied with only five neighbors, are under-coordinated with respect to the bulk coordination. Graphical abstract All first principle calculations, at all practically achievable levels, for the goethite 100 aqueous interface support a long bond and weak interaction between the exposed surface Fe 3+ and water molecules capping the surface. This result is supported by bond valence theory calculations and is indicative that each surface Fe 3+ is coordinated with only 5 neighbors.

Molecular modeling of the dissociation of methane hydrate in contact with a silica surface.

PubMed

Bagherzadeh, S Alireza; Englezos, Peter; Alavi, Saman; Ripmeester, John A

2012-03-15

We use constant energy, constant volume (NVE) molecular dynamics simulations to study the dissociation of the fully occupied structure I methane hydrate in a confined geometry between two hydroxylated silica surfaces between 36 and 41 Å apart, at initial temperatures of 283, 293, and 303 K. Simulations of the two-phase hydrate/water system are performed in the presence of silica, with and without a 3 Å thick buffering water layer between the hydrate phase and silica surfaces. Faster decomposition is observed in the presence of silica, where the hydrate phase is prone to decomposition from four surfaces, as compared to only two sides in the case of the hydrate/water simulations. The existence of the water layer between the hydrate phase and the silica surface stabilizes the hydrate phase relative to the case where the hydrate is in direct contact with silica. Hydrates bound between the silica surfaces dissociate layer-by-layer in a shrinking core manner with a curved decomposition front which extends over a 5-8 Å thickness. Labeling water molecules shows that there is exchange of water molecules between the surrounding liquid and intact cages in the methane hydrate phase. In all cases, decomposition of the methane hydrate phase led to the formation of methane nanobubbles in the liquid water phase. © 2012 American Chemical Society

Modeling the Surface Water-Groundwater Interaction in Arid and Semi-Arid Regions Impacted by Agricultural Activities

NASA Astrophysics Data System (ADS)

Tian, Y.; Wu, B.; Zheng, Y.

2013-12-01

In many semi-arid and arid regions, interaction between surface water and groundwater plays an important role in the eco-hydrological system. The interaction is often complicated by agricultural activities such as surface water diversion, groundwater pumping, and irrigation. In existing surface water-groundwater integrated models, simulation of the interaction is often simplified, which could introduce significant simulation uncertainty under certain circumstance. In this study, GSFLOW, a USGS model coupling PRMS and MODFLOW, was improved to better characterize the surface water-groundwater interaction. The practices of water diversion from rivers, groundwater pumping and irrigation are explicitly simulated. In addition, the original kinematic wave routing method was replaced by a dynamic wave routing method. The improved model was then applied in Zhangye Basin (the midstream part of Heihe River Baisn), China, where the famous 'Silk Road' came through. It is a typical semi-arid region of the western China, with extensive agriculture in its oasis. The model was established and calibrated using the data in 2000-2008. A series of numerical experiments were conducted to evaluate the effect of those improvements. It has been demonstrated that with the improvements, the observed streamflow and groundwater level were better reproduced by the model. The improvements have a significant impact on the simulation of multiple fluxes associated with the interaction, such as groundwater discharge, riverbed seepage, infiltration, etc. Human activities were proved to be key elements of the water cycle in the study area. The study results have important implications to the water resources modeling and management in semi-arid and arid basins.

Modeling surface-water flow and sediment mobility with the Multi-Dimensional Surface-Water Modeling System (MD_SWMS)

USGS Publications Warehouse

McDonald, Richard; Nelson, Jonathan; Kinzel, Paul; Conaway, Jeffrey S.

2006-01-01

The Multi-Dimensional Surface-Water Modeling System (MD_SWMS) is a Graphical User Interface for surface-water flow and sediment-transport models. The capabilities of MD_SWMS for developing models include: importing raw topography and other ancillary data; building the numerical grid and defining initial and boundary conditions; running simulations; visualizing results; and comparing results with measured data.

Molecular dynamics simulations of the surface tension of oxygen-supersaturated water

NASA Astrophysics Data System (ADS)

Jain, S.; Qiao, L.

2017-04-01

In this work, non-reactive molecular dynamic simulations were conducted to determine the surface tension of water as a function of the concentration of the dissolved gaseous molecules (O2), which would in turn help to predict the pressure inside the nanobubbles under supersaturation conditions. Knowing the bubble pressure is a prerequisite for understanding the mechanisms behind the spontaneous combustion of the H2/O2 gases inside the nanobubbles. First, the surface tension of pure water was determined using the planar interface method and the Irving and Kirkwood formula. Next, the surface tension of water containing four different supersaturation concentrations (S) of O2 gas molecules was computed considering the curved interface of a nanobubble. The surface tension of water was found to decrease with an increase in the supersaturation ratio or the concentration of the dissolved O2 gas molecules.

Extraction of Water from Martian Regolith Simulant via Open Reactor Concept

NASA Technical Reports Server (NTRS)

Trunek, Andrew J.; Linne, Diane L.; Kleinhenz, Julie E.; Bauman, Steven W.

2018-01-01

To demonstrate proof of concept water extraction from simulated Martian regolith, an open reactor design is presented along with experimental results. The open reactor concept avoids sealing surfaces and complex moving parts. In an abrasive environment like the Martian surface, those reactor elements would be difficult to maintain and present a high probability of failure. A general lunar geotechnical simulant was modified by adding borax decahydrate (Na2B4O7·10H2O) (BDH) to mimic the 3 percent water content of hydrated salts in near surface soils on Mars. A rotating bucket wheel excavated the regolith from a source bin and deposited the material onto an inclined copper tray, which was fitted with heaters and a simple vibration system. The combination of vibration, tilt angle and heat was used to separate and expose as much regolith surface area as possible to liberate the water contained in the hydrated minerals, thereby increasing the efficiency of the system. The experiment was conducted in a vacuum system capable of maintaining a Martian like atmosphere. Evolved water vapor was directed to a condensing system using the ambient atmosphere as a sweep gas. The water vapor was condensed and measured. Processed simulant was captured in a collection bin and weighed in real time. The efficiency of the system was determined by comparing pre- and post-processing soil mass along with the volume of water captured.

Simulating root-induced rhizosphere deformation and its effect on water flow

NASA Astrophysics Data System (ADS)

Aravena, J. E.; Ruiz, S.; Mandava, A.; Regentova, E. E.; Ghezzehei, T.; Berli, M.; Tyler, S. W.

2011-12-01

Soil structure in the rhizosphere is influenced by root activities, such as mucilage production, microbial activity and root growth. Root growth alters soil structure by moving and deforming soil aggregates, affecting water and nutrient flow from the bulk soil to the root surface. In this study, we utilized synchrotron X-ray micro-tomography (XMT) and finite element analysis to quantify the effect of root-induced compaction on water flow through the rhizosphere to the root surface. In a first step, finite element meshes of structured soil around the root were created by processing rhizosphere XMT images. Then, soil deformation by root expansion was simulated using COMSOL Multiphysics° (Version 4.2) considering the soil an elasto-plastic porous material. Finally, fluid flow simulations were carried out on the deformed mesh to quantify the effect of root-induced compaction on water flow to the root surface. We found a 31% increase in water flow from the bulk soil to the root due to a 56% increase in root diameter. Simulations also show that the increase of root-soil contact area was the dominating factor with respect to the calculated increase in water flow. Increase of inter-aggregate contacts in size and number were observed within a couple of root diameters away from the root surface. But their influence on water flow was, in this case, rather limited compared to the immediate soil-root contact.

Hydrogeology and simulation of ground-water flow near the Lantana Landfill, Palm Beach County, Florida

USGS Publications Warehouse

Russell, G.M.; Wexler, E.J.

1993-01-01

The Lantana landfill in Palm Beach County has a surface that is 40 to 50 feet above original ground level and consists of about 250 acres of compacted garbage and trash. Parts of the landfill are below the water table. Surface-resistivity measurements and water-quality analyses indicate that leachate-enriched ground water along the eastern perimeter of the landfill has moved about 500 feet eastward toward an adjacent lake. Concentrations of chloride and nutrients within the leachate-enriched ground water were greater than background concentrations. The surficial aquifer system in the area of the landfill consists primarily of sand of moderate permeability, from land surface to a depth of about 68 feet deep, and consists of sand interbedded with sandstone and limestone of high permeability from a depth of about 68 feet to a depth of 200 feet. The potentiometric surface in the landfill is higher than that in adjacent areas to the east, indicating ground-water movement from the landfill toward a lake to the east. Steady-state simulation of ground-water flow was made using a telescoping-grid technique where a model covering a large area is used to determine boundaries and fluxes for a finer scale model. A regional flow model encompassing a 500-square mile area in southeastern Palm Beach County was used to calculate ground-water fluxes in a 126.5-square mile subregional area. Boundary fluxes calculated by the subregional model were then used to calculate boundary fluxes for a local model of the 3.75-square mile area representing the Lantana landfill site and vicinity. Input data required for simulating ground-water flow in the study area were obtained from the regional flow models, thus, effectively coupling the models. Additional simulations were made using the local flow model to predict effects of possible remedial actions on the movement of solutes in the ground-water system. Possible remedial actions simulated included capping the landfill with an impermeable layer and pumping five leachate recovery wells. Results of the flow analysis indicate that the telescoping grid modeling approach can be used to simulate ground-water flow in small areas such as the Lantana landfill site and to simulate the effects of possible remedial actions. Water-quality data indicate the leachate-enriched ground water is divided vertically into two parts by a fine sand layer at about 40 to 50 feet below land surface. Data also indicate the extent of the leachate-enriched ground-water contamination and concentrations of constituents seem to be decreasing over time.

Sea Surface Salinity Variability from Simulations and Observations: Preparing for Aquarius

NASA Technical Reports Server (NTRS)

Jacob, S. Daniel; LeVine, David M.

2010-01-01

Oceanic fresh water transport has been shown to play an important role in the global hydrological cycle. Sea surface salinity (SSS) is representative of the surface fresh water fluxes and the upcoming Aquarius mission scheduled to be launched in December 2010 will provide excellent spatial and temporal SSS coverage to better estimate the net exchange. In most ocean general circulation models, SSS is relaxed to climatology to prevent model drift. While SST remains a well observed variable, relaxing to SST reduces the range of SSS variability in the simulations (Fig.1). The main objective of the present study is to simulate surface tracers using a primitive equation ocean model for multiple forcing data sets to identify and establish a baseline SSS variability. The simulated variability scales are compared to those from near-surface argo salinity measurements.

A coupled surface-water and ground-water flow model (MODBRANCH) for simulation of stream-aquifer interaction

USGS Publications Warehouse

Swain, Eric D.; Wexler, Eliezer J.

1996-01-01

Ground-water and surface-water flow models traditionally have been developed separately, with interaction between subsurface flow and streamflow either not simulated at all or accounted for by simple formulations. In areas with dynamic and hydraulically well-connected ground-water and surface-water systems, stream-aquifer interaction should be simulated using deterministic responses of both systems coupled at the stream-aquifer interface. Accordingly, a new coupled ground-water and surface-water model was developed by combining the U.S. Geological Survey models MODFLOW and BRANCH; the interfacing code is referred to as MODBRANCH. MODFLOW is the widely used modular three-dimensional, finite-difference ground-water model, and BRANCH is a one-dimensional numerical model commonly used to simulate unsteady flow in open- channel networks. MODFLOW was originally written with the River package, which calculates leakage between the aquifer and stream, assuming that the stream's stage remains constant during one model stress period. A simple streamflow routing model has been added to MODFLOW, but is limited to steady flow in rectangular, prismatic channels. To overcome these limitations, the BRANCH model, which simulates unsteady, nonuniform flow by solving the St. Venant equations, was restructured and incorporated into MODFLOW. Terms that describe leakage between stream and aquifer as a function of streambed conductance and differences in aquifer and stream stage were added to the continuity equation in BRANCH. Thus, leakage between the aquifer and stream can be calculated separately in each model, or leakages calculated in BRANCH can be used in MODFLOW. Total mass in the coupled models is accounted for and conserved. The BRANCH model calculates new stream stages for each time interval in a transient simulation based on upstream boundary conditions, stream properties, and initial estimates of aquifer heads. Next, aquifer heads are calculated in MODFLOW based on stream stages calculated by BRANCH, aquifer properties, and stresses. This process is repeated until convergence criteria are met for head and stage. Because time steps used in ground-water modeling can be much longer than time intervals used in surface- water simulations, provision has been made for handling multiple BRANCH time intervals within one MODFLOW time step. An option was also added to BRANCH to allow the simulation of channel drying and rewetting. Testing of the coupled model was verified by using data from previous studies; by comparing results with output from a simpler, four-point implicit, open-channel flow model linked with MODFLOW; and by comparison to field studies of L-31N canal in southern Florida.

Development and application of a comprehensive simulation model to evaluate impacts of watershed structures and irrigation water use on streamflow and groundwater: The case of Wet Walnut Creek Watershed, Kansas, USA

USGS Publications Warehouse

Ramireddygari, S.R.; Sophocleous, M.A.; Koelliker, J.K.; Perkins, S.P.; Govindaraju, R.S.

2000-01-01

This paper presents the results of a comprehensive modeling study of surface and groundwater systems, including stream-aquifer interactions, for the Wet Walnut Creek Watershed in west-central Kansas. The main objective of this study was to assess the impacts of watershed structures and irrigation water use on streamflow and groundwater levels, which in turn affect availability of water for the Cheyenne Bottoms Wildlife Refuge Management area. The surface-water flow model, POTYLDR, and the groundwater flow model, MODFLOW, were combined into an integrated, watershed-scale, continuous simulation model. Major revisions and enhancements were made to the POTYLDR and MODFLOW models for simulating the detailed hydrologic budget for the Wet Walnut Creek Watershed. The computer simulation model was calibrated and verified using historical streamflow records (at Albert and Nekoma gaging stations), reported irrigation water use, observed water-level elevations in watershed structure pools, and groundwater levels in the alluvial aquifer system. To assess the impact of watershed structures and irrigation water use on streamflow and groundwater levels, a number of hypothetical management scenarios were simulated under various operational criteria for watershed structures and different annual limits on water use for irrigation. A standard 'base case' was defined to allow comparative analysis of the results of different scenarios. The simulated streamflows showed that watershed structures decrease both streamflows and groundwater levels in the watershed. The amount of water used for irrigation has a substantial effect on the total simulated streamflow and groundwater levels, indicating that irrigation is a major budget item for managing water resources in the watershed. (C) 2000 Elsevier Science B.V.This paper presents the results of a comprehensive modeling study of surface and groundwater systems, including stream-aquifer interactions, for the Wet Walnut Creek Watershed in west-central Kansas. The main objective of this study was to assess the impacts of watershed structures and irrigation water use on streamflow and groundwater levels, which in turn affect availability of water for the Cheyenne Bottoms Wildlife Refuge Management area. The surface-water flow model, POTYLDR, and the groundwater flow model, MODFLOW, were combined into an integrated, watershed-scale, continuous simulation model. Major revisions and enhancements were made to the POTYLDR and MODFLOW models for simulating the detailed hydrologic budget for the Wet Walnut Creek Watershed. The computer simulation model was calibrated and verified using historical streamflow records (at Albert and Nekoma gaging stations), reported irrigation water use, observed water-level elevations in watershed structure pools, and groundwater levels in the alluvial aquifer system. To assess the impact of watershed structures and irrigation water use on streamflow and groundwater levels, a number of hypothetical management scenarios were simulated under various operational criteria for watershed structures and different annual limits on water use for irrigation. A standard `base case' was defined to allow comparative analysis of the results of different scenarios. The simulated streamflows showed that watershed structures decrease both streamflows and groundwater levels in the watershed. The amount of water used for irrigation has a substantial effect on the total simulated streamflow and groundwater levels, indicating that irrigation is a major budget item for managing water resources in the watershed.A comprehensive simulation model that combines the surface water flow model POTYLDR and the groundwater flow model MODFLOW was used to study the impacts of watershed structures (e.g., dams) and irrigation water use (including stream-aquifer interactions) on streamflow and groundwater. The model was revised, enhanced, calibrated, and verified, then applied to evaluate the hydrologic budget for Wet Wal

MODFLOW-OWHM v2: New Features and Improvements; The Next Generation of MODFLOW Conjunctive Use Simulation

NASA Astrophysics Data System (ADS)

Boyce, S. E.; Hanson, R. T.; Henson, W.; Ferguson, I. M.; Schmid, W.; Reimann, T.; Mehl, S.

2017-12-01

The One-Water Hydrologic Flow Model (One-Water) is a MODFLOW-based integrated hydrologic flow model designed for the analysis of a broad range of conjunctive-use and sustainability issues. It was motivated by the need to merge the multiple variants of MODFLOW-2005 to yield an enhanced unified version capable of simulating conjunctive use and management, sustainability, climate-related issues, and managing the relationships between groundwater, surface water, and land usage. One-Water links the movement and use of groundwater, surface water, and imported water for consumption by agriculture and natural vegetation on the landscape, and for potable and other uses within a supply-and-demand framework. The first version, released in 2014, was selected by The World Bank Water Resource Software Review in 2016 as one of three recommended simulation programs for conjunctive use and management modeling. One-Water is also being used as the primary simulation engine for FREEWAT, a European Union sponsored open-source water management software environment. The next version of One-Water will include a new surface-water operations module that simulates dynamic reservoir operations and a conduit-flow process for karst aquifers and leaky pipe networks. It will also include enhancements to local grid refinement, and additional features to facilitate easier model updates, faster execution, better error messages, and more integration/cross communication between the traditional MODFLOW packages. The new structure also helps facilitate the new integration into a "Self-Updating" structure of data streams, simulation, and analysis needed for modern water resource management. By retaining and tracking the water within the hydrosphere, One-Water accounts for "all of the water everywhere and all of the time." This philosophy provides more confidence in the water accounting to the scientific community and provides the public a foundation needed to address wider classes of problems. Ultimately, more complex questions are being asked about water resources, requiring tools that more completely answer conjunctive-use management questions.

Application of SWMM in Water Resources Management: A Community Scale Study

NASA Astrophysics Data System (ADS)

Li, Yuan-Hua; Tung, Ching-Pin

2015-04-01

Under the impacts of climate change, water resource management faces a serious challenge. Due to extremely events, the water supply system is hard to maintain stable water supply. In order to decrease the pressure of centralized water supply system, the water demand management should be strengthened. The storm water management model (SWMM) is widely used to simulate surface runoff, and it has been improved to have the ability of continuous simulation. In this study, storm water management model (SWMM) is applied to simulate surface runoff and integrated into the framework of water resource management for a rural community scale. In a rural community, the surface runoff may be collected and treated by wetlands for later uses. The reclaimed water from wetlands may become a new water resource for non-contact domestic water uses, or be reused to meet irrigating water demand. Thus, the water demand from the centralized system can be reduced, and the water supply system may have lower risk under the climate change. On the other hand, SWMM can simulate the measures of low impact development (LID), such as bio-retention cell, green roof, rain barrel etc. The decentralized measures, LID, may not only reduce the runoff and delay the peak flow, and but also provide the service of water supply. In this study, LID is applied to water resource management of a rural community, and combined with the centralized water supply system. The results show the application of SWMM to water resources management in a community scale study. Besides, the effectiveness of LID on water supply is also evaluated.

Generation of Accurate Lateral Boundary Conditions for a Surface-Water Groundwater Interaction Model

NASA Astrophysics Data System (ADS)

Khambhammettu, P.; Tsou, M.; Panday, S. M.; Kool, J.; Wei, X.

2010-12-01

The 106 mile long Peace River in Florida flows south from Lakeland to Charlotte Harbor and has a drainage basin of approximately 2,350 square miles. A long-term decline in stream flows and groundwater potentiometric levels has been observed in the region. Long-term trends in rainfall, along with effects of land use changes on runoff, surface-water storage, recharge and evapotranspiration patterns, and increased groundwater and surface-water withdrawals have contributed to this decline. The South West Florida Water Management District (SWFWMD) has funded the development of the Peace River Integrated Model (PRIM) to assess the effects of land use, water use, and climatic changes on stream flows and to evaluate the effectiveness of various management alternatives for restoring stream flows. The PRIM was developed using MODHMS, a fully integrated surface-water groundwater flow and transport simulator developed by HydroGeoLogic, Inc. The development of the lateral boundary conditions (groundwater inflow and outflow) for the PRIM in both historical and predictive contexts is discussed in this presentation. Monthly-varying specified heads were used to define the lateral boundary conditions for the PRIM. These head values were derived from the coarser Southern District Groundwater Model (SDM). However, there were discrepancies between the simulated SDM heads and measured heads: the likely causes being spatial (use of a coarser grid) and temporal (monthly average pumping rates and recharge rates) approximations in the regional SDM. Finer re-calibration of the SDM was not feasible, therefore, an innovative approach was adopted to remove the discrepancies. In this approach, point discrepancies/residuals between the observed and simulated heads were kriged with an appropriate variogram to generate a residual surface. This surface was then added to the simulated head surface of the SDM to generate a corrected head surface. This approach preserves the trends associated with groundwater pumping / recharge in the SDM and adds the kriged residual surface as variations back to the trend. The variations could be from the scale effects of grid resolution and from the temporal averaging of stresses (pumping, recharge, etc.,). The validity of the approach is demonstrated by visual and statistical comparison of the observed and simulated heads before and after correction. For predictive simulations, an Artificial Neural Network was trained to predict heads at monitoring wells based on precipitation and pumping. These predicted head values could then be used as surrogate observations for correcting the results of the regional SDM. In summary, an appropriate approach to link a regional groundwater model to a detailed surface-water groundwater interaction model is demonstrated with an example.

First-principles molecular dynamics study of water dissociation on the γ-U(1 0 0) surface

NASA Astrophysics Data System (ADS)

Yang, Yu; Zhang, Ping

2015-05-01

Based on first-principles molecular dynamics simulations at finite temperatures, we systematically study the adsorption and dissociation of water molecules on the γ-U(1 0 0) surface. We predict that water molecules spontaneously dissociate upon approaching the native γ-U(1 0 0) surface. The dissociation results from electronic interactions between surface uranium 6d states and 1b2, 3a1, and 1b1 molecular orbitals of water. With segregated Nb atoms existing on the surface, adsorbing water molecules also dissociate spontaneously because Nb 3d electronic states can also interact with the molecular orbitals similarly. After dissociation, the isolated hydrogen atoms are found to diffuse fast on both the γ-U surface and that with a surface substitutional Nb atom, which is very similar to the ‘Hot-Atom’ dissociation of oxygen molecules on the Al(1 1 1) surface. From a series of consecutive molecular dynamics simulations, we further reveal that on both the γ-U surface and that with a surface substitutional Nb atom, one surface U atom will be pulled out to form the U-O-U structure after dissociative adsorption of 0.44 ML water molecules. This result indicates that oxide nucleus can form at low coverage of water adsorption on the two surfaces.

Predictability and Quantification of Complex Groundwater Table Dynamics Driven by Irregular Surface Water Fluctuations

NASA Astrophysics Data System (ADS)

Xin, Pei; Wang, Shen S. J.; Shen, Chengji; Zhang, Zeyu; Lu, Chunhui; Li, Ling

2018-03-01

Shallow groundwater interacts strongly with surface water across a quarter of global land area, affecting significantly the terrestrial eco-hydrology and biogeochemistry. We examined groundwater behavior subjected to unimodal impulse and irregular surface water fluctuations, combining physical experiments, numerical simulations, and functional data analysis. Both the experiments and numerical simulations demonstrated a damped and delayed response of groundwater table to surface water fluctuations. To quantify this hysteretic shallow groundwater behavior, we developed a regression model with the Gamma distribution functions adopted to account for the dependence of groundwater behavior on antecedent surface water conditions. The regression model fits and predicts well the groundwater table oscillations resulting from propagation of irregular surface water fluctuations in both laboratory and large-scale aquifers. The coefficients of the Gamma distribution function vary spatially, reflecting the hysteresis effect associated with increased amplitude damping and delay as the fluctuation propagates. The regression model, in a relatively simple functional form, has demonstrated its capacity of reproducing high-order nonlinear effects that underpin the surface water and groundwater interactions. The finding has important implications for understanding and predicting shallow groundwater behavior and associated biogeochemical processes, and will contribute broadly to studies of groundwater-dependent ecology and biogeochemistry.

Integrated surface/subsurface permafrost thermal hydrology: Model formulation and proof-of-concept simulations

DOE PAGES

Painter, Scott L.; Coon, Ethan T.; Atchley, Adam L.; ...

2016-08-11

The need to understand potential climate impacts and feedbacks in Arctic regions has prompted recent interest in modeling of permafrost dynamics in a warming climate. A new fine-scale integrated surface/subsurface thermal hydrology modeling capability is described and demonstrated in proof-of-concept simulations. The new modeling capability combines a surface energy balance model with recently developed three-dimensional subsurface thermal hydrology models and new models for nonisothermal surface water flows and snow distribution in the microtopography. Surface water flows are modeled using the diffusion wave equation extended to include energy transport and phase change of ponded water. Variation of snow depth in themore » microtopography, physically the result of wind scour, is also modeled heuristically with a diffusion wave equation. The multiple surface and subsurface processes are implemented by leveraging highly parallel community software. Fully integrated thermal hydrology simulations on the tilted open book catchment, an important test case for integrated surface/subsurface flow modeling, are presented. Fine-scale 100-year projections of the integrated permafrost thermal hydrological system on an ice wedge polygon at Barrow Alaska in a warming climate are also presented. Finally, these simulations demonstrate the feasibility of microtopography-resolving, process-rich simulations as a tool to help understand possible future evolution of the carbon-rich Arctic tundra in a warming climate.« less

Formation of well-mixed warm water column in central Bohai Sea during summer: Role of high-frequency atmospheric forcing

NASA Astrophysics Data System (ADS)

Ma, Weiwei; Wan, Xiuquan; Wang, Zhankun; Liu, Yulong; Wan, Kai

2017-12-01

The influence of high-frequency atmospheric forcing on the formation of a well-mixed summer warm water column in the central Bohai Sea is investigated comparing model simulations driven by daily surface forcing and those using monthly forcing data. In the absence of high-frequency atmospheric forcing, numerical simulations have repeatedly failed to reproduce this vertically uniform column of warm water measured over the past 35 years. However, high-frequency surface forcing is found to strongly influence the structure and distribution of the well-mixed warm water column, and simulations are in good agreement with observations. Results show that high frequency forcing enhances vertical mixing over the central bank, intensifies downward heat transport, and homogenizes the water column to form the Bohai central warm column. Evidence presented shows that high frequency forcing plays a dominant role in the formation of the well-mixed warm water column in summer, even without the effects of tidal and surface wave mixing. The present study thus provides a practical and rational way of further improving the performance of oceanic simulations in the Bohai Sea and can be used to adjust parameterization schemes of ocean models.

How Properties of Solid Surfaces Modulate the Nucleation of Gas Hydrate

PubMed Central

Bai, Dongsheng; Chen, Guangjin; Zhang, Xianren; Sum, Amadeu K.; Wang, Wenchuan

2015-01-01

Molecular dynamics simulations were performed for CO2 dissolved in water near silica surfaces to investigate how the hydrophilicity and crystallinity of solid surfaces modulate the local structure of adjacent molecules and the nucleation of CO2 hydrates. Our simulations reveal that the hydrophilicity of solid surfaces can change the local structure of water molecules and gas distribution near liquid-solid interfaces, and thus alter the mechanism and dynamics of gas hydrate nucleation. Interestingly, we find that hydrate nucleation tends to occur more easily on relatively less hydrophilic surfaces. Different from surface hydrophilicity, surface crystallinity shows a weak effect on the local structure of adjacent water molecules and on gas hydrate nucleation. At the initial stage of gas hydrate growth, however, the structuring of molecules induced by crystalline surfaces are more ordered than that induced by amorphous solid surfaces. PMID:26227239

Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding.

PubMed

Cole, Daniel J; Payne, Mike C; Csányi, Gábor; Spearing, S Mark; Colombi Ciacchi, Lucio

2007-11-28

We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidized Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and of a potential originally developed to simulate SiO(2) polymorphs. The potential parameters are chosen to reproduce the structure, charge distribution, tensile surface stress, and interactions with single water molecules of a natively oxidized Si surface model previously obtained by means of accurate density functional theory simulations. We have applied the potential to the case of hydrophilic silicon wafer bonding at room temperature, revealing maximum room temperature work of adhesion values for natively oxidized and amorphous silica surfaces of 97 and 90 mJm(2), respectively, at a water adsorption coverage of approximately 1 ML. The difference arises from the stronger interaction of the natively oxidized surface with liquid water, resulting in a higher heat of immersion (203 vs 166 mJm(2)), and may be explained in terms of the more pronounced water structuring close to the surface in alternating layers of larger and smaller densities with respect to the liquid bulk. The computed force-displacement bonding curves may be a useful input for cohesive zone models where both the topographic details of the surfaces and the dependence of the attractive force on the initial surface separation and wetting can be taken into account.

Simulations of Water Migration in the Lunar Exosphere

NASA Astrophysics Data System (ADS)

Hurley, D.; Benna, M.; Mahaffy, P. R.; Elphic, R. C.; Goldstein, D. B.

2014-12-01

We perform modeling and analysis of water in the lunar exosphere. There were two controlled experiments of water interactions with the surface of the Moon observed by the Lunar Atmosphere and Dust Environment Explorer (LADEE) Neutral Mass Spectrometer (NMS). The Chang'e 3 landing on the Moon on 14 Dec 2013 putatively sprayed ~120 kg of water on the surface on the Moon at a mid-morning local time. Observations by LADEE near the noon meridian on six of the orbits in the 24 hours following the landing constrain the propagation of water vapor. Further, on 4 Apr 2014, LADEE's Orbital Maintenance Manuever (OMM) #21 sprayed the surface of the Moon with an estimated 0.73 kg of water in the pre-dawn sector. Observations of this maneuver and later in the day constrain the adsorption and release at dawn of adsorbed materials. Using the Chang'e 3 exhaust plume and LADEE's OMM-21 as control experiments, we set limits to the adsorption and thermalization of water with lunar regolith. This enables us to predict the efficiency of the migration of water as a delivery mechanism to the lunar poles. Then we simulate the migration of water through the lunar exosphere using the rate of sporadic inputs from meteoritic sources (Benna et al., this session). Simulations predict the amount of water adsorbed to the surface of the Moon and the effective delivery rate to the lunar polar cold traps.

A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters.

PubMed

Goldman, Nir; Leforestier, Claude; Saykally, R J

2005-02-15

We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface (the third fitting of the Anisotropic Site Potential with Woermer dispersion to vibration-rotation-tunnelling data). VRT(ASP-W)III is shown to not only be a model of high 'spectroscopic' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared with those from ab initio molecular dynamics, other potentials of 'spectroscopic' accuracy and with experiment. The results herein represent the first time to the authors' knowledge that a 'spectroscopic' potential surface is able to correctly model condensed phase properties of water.

Simulation of Earthquake-Generated Sea-Surface Deformation

NASA Astrophysics Data System (ADS)

Vogl, Chris; Leveque, Randy

2016-11-01

Earthquake-generated tsunamis can carry with them a powerful, destructive force. One of the most well-known, recent examples is the tsunami generated by the Tohoku earthquake, which was responsible for the nuclear disaster in Fukushima. Tsunami simulation and forecasting, a necessary element of emergency procedure planning and execution, is typically done using the shallow-water equations. A typical initial condition is that using the Okada solution for a homogeneous, elastic half-space. This work focuses on simulating earthquake-generated sea-surface deformations that are more true to the physics of the materials involved. In particular, a water layer is added on top of the half-space that models the seabed. Sea-surface deformations are then simulated using the Clawpack hyperbolic PDE package. Results from considering the water layer both as linearly elastic and as "nearly incompressible" are compared to that of the Okada solution.

Documentation of a restart option for the U.S. Geological Survey coupled Groundwater and Surface-Water Flow (GSFLOW) model

USGS Publications Warehouse

Regan, R. Steve; Niswonger, Richard G.; Markstrom, Steven L.; Barlow, Paul M.

2015-10-02

The spin-up simulation should be run for a sufficient length of time necessary to establish antecedent conditions throughout a model domain. Each GSFLOW application can require different lengths of time to account for the hydrologic stresses to propagate through a coupled groundwater and surface-water system. Typically, groundwater hydrologic processes require many years to come into equilibrium with dynamic climate and other forcing (or stress) data, such as precipitation and well pumping, whereas runoff-dominated surface-water processes respond relatively quickly. Use of a spin-up simulation can substantially reduce execution-time requirements for applications where the time period of interest is small compared to the time for hydrologic memory; thus, use of the restart option can be an efficient strategy for forecast and calibration simulations that require multiple simulations starting from the same day.

Modifying a dynamic global vegetation model for simulating large spatial scale land surface water balance

NASA Astrophysics Data System (ADS)

Tang, G.; Bartlein, P. J.

2012-01-01

Water balance models of simple structure are easier to grasp and more clearly connect cause and effect than models of complex structure. Such models are essential for studying large spatial scale land surface water balance in the context of climate and land cover change, both natural and anthropogenic. This study aims to (i) develop a large spatial scale water balance model by modifying a dynamic global vegetation model (DGVM), and (ii) test the model's performance in simulating actual evapotranspiration (ET), soil moisture and surface runoff for the coterminous United States (US). Toward these ends, we first introduced development of the "LPJ-Hydrology" (LH) model by incorporating satellite-based land covers into the Lund-Potsdam-Jena (LPJ) DGVM instead of dynamically simulating them. We then ran LH using historical (1982-2006) climate data and satellite-based land covers at 2.5 arc-min grid cells. The simulated ET, soil moisture and surface runoff were compared to existing sets of observed or simulated data for the US. The results indicated that LH captures well the variation of monthly actual ET (R2 = 0.61, p < 0.01) in the Everglades of Florida over the years 1996-2001. The modeled monthly soil moisture for Illinois of the US agrees well (R2 = 0.79, p < 0.01) with the observed over the years 1984-2001. The modeled monthly stream flow for most 12 major rivers in the US is consistent R2 > 0.46, p < 0.01; Nash-Sutcliffe Coefficients >0.52) with observed values over the years 1982-2006, respectively. The modeled spatial patterns of annual ET and surface runoff are in accordance with previously published data. Compared to its predecessor, LH simulates better monthly stream flow in winter and early spring by incorporating effects of solar radiation on snowmelt. Overall, this study proves the feasibility of incorporating satellite-based land-covers into a DGVM for simulating large spatial scale land surface water balance. LH developed in this study should be a useful tool for studying effects of climate and land cover change on land surface hydrology at large spatial scales.

Wetting of crystalline polymer surfaces: A molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Fan, Cun Feng; Caǧin, Tahir

1995-11-01

Molecular dynamics has been used to study the wetting of model polymer surfaces, the crystal surfaces of polyethylene (PE), poly(tetrafluoroethylene) (PTFE), and poly(ethylene terephthalate) (PET) by water and methylene iodide. In the simulation a liquid droplet is placed on a model surface and constant temperature, rigid body molecular dynamics is carried out while the model surface is kept fixed. A generally defined microscopic contact angle between a liquid droplet and a solid surface is quantitatively calculated from the volume of the droplet and the interfacial area between the droplet and the surface. The simulation results agree with the trend in experimental data for both water and methylene iodide. The shape of the droplets on the surface is analyzed and no obvious anisotropy of the droplets is seen in the surface plane, even though the crystal surfaces are highly oriented. The surface free energies of the model polymer surfaces are estimated from their contact angles with the two different liquid droplets.

Influence of Decontaminating Agents and Swipe Materials on Laboratory Simulated Working Surfaces Wet Spilled with Sodium Pertechnetate.

PubMed

Akchata, Suman; Lavanya, K; Shivanand, Bhushan

2017-01-01

Decontamination of various working surfaces with sodium pertechnetate minor spillage is essential for maintaining good radiation safety practices as well as for regulatory compliance. To observe the influences of decontaminating agents and swipe materials on different type of surfaces used in nuclear medicine laboratory work area wet spilled with 99m-technetium (99mTc) sodium pertechnetate. Lab-simulated working surface materials. Experimental study design. Direct decontamination method on dust-free lab simulated new working surfaces [stainless steel, polyvinyl chloride (PVC), Perspex, resin] using four decontaminating agents [tap water, soap water (SW), Radiacwash, and spirit] with four different swipe material [cotton, tissue paper (TP), Whatman paper (WP), adsorbent sheet (AS)] was taken 10 samples (n = 10) for each group. Parametric test two-way analysis of variance is used with significance level of 0.005, was used to evaluate statistical differences between different group of decontaminating agent and swipe material, and the results are expressed in mean ± SD. Decontamination factor is calculated after five cleaning for each group. A total of 160 samples result calculated using four decontaminating agent (tap water, SW, Radiacwash, and spirit), four swipe material (cotton, TP, WP, and AS) for commonly used surface (stainless steel, PVC, Perspex, resin) using direct method by 10 samples (n = 10) for each group. Tap water is the best decontaminating agent compared with SW, Radiac wash and spirit for the laboratory simulated stainless steel, PVC, and Perspex surface material, whereas in case of resin surface material, SW decontaminating agent is showing better effectiveness. Cotton is the best swipe material compared to WP-1, AS and TP for the stainless steel, PVC, Perspex, and resin laboratory simulated surface materials. Perspex and stainless steel are the most suitable and recommended laboratory surface material compared to PVC and resin in nuclear medicine. Radiacwash may show better result for 99mTc labelled product and other radionuclide contamination on the laboratory working surface area.

Molecular dynamics simulations of the surface tension and structure of salt solutions and clusters.

PubMed

Sun, Lu; Li, Xin; Hede, Thomas; Tu, Yaoquan; Leck, Caroline; Ågren, Hans

2012-03-15

Sodium halides, which are abundant in sea salt aerosols, affect the optical properties of aerosols and are active in heterogeneous reactions that cause ozone depletion and acid rain problems. Interfacial properties, including surface tension and halide anion distributions, are crucial issues in the study of the aerosols. We present results from molecular dynamics simulations of water solutions and clusters containing sodium halides with the interatomic interactions described by a conventional force field. The simulations reproduce experimental observations that sodium halides increase the surface tension with respect to pure water and that iodide anions reach the outermost layer of water clusters or solutions. It is found that the van der Waals interactions have an impact on the distribution of the halide anions and that a conventional force field with optimized parameters can model the surface tension of the salt solutions with reasonable accuracy. © 2012 American Chemical Society

Land surface models systematically overestimate the intensity, duration and magnitude of seasonal-scale evaporative droughts

DOE PAGES

Ukkola, A. M.; De Kauwe, M. G.; Pitman, A. J.; ...

2016-10-13

Land surface models (LSMs) must accurately simulate observed energy and water fluxes during droughts in order to provide reliable estimates of future water resources. We evaluated 8 different LSMs (14 model versions) for simulating evapotranspiration (ET) during periods of evaporative drought (Edrought) across six flux tower sites. Using an empirically defined Edrought threshold (a decline in ET below the observed 15th percentile), we show that LSMs simulated 58 Edrought days per year, on average, across the six sites, ~3 times as many as the observed 20 d. The simulated Edrought magnitude was ~8 times greater than observed and twice asmore » intense. Our findings point to systematic biases across LSMs when simulating water and energy fluxes under water-stressed conditions. The overestimation of key Edrought characteristics undermines our confidence in the models' capability in simulating realistic drought responses to climate change and has wider implications for phenomena sensitive to soil moisture, including heat waves.« less

Molecular Dynamics Simulations of Adhesion at Epoxy Interfaces

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Clancy, Thomas C.; Hinkley, J. A.; Gates. T. S.

2008-01-01

The effect of moisture on adhesives used in aerospace applications can be modeled with chemically specific techniques such as molecular dynamics simulation. In the present study, the surface energy and work of adhesion are calculated for epoxy surfaces and interfaces, respectively, by using molecular dynamics simulation. Modifications are made to current theory to calculate the work of adhesion at the epoxy-epoxy interface with and without water. Quantitative agreement with experimental values is obtained for the surface energy and work of adhesion at the interface without water. The work of adhesion agrees qualitatively with the experimental values for the interface with water: the magnitude is reduced 15% with respect to the value for the interface without water. A variation of 26% in the magnitude is observed depending on the water configuration at a concentration of 1.6 wt%. The methods and modifications to the method that are employed to obtain these values are expected to be applicable for other epoxy adhesives to determine the effects of moisture uptake on their work of adhesion.

Numerical analysis of two and three dimensional buoyancy driven water-exit of a circular cylinder

NASA Astrophysics Data System (ADS)

Moshari, Shahab; Nikseresht, Amir Hossein; Mehryar, Reza

2014-06-01

With the development of the technology of underwater moving bodies, the need for developing the knowledge of surface effect interaction of free surface and underwater moving bodies is increased. Hence, the two-phase flow is a subject which is interesting for many researchers all around the world. In this paper, the non-linear free surface deformations which occur during the water-exit of a circular cylinder due to its buoyancy are solved using finite volume discretization based code, and using Volume of Fluid (VOF) scheme for solving two phase flow. Dynamic mesh model is used to simulate dynamic motion of the cylinder. In addition, the effect of cylinder mass in presence of an external force is studied. Moreover, the oblique exit and entry of a circular cylinder with two exit angles is simulated. At last, water-exit of a circular cylinder in six degrees of freedom is simulated in 3D using parallel processing. The simulation errors of present work (using VOF method) for maximum velocity and height of a circular cylinder are less than the corresponding errors of level set method reported by previous researchers. Oblique exit shows interesting results; formation of waves caused by exit of the cylinder, wave motion in horizontal direction and the air trapped between the waves are observable. In 3D simulation the visualization of water motion on the top surface of the cylinder and the free surface breaking on the front and back faces of the 3D cylinder at the exit phase are observed which cannot be seen in 2D simulation. Comparing the results, 3D simulation shows better agreement with experimental data, specially in the maximum height position of the cylinder.

Deriving Scaling Factors Using a Global Hydrological Model to Restore GRACE Total Water Storage Changes for China's Yangtze River Basin

NASA Technical Reports Server (NTRS)

Long, Di; Yang, Yuting; Yoshihide, Wada; Hong, Yang; Liang, Wei; Chen, Yaning; Yong, Bin; Hou, Aizhong; Wei, Jiangfeng; Chen, Lu

2015-01-01

This study used a global hydrological model (GHM), PCR-GLOBWB, which simulates surface water storage changes, natural and human induced groundwater storage changes, and the interactions between surface water and subsurface water, to generate scaling factors by mimicking low-pass filtering of GRACE signals. Signal losses in GRACE data were subsequently restored by the scaling factors from PCR-GLOBWB. Results indicate greater spatial heterogeneity in scaling factor from PCR-GLOBWB and CLM4.0 than that from GLDAS-1 Noah due to comprehensive simulation of surface and subsurface water storage changes for PCR-GLOBWB and CLM4.0. Filtered GRACE total water storage (TWS) changes applied with PCR-GLOBWB scaling factors show closer agreement with water budget estimates of TWS changes than those with scaling factors from other land surface models (LSMs) in China's Yangtze River basin. Results of this study develop a further understanding of the behavior of scaling factors from different LSMs or GHMs over hydrologically complex basins, and could be valuable in providing more accurate TWS changes for hydrological applications (e.g., monitoring drought and groundwater storage depletion) over regions where human-induced interactions between surface water and subsurface water are intensive.

Application of FTLOADDS to Simulate Flow, Salinity, and Surface-Water Stage in the Southern Everglades, Florida

USGS Publications Warehouse

Wang, John D.; Swain, Eric D.; Wolfert, Melinda A.; Langevin, Christian D.; James, Dawn E.; Telis, Pamela A.

2007-01-01

The Comprehensive Everglades Restoration Plan requires numerical modeling to achieve a sufficient understanding of coastal freshwater flows, nutrient sources, and the evaluation of management alternatives to restore the ecosystem of southern Florida. Numerical models include a regional water-management model to represent restoration changes to the hydrology of southern Florida and a hydrodynamic model to represent the southern and western offshore waters. The coastal interface between these two systems, however, has complex surface-water/ground-water and freshwater/saltwater interactions and requires a specialized modeling effort. The Flow and Transport in a Linked Overland/Aquifer Density Dependent System (FTLOADDS) code was developed to represent connected surface- and ground-water systems with variable-density flow. The first use of FTLOADDS is the Southern Inland and Coastal Systems (SICS) application to the southeastern part of the Everglades/Florida Bay coastal region. The need to (1) expand the domain of the numerical modeling into most of Everglades National Park and the western coastal area, and (2) better represent the effect of water-delivery control structures, led to the application of the FTLOADDS code to the Tides and Inflows in the Mangroves of the Everglades (TIME) domain. This application allows the model to address a broader range of hydrologic issues and incorporate new code modifications. The surface-water hydrology is of primary interest to water managers, and is the main focus of this study. The coupling to ground water, however, was necessary to accurately represent leakage exchange between the surface water and ground water, which transfers substantial volumes of water and salt. Initial calibration and analysis of the TIME application produced simulated results that compare well statistically with field-measured values. A comparison of TIME simulation results to previous SICS results shows improved capabilities, particularly in the representation of coastal flows. This improvement most likely is due to a more stable numerical representation of the coastal creek outlets. Sensitivity analyses were performed by varying frictional resistance, leakage, barriers to flow, and topography. Changing frictional resistance values in inland areas was shown to improve water-level representation locally, but to have a negligible effect on area-wide values. These changes have only local effects and are not physically based (as are the unchanged values), and thus have limited validity. Sensitivity tests indicate that the overall accuracy of the simulation is diminished if leakage between surface water and ground water is not simulated. The inclusion of a major road as a complete barrier to surface-water flow influenced the local distribution and timing of flow; however, the changes in total flow and individual creekflows were negligible. The model land-surface altitude was lowered by 0.1 meter to determine the sensitivity to topographic variation. This topographic sensitivity test produced mixed results in matching field data. Overall, the representation of stage did not improve definitively. A final calibration utilized the results of the sensitivity analysis to refine the TIME application. To accomplish this calibration, the friction coefficient was reduced at the northern boundary inflow and increased in the southwestern corner of the model, the evapotranspiration function was varied, additional data were used for the ground-water head boundary along the southeast, and the frictional resistance of the primary coastal creek outlet was increased. The calibration improved the match between measured and simulated total flows to Florida Bay and coastal salinities. Agreement also was improved at most of the water-level sites throughout the model domain.

Integration of Palmer Drought Severity Index and remote sensing data to simulate wetland water surface from 1910 to 2009 in Cottonwood Lake area, North Dakota

USGS Publications Warehouse

Huang, Shengli; Dahal, Devendra; Young, Claudia; Chander, Gyanesh; Liu, Shuguang

2011-01-01

Spatiotemporal variations of wetland water in the Prairie Pothole Region are controlled by many factors; two of them are temperature and precipitation that form the basis of the Palmer Drought Severity Index (PDSI). Taking the 196 km2 Cottonwood Lake area in North Dakota as our pilot study site, we integrated PDSI, Landsat images, and aerial photography records to simulate monthly water surface. First, we developed a new Wetland Water Area Index (WWAI) from PDSI to predict water surface area. Second, we developed a water allocation model to simulate the spatial distribution of water bodies at a resolution of 30 m. Third, we used an additional procedure to model the small wetlands (less than 0.8 ha) that could not be detected by Landsat. Our results showed that i) WWAI was highly correlated with water area with an R2 of 0.90, resulting in a simple regression prediction of monthly water area to capture the intra- and inter-annual water change from 1910 to 2009; ii) the spatial distribution of water bodies modeled from our approach agreed well with the water locations visually identified from the aerial photography records; and iii) the R2 between our modeled water bodies (including both large and small wetlands) and those from aerial photography records could be up to 0.83 with a mean average error of 0.64 km2 within the study area where the modeled wetland water areas ranged from about 2 to 14 km2. These results indicate that our approach holds great potential to simulate major changes in wetland water surface for ecosystem service; however, our products could capture neither the short-term water change caused by intensive rainstorm events nor the wetland change caused by human activities.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Getirana, Augusto; Dutra, Emanuel; Guimberteau, Matthieu

Despite recent advances in modeling and remote sensing of land surfaces, estimates of the global water budget are still fairly uncertain. The objective of this study is to evaluate the water budget of the Amazon basin based on several state-of-the-art land surface model (LSM) outputs. Water budget variables [total water storage (TWS), evapotranspiration (ET), surface runoff (R) and baseflow (B)] are evaluated at the basin scale using both remote sensing and in situ data. Fourteen LSMs were run using meteorological forcings at a 3-hourly time step and 1-degree spatial resolution. Three experiments are performed using precipitation which has been rescaledmore » to match monthly global GPCP and GPCC datasets and the daily HYBAM dataset for the Amazon basin. R and B are used to force the Hydrological Modeling and Analysis Platform (HyMAP) river routing scheme and simulated discharges are compared against observations at 165 gauges. Simulated ET and TWS are compared against FLUXNET and MOD16A2 evapotranspiration, and GRACE TWS estimates in different catchments. At the basin scale, simulated ET ranges from 2.39mm.d-1 to 3.26mm.d-1 and a low spatial correlation between ET and P indicates that evapotranspiration does not depend on water availability over most of the basin. Results also show that other simulated water budget variables vary significantly as a function of both the LSM and precipitation used, but simulated TWS generally agree at the basin scale. The best water budget simulations resulted from experiments using the HYBAM dataset, mostly explained by a denser rainfall gauge network the daily rescaling.« less

Simulation of soluble waste transport and buildup in surface waters using tracers

USGS Publications Warehouse

Kilpatrick, F.A.

1993-01-01

Soluble tracers can be used to simulate the transport and dispersion of soluble wastes that might have been introduced or are planned for introduction into surface waters. Measured tracer-response curves produced from the injection of a known quantity of soluble tracer can be used in conjunction with the superposition principle to simulate potential waste buildup in streams, lakes, and estuaries. Such information is particularly valuable to environmental and water-resource planners in determining the effects of proposed waste discharges. The theory, techniques, analysis, and presentation of results of tracer-waste simulation tests in rivers, lakes, and estuaries are described. This manual builds on other manuals dealing with dye tracing by emphasizing the expanded use of data from time-of-travel studies.

Simulation of soluble waste transport and buildup in surface waters using tracers

USGS Publications Warehouse

Kilpatrick, Frederick A.

1992-01-01

Soluble tracers can be used to simulate the transport and dispersion of soluble wastes that might have been introduced or are planned for introduction into surface waters. Measured tracer-response curves produced from the injection of a known quantity of soluble tracer can be used in conjunction with the superposition principle to simulate potential waste buildup in streams, lakes, and estuaries. Such information is particularly valuable to environmental and water-resource planners in determining the effects of proposed waste discharges.The theory, techniques, analysis, and presentation of results of tracer-waste simulation tests in rivers, lakes, and estuaries are described. This manual builds on other manuals on dye tracing with emphasis on the expanded use of time-of-travel type data.

Simulated natural hydrologic regime of an intermountain playa conservation site

USGS Publications Warehouse

Sanderson, J.S.; Kotliar, N.B.; Steingraeber, D.A.; Browne, C.

2008-01-01

An intermountain playa wetland preserve in Colorado's San Luis Valley was studied to assess how its current hydrologic function compares to its natural hydrologic regime. Current hydrologic conditions were quantified, and on-site effects of off-site water use were assessed. A water-budget model was developed to simulate an unaltered (i.e., natural) hydrologic regime, and simulated natural conditions were compared to observed conditions. From 1998-2002, observed stream inflows accounted for ??? 80% of total annual water inputs. No ground water discharged to the wetland. Evapotranspiration (ET) accounted for ??? 69% of total annual water loss. Simulated natural conditions differed substantially from current altered conditions with respect to depth, variability, and frequency of flooding. During 1998-2002, observed monthly mean surface-water depth was 65% lower than under simulated natural conditions. Observed monthly variability in water depth range from 129% greater (May) to 100% less (September and October) than simulated. As observed, the wetland dried completely (i.e., was ephemeral) in all years; as simulated, the wetland was ephemeral in two of five years. For the period 1915-2002, the simulated wetland was inundated continuously for as long as 16 years and nine months. The large differences in observed and simulated surface-water dynamics resulted from differences between altered and simulated unaltered stream inflows. The maximum and minimum annual total stream inflows observed from 1998-2005 were 3.1 ?? 106 m3 and 0 m3, respectively, versus 15.5 ?? 106 m3 and 3.2 ?? 106 m3 under simulated natural conditions from 1915-2002. The maximum simulated inflow was 484% greater than observed. These data indicate that the current hydrologic regime of this intermountain playa differs significantly from its natural hydrologic regime, which has important implications for planning and assessing conservation success. ?? 2008, The Society of Wetland Scientists.

Mercedes-Benz water molecules near hydrophobic wall: Integral equation theories vs Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Urbic, T.; Holovko, M. F.

2011-10-01

Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes-Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied.

Mercedes–Benz water molecules near hydrophobic wall: Integral equation theories vs Monte Carlo simulations

PubMed Central

Urbic, T.; Holovko, M. F.

2011-01-01

Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes–Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied. PMID:21992334

A global hydrological simulation to specify the sources of water used by humans

NASA Astrophysics Data System (ADS)

Hanasaki, Naota; Yoshikawa, Sayaka; Pokhrel, Yadu; Kanae, Shinjiro

2018-01-01

Humans abstract water from various sources to sustain their livelihood and society. Some global hydrological models (GHMs) include explicit schemes of human water abstraction, but the representation and performance of these schemes remain limited. We substantially enhanced the water abstraction schemes of the H08 GHM. This enabled us to estimate water abstraction from six major water sources, namely, river flow regulated by global reservoirs (i.e., reservoirs regulating the flow of the world's major rivers), aqueduct water transfer, local reservoirs, seawater desalination, renewable groundwater, and nonrenewable groundwater. In its standard setup, the model covers the whole globe at a spatial resolution of 0.5° × 0.5°, and the calculation interval is 1 day. All the interactions were simulated in a single computer program, and all water fluxes and storage were strictly traceable at any place and time during the simulation period. A global hydrological simulation was conducted to validate the performance of the model for the period of 1979-2013 (land use was fixed for the year 2000). The simulated water fluxes for water abstraction were validated against those reported in earlier publications and showed a reasonable agreement at the global and country level. The simulated monthly river discharge and terrestrial water storage (TWS) for six of the world's most significantly human-affected river basins were compared with gauge observations and the data derived from the Gravity Recovery and Climate Experiment (GRACE) satellite mission. It is found that the simulation including the newly added schemes outperformed the simulation without human activities. The simulated results indicated that, in 2000, of the 3628±75 km3 yr-1 global freshwater requirement, 2839±50 km3 yr-1 was taken from surface water and 789±30 km3 yr-1 from groundwater. Streamflow, aqueduct water transfer, local reservoirs, and seawater desalination accounted for 1786±23, 199±10, 106±5, and 1.8±0 km3 yr-1 of the surface water, respectively. The remaining 747±45 km3 yr-1 freshwater requirement was unmet, or surface water was not available when and where it was needed in our simulation. Renewable and nonrenewable groundwater accounted for 607±11 and 182±26 km3 yr-1 of the groundwater total, respectively. Each source differed in its renewability, economic costs for development, and environmental consequences of usage. The model is useful for performing global water resource assessments by considering the aspects of sustainability, economy, and environment.

GCM Simulation of the Large-scale North American Monsoon Including Water Vapor Tracer Diagnostics

NASA Technical Reports Server (NTRS)

Bosilovich, Michael G.; Walker, Gregory; Schubert, Siegfried D.; Sud, Yogesh; Atlas, Robert M. (Technical Monitor)

2001-01-01

The geographic sources of water for the large-scale North American monsoon in a GCM are diagnosed using passive constituent tracers of regional water'sources (Water Vapor Tracers, WVT). The NASA Data Assimilation Office Finite Volume (FV) GCM was used to produce a 10-year simulation (1984 through 1993) including observed sea surface temperature. Regional and global WVT sources were defined to delineate the surface origin of water for precipitation in and around the North American i'vionsoon. The evolution of the mean annual cycle and the interannual variations of the monsoonal circulation will be discussed. Of special concern are the relative contributions of the local source (precipitation recycling) and remote sources of water vapor to the annual cycle and the interannual variation of warm season precipitation. The relationships between soil water, surface evaporation, precipitation and precipitation recycling will be evaluated.

GCM Simulation of the Large-Scale North American Monsoon Including Water Vapor Tracer Diagnostics

NASA Technical Reports Server (NTRS)

Bosilovich, Michael G.; Walker, Gregory; Schubert, Siegfried D.; Sud, Yogesh; Atlas, Robert M. (Technical Monitor)

2002-01-01

The geographic sources of water for the large scale North American monsoon in a GCM (General Circulation Model) are diagnosed using passive constituent tracers of regional water sources (Water Vapor Tracers, WVT). The NASA Data Assimilation Office Finite Volume (FV) GCM was used to produce a 10-year simulation (1984 through 1993) including observed sea surface temperature. Regional and global WVT sources were defined to delineate the surface origin of water for precipitation in and around the North American Monsoon. The evolution of the mean annual cycle and the interannual variations of the monsoonal circulation will be discussed. Of special concern are the relative contributions of the local source (precipitation recycling) and remote sources of water vapor to the annual cycle and the interannual variation of monsoonal precipitation. The relationships between soil water, surface evaporation, precipitation and precipitation recycling will be evaluated.

Water Balance in the Amazon Basin from a Land Surface Model Ensemble

NASA Technical Reports Server (NTRS)

Getirana, Augusto C. V.; Dutra, Emanuel; Guimberteau, Matthieu; Kam, Jonghun; Li, Hong-Yi; Decharme, Bertrand; Zhang, Zhengqiu; Ducharne, Agnes; Boone, Aaron; Balsamo, Gianpaolo;

Incorporating human-water dynamics in a hyper-resolution land surface model

NASA Astrophysics Data System (ADS)

Vergopolan, N.; Chaney, N.; Wanders, N.; Sheffield, J.; Wood, E. F.

2017-12-01

The increasing demand for water, energy, and food is leading to unsustainable groundwater and surface water exploitation. As a result, the human interactions with the environment, through alteration of land and water resources dynamics, need to be reflected in hydrologic and land surface models (LSMs). Advancements in representing human-water dynamics still leave challenges related to the lack of water use data, water allocation algorithms, and modeling scales. This leads to an over-simplistic representation of human water use in large-scale models; this is in turn leads to an inability to capture extreme events signatures and to provide reliable information at stakeholder-level spatial scales. The emergence of hyper-resolution models allows one to address these challenges by simulating the hydrological processes and interactions with the human impacts at field scales. We integrated human-water dynamics into HydroBlocks - a hyper-resolution, field-scale resolving LSM. HydroBlocks explicitly solves the field-scale spatial heterogeneity of land surface processes through interacting hydrologic response units (HRUs); and its HRU-based model parallelization allows computationally efficient long-term simulations as well as ensemble predictions. The implemented human-water dynamics include groundwater and surface water abstraction to meet agricultural, domestic and industrial water demands. Furthermore, a supply-demand water allocation scheme based on relative costs helps to determine sectoral water use requirements and tradeoffs. A set of HydroBlocks simulations over the Midwest United States (daily, at 30-m spatial resolution for 30 years) are used to quantify the irrigation impacts on water availability. The model captures large reductions in total soil moisture and water table levels, as well as spatiotemporal changes in evapotranspiration and runoff peaks, with their intensity related to the adopted water management strategy. By incorporating human-water dynamics in a hyper-resolution LSM this work allows for progress on hydrological monitoring and predictions, as well as drought preparedness and water impact assessments at relevant decision-making scales.

Incorporating dynamic root growth enhances the performance of Noah-MP at two contrasting winter wheat field sites

NASA Astrophysics Data System (ADS)

Gayler, Sebastian; Wöhling, Thomas; Ingwersen, Joachim; Wizemann, Hans-Dieter; Warrach-Sagi, Kirsten; Attinger, Sabine; Streck, Thilo; Wulmeyer, Volker

2014-05-01

Interactions between the soil, the vegetation, and the atmospheric boundary layer require close attention when predicting water fluxes in the hydrogeosystem, agricultural systems, weather and climate. However, land-surface schemes used in large scale models continue to show deficits in consistently simulating fluxes of water and energy from the subsurface through vegetation layers to the atmosphere. In this study, the multi-physics version of the Noah land-surface model (Noah-MP) was used to identify the processes, which are most crucial for a simultaneous simulation of water and heat fluxes between land-surface and the lower atmosphere. Comprehensive field data sets of latent and sensible heat fluxes, ground heat flux, soil moisture, and leaf area index from two contrasting field sites in South-West Germany are used to assess the accuracy of simulations. It is shown that an adequate representation of vegetation-related processes is the most important control for a consistent simulation of energy and water fluxes in the soil-plant-atmosphere system. In particular, using a newly implemented sub-module to simulate root growth dynamics has enhanced the performance of Noah-MP at both field sites. We conclude that further advances in the representation of leaf area dynamics and root/soil moisture interactions are the most promising starting points for improving the simulation of feedbacks between the sub-soil, land-surface and atmosphere in fully-coupled hydrological and atmospheric models.

PHYSICAL MODELING OF CONTRACTED FLOW.

USGS Publications Warehouse

Lee, Jonathan K.

1987-01-01

Experiments on steady flow over uniform grass roughness through centered single-opening contractions were conducted in the Flood Plain Simulation Facility at the U. S. Geological Survey's Gulf Coast Hydroscience Center near Bay St. Louis, Miss. The experimental series was designed to provide data for calibrating and verifying two-dimensional, vertically averaged surface-water flow models used to simulate flow through openings in highway embankments across inundated flood plains. Water-surface elevations, point velocities, and vertical velocity profiles were obtained at selected locations for design discharges ranging from 50 to 210 cfs. Examples of observed water-surface elevations and velocity magnitudes at basin cross-sections are presented.

The Central Valley Hydrologic Model

NASA Astrophysics Data System (ADS)

Faunt, C.; Belitz, K.; Hanson, R. T.

2009-12-01

Historically, California’s Central Valley has been one of the most productive agricultural regions in the world. The Central Valley also is rapidly becoming an important area for California’s expanding urban population. In response to this competition for water, a number of water-related issues have gained prominence: conjunctive use, artificial recharge, hydrologic implications of land-use change, subsidence, and effects of climate variability. To provide information to stakeholders addressing these issues, the USGS made a detailed assessment of the Central Valley aquifer system that includes the present status of water resources and how these resources have changed over time. The principal product of this assessment is a tool, referred to as the Central Valley Hydrologic Model (CVHM), that simulates surface-water flows, groundwater flows, and land subsidence in response to stresses from human uses and from climate variability throughout the entire Central Valley. The CVHM utilizes MODFLOW combined with a new tool called “Farm Process” to simulate groundwater and surface-water flow, irrigated agriculture, land subsidence, and other key processes in the Central Valley on a monthly basis. This model was discretized horizontally into 20,000 1-mi2 cells and vertically into 10 layers ranging in thickness from 50 feet at the land surface to 750 feet at depth. A texture model constructed by using data from more than 8,500 drillers’ logs was used to estimate hydraulic properties. Unmetered pumpage and surface-water deliveries for 21 water-balance regions were simulated with the Farm Process. Model results indicate that human activities, predominately surface-water deliveries and groundwater pumping for irrigated agriculture, have dramatically influenced the hydrology of the Central Valley. These human activities have increased flow though the aquifer system by about a factor of six compared to pre-development conditions. The simulated hydrology reflects spatial and temporal variability in climate, land-use changes, and available surface-water deliveries. For example, the droughts of 1976-77 and 1987-92 led to reduced streamflow and surface-water deliveries and increased evapotranspiration and groundwater pumpage throughout most of the valley, resulting in a decrease in groundwater storage. Since the mid-1990s, annual surface-water deliveries generally have exceeded groundwater pumpage, resulting in an increase or no change in groundwater storage throughout most of the valley. However, groundwater is still being removed from storage during most years in the southern part of the Central Valley. The CVHM is designed to be coupled with Global Climate Models to forecast the potential supply of surface-water deliveries, demand for groundwater pumpage, potential subsidence, and changes in groundwater storage in response to different climate-change scenarios. The detailed database on texture properties coupled with CVHM's ability to simulate the combined effects of recharge and discharge make CVHM particularly useful for assessing water-management plans, such as conjunctive water use, conservation of agriculture land, and land-use change. In the future, the CVHM could be used in conjunction with optimization models to help evaluate water-management alternatives to effectively utilize the available water resources.

Coupling a three-dimensional subsurface flow model with a land surface model to simulate stream-aquifer-land interactions

NASA Astrophysics Data System (ADS)

Huang, M.; Bisht, G.; Zhou, T.; Chen, X.; Dai, H.; Hammond, G. E.; Riley, W. J.; Downs, J.; Liu, Y.; Zachara, J. M.

2016-12-01

A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively-parallel multi-physics reactive tranport model (PFLOTRAN). The coupled model (CLM-PFLOTRAN) is applied to a 400m×400m study domain instrumented with groundwater monitoring wells in the Hanford 300 Area along the Columbia River. CLM-PFLOTRAN simulations are performed at three different spatial resolutions over the period 2011-2015 to evaluate the impact of spatial resolution on simulated variables. To demonstrate the difference in model simulations with and without lateral subsurface flow, a vertical-only CLM-PFLOTRAN simulation is also conducted for comparison. Results show that the coupled model is skillful in simulating stream-aquifer interactions, and the land-surface energy partitioning can be strongly modulated by groundwater-river water interactions in high water years due to increased soil moisture availability caused by elevated groundwater table. In addition, spatial resolution does not seem to impact the land surface energy flux simulations, although it is a key factor for accurately estimating the mass exchange rates at the boundaries and associated biogeochemical reactions in the aquifer. The coupled model developed in this study establishes a solid foundation for understanding co-evolution of hydrology and biogeochemistry along the river corridors under historical and future hydro-climate changes.

Guide to the Revised Ground-Water Flow and Heat Transport Simulator: HYDROTHERM - Version 3

USGS Publications Warehouse

Kipp, Kenneth L.; Hsieh, Paul A.; Charlton, Scott R.

2008-01-01

The HYDROTHERM computer program simulates multi-phase ground-water flow and associated thermal energy transport in three dimensions. It can handle high fluid pressures, up to 1 ? 109 pascals (104 atmospheres), and high temperatures, up to 1,200 degrees Celsius. This report documents the release of Version 3, which includes various additions, modifications, and corrections that have been made to the original simulator. Primary changes to the simulator include: (1) the ability to simulate unconfined ground-water flow, (2) a precipitation-recharge boundary condition, (3) a seepage-surface boundary condition at the land surface, (4) the removal of the limitation that a specified-pressure boundary also have a specified temperature, (5) a new iterative solver for the linear equations based on a generalized minimum-residual method, (6) the ability to use time- or depth-dependent functions for permeability, (7) the conversion of the program code to Fortran 90 to employ dynamic allocation of arrays, and (8) the incorporation of a graphical user interface (GUI) for input and output. The graphical user interface has been developed for defining a simulation, running the HYDROTHERM simulator interactively, and displaying the results. The combination of the graphical user interface and the HYDROTHERM simulator forms the HYDROTHERM INTERACTIVE (HTI) program. HTI can be used for two-dimensional simulations only. New features in Version 3 of the HYDROTHERM simulator have been verified using four test problems. Three problems come from the published literature and one problem was simulated by another partially saturated flow and thermal transport simulator. The test problems include: transient partially saturated vertical infiltration, transient one-dimensional horizontal infiltration, two-dimensional steady-state drainage with a seepage surface, and two-dimensional drainage with coupled heat transport. An example application to a hypothetical stratovolcano system with unconfined ground-water flow is presented in detail. It illustrates the use of HTI with the combination precipitation-recharge and seepage-surface boundary condition, and functions as a tutorial example problem for the new user.

Groundwater and surface-water interactions and impacts of human activities in the Hailiutu catchment, northwest China

NASA Astrophysics Data System (ADS)

Yang, Zhi; Zhou, Yangxiao; Wenninger, Jochen; Uhlenbrook, Stefan; Wang, Xusheng; Wan, Li

2017-08-01

The interactions between groundwater and surface water have been significantly affected by human activities in the semi-arid Hailiutu catchment, northwest China. Several methods were used to investigate the spatial and temporal interactions between groundwater and surface water. Isotopic and chemical analyses of water samples determined that groundwater discharges to the Hailiutu River, and mass balance equations were employed to estimate groundwater seepage rates along the river using chemical profiles. The hydrograph separation method was used to estimate temporal variations of groundwater discharges to the river. A numerical groundwater model was constructed to simulate groundwater discharges along the river and to analyze effects of water use in the catchment. The simulated seepage rates along the river compare reasonably well with the seepage estimates derived from a chemical profile in 2012. The impacts of human activities (river-water diversion and groundwater abstraction) on the river discharge were analyzed by calculating the differences between the simulated natural groundwater discharge and the measured river discharge. Water use associated with the Hailiutu River increased from 1986 to 1991, reached its highest level from 1992 to 2000, and decreased from 2001 onwards. The reduction of river discharge might have negative impacts on the riparian ecosystem and the water availability for downstream users. The interactions between groundwater and surface water as well as the consequences of human activities should be taken into account when implementing sustainable water resources management in the Hailiutu catchment.

Tropical storm Irene flood of August 2011 in northwestern Massachusetts

USGS Publications Warehouse

Bent, Gardner C.; Olson, Scott A.; Massey, Andrew J.

2016-09-02

The simulated 1-percent AEP discharge water-surface elevations (nonregulatory) from recent (2015–16) hydraulic models for river reaches in the study area, which include the Deerfield, Green, and North Rivers in the Deerfield River Basin and the Hoosic River in the Hoosic River Basin, were compared with water-surface profiles in the FISs. The water-surface elevation comparisons were generally done downstream and upstream from bridges, dams, and major tributaries. The simulated 1-percent AEP discharge water-surface elevations of the recent hydraulic studies averaged 2.2, 2.3, 0.3, and 0.7 ft higher than water-surface elevations in the FISs for the Deerfield, Green, North, and Hoosic Rivers, respectively. The differences in water-surface elevations between the recent (2015–16) hydraulic studies and the FISs likely are because of (1) improved land elevation data from light detection and ranging (lidar) data collected in 2012, (2) detailed surveying of hydraulic structures and cross sections throughout the river reaches in 2012–13 (reflecting structure and cross section changes during the last 30–35 years), (3) updated hydrology analyses (30–35 water years of additional peak flow data at streamgages), and (4) high-water marks from the 2011 tropical storm Irene flood being used for model calibration.

Geometric and energetic considerations of surface fluctuations during ion transfer across the water-immiscible organic liquid interface

NASA Astrophysics Data System (ADS)

Karnes, John J.; Benjamin, Ilan

2016-07-01

Molecular dynamics simulations and umbrella sampling free energy calculations are used to examine the thermodynamics, energetics, and structural fluctuations that accompany the transfer of a small hydrophilic ion (Cl-) across the water/nitrobenzene interface. By examining several constrained interface structures, we isolate the energetic costs of interfacial deformation and co-transfer of hydration waters during the ion transfer. The process is monitored using both energy-based solvation coordinates and a geometric coordinate recently introduced by Morita and co-workers to describe surface fluctuations. Our simulations show that these coordinates provide a complimentary description of the water surface fluctuations during the transfer and are necessary for elucidating the mechanism of the ion transfer.

Liquid Water in the Extremely Shallow Martian Subsurface

NASA Technical Reports Server (NTRS)

Pavlov, A.; Shivak, J. N.

2012-01-01

Availability of liquid water is one of the major constraints for the potential Martian biosphere. Although liquid water is unstable on the surface of Mars due to low atmospheric pressures, it has been suggested that liquid films of water could be present in the Martian soil. Here we explored a possibility of the liquid water formation in the extremely shallow (1-3 cm) subsurface layer under low atmospheric pressures (0.1-10 mbar) and low ("Martian") surface temperatures (approx.-50 C-0 C). We used a new Goddard Martian simulation chamber to demonstrate that even in the clean frozen soil with temperatures as low as -25C the amount of mobile water can reach several percents. We also showed that during brief periods of simulated daylight warming the shallow subsurface ice sublimates, the water vapor diffuses through porous surface layer of soil temporarily producing supersaturated conditions in the soil, which leads to the formation of additional liquid water. Our results suggest that despite cold temperatures and low atmospheric pressures, Martian soil just several cm below the surface can be habitable.

Modelling surface-water depression storage in a Prairie Pothole Region

USGS Publications Warehouse

Hay, Lauren E.; Norton, Parker A.; Viger, Roland; Markstrom, Steven; Regan, R. Steven; Vanderhoof, Melanie

2018-01-01

In this study, the Precipitation-Runoff Modelling System (PRMS) was used to simulate changes in surface-water depression storage in the 1,126-km2 Upper Pipestem Creek basin located within the Prairie Pothole Region of North Dakota, USA. The Prairie Pothole Region is characterized by millions of small water bodies (or surface-water depressions) that provide numerous ecosystem services and are considered an important contribution to the hydrologic cycle. The Upper Pipestem PRMS model was extracted from the U.S. Geological Survey's (USGS) National Hydrologic Model (NHM), developed to support consistent hydrologic modelling across the conterminous United States. The Geospatial Fabric database, created for the USGS NHM, contains hydrologic model parameter values derived from datasets that characterize the physical features of the entire conterminous United States for 109,951 hydrologic response units. Each hydrologic response unit in the Geospatial Fabric was parameterized using aggregated surface-water depression area derived from the National Hydrography Dataset Plus, an integrated suite of application-ready geospatial datasets. This paper presents a calibration strategy for the Upper Pipestem PRMS model that uses normalized lake elevation measurements to calibrate the parameters influencing simulated fractional surface-water depression storage. Results indicate that inclusion of measurements that give an indication of the change in surface-water depression storage in the calibration procedure resulted in accurate changes in surface-water depression storage in the water balance. Regionalized parameterization of the USGS NHM will require a proxy for change in surface-storage to accurately parameterize surface-water depression storage within the USGS NHM.

Impinging Water Droplets on Inclined Glass Surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Armijo, Kenneth Miguel; Lance, Blake; Ho, Clifford K.

Multiphase computational models and tests of falling water droplets on inclined glass surfaces were developed to investigate the physics of impingement and potential of these droplets to self-clean glass surfaces for photovoltaic modules and heliostats. A multiphase volume-of-fluid model was developed in ANSYS Fluent to simulate the impinging droplets. The simulations considered different droplet sizes (1 mm and 3 mm), tilt angles (0°, 10°, and 45°), droplet velocities (1 m/s and 3 m/s), and wetting characteristics (wetting=47° contact angle and non-wetting = 93° contact angle). Results showed that the spread factor (maximum droplet diameter during impact divided by the initialmore » droplet diameter) decreased with increasing inclination angle due to the reduced normal force on the surface. The hydrophilic surface yielded greater spread factors than the hydrophobic surface in all cases. With regard to impact forces, the greater surface tilt angles yielded lower normal forces, but higher shear forces. Experiments showed that the experimentally observed spread factor (maximum droplet diameter during impact divided by the initial droplet diameter) was significantly larger than the simulated spread factor. Observed spread factors were on the order of 5 - 6 for droplet velocities of ~3 m/s, whereas the simulated spread factors were on the order of 2. Droplets were observed to be mobile following impact only for the cases with 45° tilt angle, which matched the simulations. An interesting phenomenon that was observed was that shortly after being released from the nozzle, the water droplet oscillated (like a trampoline) due to the "snapback" caused by the surface tension of the water droplet being released from the nozzle. This oscillation impacted the velocity immediately after the release. Future work should evaluate the impact of parameters such as tilt angle and surface wettability on the impact of particle/soiling uptake and removal to investigate ways that photovoltaic modules and heliostats can be designed to maximize self-cleaning.« less

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.

PubMed

Kessler, Jan; Elgabarty, Hossam; Spura, Thomas; Karhan, Kristof; Partovi-Azar, Pouya; Hassanali, Ali A; Kühne, Thomas D

2015-08-06

The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab initio molecular dynamics simulations in conjunction with an instantaneous surface definition [Willard, A. P.; Chandler, D. J. Phys. Chem. B 2010, 114, 1954]. In agreement with previous studies, we find that one of the OH bonds of the water molecules in the topmost layer is pointing out of the water into the vapor phase, while the orientation of the underlying layer is reversed. Therebetween, an additional water layer is detected, where the molecules are aligned parallel to the instantaneous water surface.

First-order exchange coefficient coupling for simulating surface water-groundwater interactions: Parameter sensitivity and consistency with a physics-based approach

USGS Publications Warehouse

Ebel, B.A.; Mirus, B.B.; Heppner, C.S.; VanderKwaak, J.E.; Loague, K.

2009-01-01

Distributed hydrologic models capable of simulating fully-coupled surface water and groundwater flow are increasingly used to examine problems in the hydrologic sciences. Several techniques are currently available to couple the surface and subsurface; the two most frequently employed approaches are first-order exchange coefficients (a.k.a., the surface conductance method) and enforced continuity of pressure and flux at the surface-subsurface boundary condition. The effort reported here examines the parameter sensitivity of simulated hydrologic response for the first-order exchange coefficients at a well-characterized field site using the fully coupled Integrated Hydrology Model (InHM). This investigation demonstrates that the first-order exchange coefficients can be selected such that the simulated hydrologic response is insensitive to the parameter choice, while simulation time is considerably reduced. Alternatively, the ability to choose a first-order exchange coefficient that intentionally decouples the surface and subsurface facilitates concept-development simulations to examine real-world situations where the surface-subsurface exchange is impaired. While the parameters comprising the first-order exchange coefficient cannot be directly estimated or measured, the insensitivity of the simulated flow system to these parameters (when chosen appropriately) combined with the ability to mimic actual physical processes suggests that the first-order exchange coefficient approach can be consistent with a physics-based framework. Copyright ?? 2009 John Wiley & Sons, Ltd.

Improved simulation of river water and groundwater exchange in an alluvial plain using the SWAT model

USDA-ARS?s Scientific Manuscript database

Hydrological interaction between surface and subsurface water systems has a significant impact on water quality, ecosystems and biogeochemistry cycling of both systems. Distributed models have been developed to simulate this function, but they require detailed spatial inputs and extensive computati...

Transport of lincomycin to surface and ground water from manure-amended cropland.

PubMed

Kuchta, Sandra L; Cessna, Allan J; Elliott, Jane A; Peru, Kerry M; Headley, John V

2009-01-01

Livestock manure containing antimicrobials becomes a possible source of these compounds to surface and ground waters when applied to cropland as a nutrient source. The potential for transport of the veterinary antimicrobial lincomycin to surface waters via surface runoff and to leach to ground water was assessed by monitoring manure-amended soil, simulated rainfall runoff, snowmelt runoff, and ground water over a 2-yr period in Saskatchewan, Canada, after fall application of liquid swine manure to cropland. Liquid chromatography tandem mass spectrometry was used to quantify lincomycin in all matrix extracts. Initial concentrations in soil (46.3-117 mug kg(-1)) were not significantly different (p > 0.05) for manure application rates ranging from 60,000 to 95,000 L ha(-1) and had decreased to nondetectable levels by mid-summer the following year. After fall manure application, lincomycin was present in all simulated rainfall runoff (0.07-2.7 mug L(-1)) and all snowmelt runoff (0.038-3.2 mug L(-1)) samples. Concentrations in snowmelt runoff were not significantly different from those in simulated rainfall runoff the previous fall. On average, lincomycin concentrations in ephemeral wetlands dissipated by 50% after 31 d. Concentrations of lincomycin in ground water were generally <0.005 mug L(-1). This study demonstrates that the management practice of using livestock manure from confined animal feeding operations as a plant nutrient source on cropland may result in antimicrobial transport to surface and ground waters.

Using a hybrid model to predict solute transfer from initially saturated soil into surface runoff with controlled drainage water.

PubMed

Tong, Juxiu; Hu, Bill X; Yang, Jinzhong; Zhu, Yan

2016-06-01

The mixing layer theory is not suitable for predicting solute transfer from initially saturated soil to surface runoff water under controlled drainage conditions. By coupling the mixing layer theory model with the numerical model Hydrus-1D, a hybrid solute transfer model has been proposed to predict soil solute transfer from an initially saturated soil into surface water, under controlled drainage water conditions. The model can also consider the increasing ponding water conditions on soil surface before surface runoff. The data of solute concentration in surface runoff and drainage water from a sand experiment is used as the reference experiment. The parameters for the water flow and solute transfer model and mixing layer depth under controlled drainage water condition are identified. Based on these identified parameters, the model is applied to another initially saturated sand experiment with constant and time-increasing mixing layer depth after surface runoff, under the controlled drainage water condition with lower drainage height at the bottom. The simulation results agree well with the observed data. Study results suggest that the hybrid model can accurately simulate the solute transfer from initially saturated soil into surface runoff under controlled drainage water condition. And it has been found that the prediction with increasing mixing layer depth is better than that with the constant one in the experiment with lower drainage condition. Since lower drainage condition and deeper ponded water depth result in later runoff start time, more solute sources in the mixing layer are needed for the surface water, and larger change rate results in the increasing mixing layer depth.

Ground-water hydrology and simulated effects of development in the Milford area, an arid basin in southwestern Utah

USGS Publications Warehouse

Mason, James L.

1998-01-01

A three-dimensional, finite-difference model was constructed to simulate ground-water flow in the Milford area. The purpose of the study was to evaluate present knowledge and concepts of the groundwater system, to analyze the ability of the model to represent past and current (1984) conditions, and to estimate the effects of various groundwater development alternatives. The alternative patterns of groundwater development might prove effective in capturing natural discharge from the basin-fill aquifer while limiting water-level declines. Water levels measured during this study indicate that ground water in the Milford area flows in a northwesterly direction through consolidated rocks in the northern San Francisco Mountains toward Sevier Lake. The revised potentiometric surface shows a large area for probable basin outflow, indicating that more water leaves the Milford area than the 8 acre-feet per year estimated previously.Simulations made to calibrate the model were able to approximate steady-state conditions for 1927, before ground-water development began, and transient conditions for 1950-82, during which groundwater withdrawal increased. Basin recharge from the consolidated rocks and basin outflow were calculated during the calibration process. Transient simulations using constant and variable recharge from surface water were made to test effects of large flows in the Beaver River.Simulations were made to project water-level declines over a 37- year period (1983-2020) using the present pumping distribution. Ground-water withdrawals were simulated at 1, 1.5, and 2 times the 1979-82 average rate.The concepts of "sustained" yield, ground-water mining, and the capture of natural discharge were tested using several hypothetical pumping distributions over a 600-year simulation period. Simulations using concentrated pumping centers were the least efficient at capturing natural discharge and produced the largest water-level declines. Simulations using strategically placed ground-water withdrawals in the discharge area were the most efficient at eliminating natural discharge with small water-level declines.

Structural and dynamical characterization of water on the Au (100) and graphene surfaces: A molecular dynamics simulation approach

NASA Astrophysics Data System (ADS)

Foroutan, Masumeh; Darvishi, Mehdi; Fatemi, S. Mahmood

2017-09-01

The positioning, adsorption, and movement of water on substrates is dependent upon the chemical nature and arrangement of the atoms of the surface. Therefore the behavior of water molecules on a substrate is a reflection of properties of the surface. Based on this premise, graphene and gold substrates were chosen to study this subject from a molecular perspective. In this work, the structural and dynamical behaviors of a water nanodroplet on Au (100) and the graphene interfaces have been studied by molecular dynamics simulation. The results have shown how the structural and dynamical behaviors of water molecules at the interface reflect the characteristics of these surfaces. The results have demonstrated that residence time and hydrogen bonds' lifetime at the water-Au (100) interface are bigger than at the water-graphene interface. Energy contour map analysis indicates a more uniform surface energy on graphene than on the gold surface. The obtained results illustrate that water clusters on gold and graphene form tetramer and hexamer structures, respectively. Furthermore, the water molecules are more ordered on the gold surface than on graphene. The study of hydrogen bonds showed that the order, stability, and the number of hydrogen bonds is higher on the gold surface. The positioning pattern of water molecules is also similar to the arrangement of gold atoms while no regularity was observed on graphene. The study of dynamical behavior of water molecules revealed that the movement of water on gold is much less than on graphene which is in agreement with the strong water-gold interaction in comparison to the water-graphene interaction.

An energy balance model exploration of the impacts of interactions between surface albedo, cloud cover and water vapor on polar amplification

NASA Astrophysics Data System (ADS)

Södergren, A. Helena; McDonald, Adrian J.; Bodeker, Gregory E.

2017-11-01

We examine the effects of non-linear interactions between surface albedo, water vapor and cloud cover (referred to as climate variables) on amplified warming of the polar regions, using a new energy balance model. Our simulations show that the sum of the contributions to surface temperature changes due to any variable considered in isolation is smaller than the temperature changes from coupled feedback simulations. This non-linearity is strongest when all three climate variables are allowed to interact. Surface albedo appears to be the strongest driver of this non-linear behavior, followed by water vapor and clouds. This is because increases in longwave radiation absorbed by the surface, related to increases in water vapor and clouds, and increases in surface absorbed shortwave radiation caused by a decrease in surface albedo, amplify each other. Furthermore, our results corroborate previous findings that while increases in cloud cover and water vapor, along with the greenhouse effect itself, warm the polar regions, water vapor also significantly warms equatorial regions, which reduces polar amplification. Changes in surface albedo drive large changes in absorption of incoming shortwave radiation, thereby enhancing surface warming. Unlike high latitudes, surface albedo change at low latitudes are more constrained. Interactions between surface albedo, water vapor and clouds drive larger increases in temperatures in the polar regions compared to low latitudes. This is in spite of the fact that, due to a forcing, cloud cover increases at high latitudes and decreases in low latitudes, and that water vapor significantly enhances warming at low latitudes.

Ground water recharge and discharge in the central Everglades

USGS Publications Warehouse

Harvey, Judson W.; Krupa, Steven L.; Krest, James M.

2004-01-01

Rates of ground water recharge and discharge are not well known in the central Everglades. Here we report estimates of ground water recharge and discharge at 15 sites in the Everglades Nutrient Removal Project and in Water Conservation Area 2A (WCA-2A), along with measurements of hydraulic properties of peat at 11 sites. A simple hydrogeologic simulation was used to assess how specific factors have influenced recharge and discharge. Simulations and measurements agreed that the highest values of recharge and discharge occur within 600 m of levees, the result of ground water flow beneath levees. There was disagreement in the interior wetlands of WCA-2A (located > 1000 m from levees) where measurements of recharge and discharge were substantially higher than simulated fluxes. A five-year time series (1997 to 2002) of measured fluxes indicated that recharge and discharge underwent reversals in direction on weekly, monthly, and annual timescales at interior sites in WCA-2A. Ground water discharge tended to occur during average to moderately dry conditions when local surface water levels were decreasing. Recharge tended to occur during moderately wet periods or during very dry periods just as water levels began to increase following precipitation or in response to a pulse of surface water released from water-control structures by water managers. Discharge also tended to occur at sites in the wetland interior for ∼1 week preceding the arrival of the surface water pulse. We conclude that ground water recharge and discharge vary cyclically in the interior wetlands of the central Everglades, driven by the differential responses of surface water and ground water to annual, seasonal, and weekly trends in precipitation and operation of water-control structures.

A Semi-Structured MODFLOW-USG Model to Evaluate Local Water Sources to Wells for Decision Support.

PubMed

Feinstein, Daniel T; Fienen, Michael N; Reeves, Howard W; Langevin, Christian D

2016-07-01

In order to better represent the configuration of the stream network and simulate local groundwater-surface water interactions, a version of MODFLOW with refined spacing in the topmost layer was applied to a Lake Michigan Basin (LMB) regional groundwater-flow model developed by the U.S. Geological. Regional MODFLOW models commonly use coarse grids over large areas; this coarse spacing precludes model application to local management issues (e.g., surface-water depletion by wells) without recourse to labor-intensive inset models. Implementation of an unstructured formulation within the MODFLOW framework (MODFLOW-USG) allows application of regional models to address local problems. A "semi-structured" approach (uniform lateral spacing within layers, different lateral spacing among layers) was tested using the LMB regional model. The parent 20-layer model with uniform 5000-foot (1524-m) lateral spacing was converted to 4 layers with 500-foot (152-m) spacing in the top glacial (Quaternary) layer, where surface water features are located, overlying coarser resolution layers representing deeper deposits. This semi-structured version of the LMB model reproduces regional flow conditions, whereas the finer resolution in the top layer improves the accuracy of the simulated response of surface water to shallow wells. One application of the semi-structured LMB model is to provide statistical measures of the correlation between modeled inputs and the simulated amount of water that wells derive from local surface water. The relations identified in this paper serve as the basis for metamodels to predict (with uncertainty) surface-water depletion in response to shallow pumping within and potentially beyond the modeled area, see Fienen et al. (2015a). Published 2016. This article is a U.S. Government work and is in the public domain in the USA.

A semi-structured MODFLOW-USG model to evaluate local water sources to wells for decision support

USGS Publications Warehouse

Feinstein, Daniel T.; Fienen, Michael N.; Reeves, Howard W.; Langevin, Christian D.

2016-01-01

In order to better represent the configuration of the stream network and simulate local groundwater-surface water interactions, a version of MODFLOW with refined spacing in the topmost layer was applied to a Lake Michigan Basin (LMB) regional groundwater-flow model developed by the U.S. Geological. Regional MODFLOW models commonly use coarse grids over large areas; this coarse spacing precludes model application to local management issues (e.g., surface-water depletion by wells) without recourse to labor-intensive inset models. Implementation of an unstructured formulation within the MODFLOW framework (MODFLOW-USG) allows application of regional models to address local problems. A “semi-structured” approach (uniform lateral spacing within layers, different lateral spacing among layers) was tested using the LMB regional model. The parent 20-layer model with uniform 5000-foot (1524-m) lateral spacing was converted to 4 layers with 500-foot (152-m) spacing in the top glacial (Quaternary) layer, where surface water features are located, overlying coarser resolution layers representing deeper deposits. This semi-structured version of the LMB model reproduces regional flow conditions, whereas the finer resolution in the top layer improves the accuracy of the simulated response of surface water to shallow wells. One application of the semi-structured LMB model is to provide statistical measures of the correlation between modeled inputs and the simulated amount of water that wells derive from local surface water. The relations identified in this paper serve as the basis for metamodels to predict (with uncertainty) surface-water depletion in response to shallow pumping within and potentially beyond the modeled area, see Fienen et al. (2015a).

Integrating remotely sensed surface water extent into continental scale hydrology

NASA Astrophysics Data System (ADS)

Revilla-Romero, Beatriz; Wanders, Niko; Burek, Peter; Salamon, Peter; de Roo, Ad

2016-12-01

In hydrological forecasting, data assimilation techniques are employed to improve estimates of initial conditions to update incorrect model states with observational data. However, the limited availability of continuous and up-to-date ground streamflow data is one of the main constraints for large-scale flood forecasting models. This is the first study that assess the impact of assimilating daily remotely sensed surface water extent at a 0.1° × 0.1° spatial resolution derived from the Global Flood Detection System (GFDS) into a global rainfall-runoff including large ungauged areas at the continental spatial scale in Africa and South America. Surface water extent is observed using a range of passive microwave remote sensors. The methodology uses the brightness temperature as water bodies have a lower emissivity. In a time series, the satellite signal is expected to vary with changes in water surface, and anomalies can be correlated with flood events. The Ensemble Kalman Filter (EnKF) is a Monte-Carlo implementation of data assimilation and used here by applying random sampling perturbations to the precipitation inputs to account for uncertainty obtaining ensemble streamflow simulations from the LISFLOOD model. Results of the updated streamflow simulation are compared to baseline simulations, without assimilation of the satellite-derived surface water extent. Validation is done in over 100 in situ river gauges using daily streamflow observations in the African and South American continent over a one year period. Some of the more commonly used metrics in hydrology were calculated: KGE', NSE, PBIAS%, R2, RMSE, and VE. Results show that, for example, NSE score improved on 61 out of 101 stations obtaining significant improvements in both the timing and volume of the flow peaks. Whereas the validation at gauges located in lowland jungle obtained poorest performance mainly due to the closed forest influence on the satellite signal retrieval. The conclusion is that remotely sensed surface water extent holds potential for improving rainfall-runoff streamflow simulations, potentially leading to a better forecast of the peak flow.

Relative significance of microtopography and vegetation as controls on surface water flow on a low-gradient floodplain

USGS Publications Warehouse

Choi, Jungyill; Harvey, Judson W.

2014-01-01

Surface water flow controls water velocities, water depths, and residence times, and influences sediment and nutrient transport and other ecological processes in shallow aquatic systems. Flow through wetlands is substantially influenced by drag on vegetation stems but is also affected by microtopography. Our goal was to use microtopography data directly in a widely used wetland model while retaining the advantages of the model’s one-dimensional structure. The base simulation with no explicit treatment of microtopography only performed well for a period of high water when vegetation dominated flow resistance. Extended simulations using microtopography can improve the fit to low-water conditions substantially. The best fit simulation had a flow conductance parameter that decreased in value by 70 % during dry season such that mcrotopographic features blocked 40 % of the cross sectional width for flow. Modeled surface water became ponded and flow ceased when 85 % of the cross sectional width became blocked by microtopographic features. We conclude that vegetation drag dominates wetland flow resistance at higher water levels and microtopography dominates at low water levels with the threshold delineated by the top of microtopographic features. Our results support the practicality of predicting flow on floodplains using relatively easily measured physical and biological variables.

Laboratory experiments to investigate sublimation rates of water ice in nighttime lunar regolith

NASA Astrophysics Data System (ADS)

Piquette, Marcus; Horányi, Mihály; Stern, S. Alan

2017-09-01

The existence of water ice on the lunar surface has been a long-standing topic with implications for both lunar science and in-situ resource utilization (ISRU). Cold traps on the lunar surface may have conditions necessary to retain water ice, but no laboratory experiments have been conducted to verify modeling results. We present an experiment testing the ability to thermally control bulk samples of lunar regolith simulant mixed with water ice under vacuum in an effort to constrain sublimation rates. The simulant used was JSC-1A lunar regolith simulant developed by NASA's Johnson Space Center. Samples with varying ratios of water ice and JSC-1A regolith simulant, totally about 1 kg, were placed under vacuum and cooled to 100 K to simulate conditions in lunar cold traps. The resulting sublimation of water ice over an approximately five-day period was measured by comparing the mass of the samples before and after the experimental run. Our results indicate that water ice in lunar cold traps is stable on timescales comparable to the lunar night, and should continue to be studied as possible resources for future utilization. This experiment also gauges the efficacy of the synthetic lunar atmosphere mission (SLAM) as a low-cost water resupply mission to lunar outposts.

User guide for the farm process (FMP1) for the U.S. Geological Survey's modular three-dimensional finite-difference ground-water flow model, MODFLOW-2000

USGS Publications Warehouse

Schmid, Wolfgang; Hanson, R.T.; Maddock, Thomas; Leake, S.A.

2006-01-01

There is a need to estimate dynamically integrated supply-and-demand components of irrigated agriculture as part of the simulation of surface-water and ground-water flow. To meet this need, a computer program called the Farm Process (FMP1) was developed for the U.S. Geological Survey three-dimensional finite-difference modular ground-water flow model, MODFLOW- 2000 (MF2K). The FMP1 allows MF2K users to simulate conjunctive use of surface- and ground water for irrigated agriculture for historical and future simulations, water-rights issues and operational decisions, nondrought and drought scenarios. By dynamically integrating farm delivery requirement, surface- and ground-water delivery, as well as irrigation-return flow, the FMP1 allows for the estimation of supplemental well pumpage. While farm delivery requirement and irrigation return flow are simulated by the FMP1, the surface-water delivery to the farm can be simulated optionally by coupling the FMP1 with the Streamflow Routing Package (SFR1) and the farm well pumping can be simulated optionally by coupling the FMP1 to the Multi-Node Well (MNW) Package. In addition, semi-routed deliveries can be specified that are associated with points of diversion in the SFR1 stream network. Nonrouted surface-water deliveries can be specified independently of any stream network. The FMP1 maintains a dual mass balance of a farm budget and as part of the ground-water budget. Irrigation demand, supply, and return flow are in part subject to head-dependent sources and sinks such as evapotranspiration from ground water and leakage between the conveyance system and the aquifer. Farm well discharge and farm net recharge are source/sink terms in the FMP1, which depend on transpiration uptake from ground water and other head dependent consumptive use components. For heads rising above the bottom of the root zone, the actual transpiration is taken to vary proportionally with the depth of the active root zone, which can be restricted by anoxia or wilting. Depths corresponding to anoxia- or wilting-related pressure heads within the root zone are found using analytical solutions of a vertical pseudo steady-state pressure- head distribution over the depth of the total root zone (Consumptive Use Concept 1). Alternatively, a simpler, conceptual model is available, which defines how consumptive use (CU) components vary with changing head (CU Concept 2). Subtracting the ground water and precipitation transpiration components from the total transpiration yields a transpiratory irrigation requirement for each cell. The total farm delivery requirement (TFDR) then is determined as cumulative transpiratory and evaporative irrigation requirements of all farm cells and increased sufficiently to compensate for inefficient use from irrigation with respect to plant consumption. The TFDR subsequently is satisfied with surface- and ground-water delivery, respectively constrained by allotments, water rights, or maximum capacities. Five economic and noneconomic drought response policies can be applied optionally, if the potential supply of surface water and ground water is insufficient to meet the crop demand: acreage-optimization with or without a water conservation pool, deficit irrigation with or without water-stacking, and zero policy.

Three-Dimensional Simulations of Oblique Asteroid Impacts into Water

NASA Astrophysics Data System (ADS)

Gisler, G. R.; Ferguson, J. M.; Heberling, T.; Plesko, C. S.; Weaver, R.

2016-12-01

Waves generated by impacts into oceans may represent the most significant danger from near-earth asteroids and comets. For impacts near populated shores, the crown splash and subsequent waves, accompanied by sediment lofting and high winds, could be more damaging than storm surges from the strongest hurricanes. For asteroids less than 500 m in diameter that impact into deep water far from shores, the waves produced will be detectable over large distances, but probably not significantly dangerous. We present new three-dimensional simulations of oblique impacts into deep water, with trajectory angles ranging from 20 degrees to 60 degrees (where 90 degrees is vertical). These simulations are performed with the Los Alamos Rage hydrocode, and include atmospheric effects including ablation and airbursts. These oblique impact simulations are specifically performed in order to help determine whether there are additional dangers from the obliquity of impact not covered by previous two-dimensional studies. Water surface elevation profiles, surface pressures, and depth-averaged mass fluxes within the water are prepared for use in propagation studies.

GSFLOW - Coupled Ground-Water and Surface-Water Flow Model Based on the Integration of the Precipitation-Runoff Modeling System (PRMS) and the Modular Ground-Water Flow Model (MODFLOW-2005)

USGS Publications Warehouse

Markstrom, Steven L.; Niswonger, Richard G.; Regan, R. Steven; Prudic, David E.; Barlow, Paul M.

2008-01-01

The need to assess the effects of variability in climate, biota, geology, and human activities on water availability and flow requires the development of models that couple two or more components of the hydrologic cycle. An integrated hydrologic model called GSFLOW (Ground-water and Surface-water FLOW) was developed to simulate coupled ground-water and surface-water resources. The new model is based on the integration of the U.S. Geological Survey Precipitation-Runoff Modeling System (PRMS) and the U.S. Geological Survey Modular Ground-Water Flow Model (MODFLOW). Additional model components were developed, and existing components were modified, to facilitate integration of the models. Methods were developed to route flow among the PRMS Hydrologic Response Units (HRUs) and between the HRUs and the MODFLOW finite-difference cells. This report describes the organization, concepts, design, and mathematical formulation of all GSFLOW model components. An important aspect of the integrated model design is its ability to conserve water mass and to provide comprehensive water budgets for a location of interest. This report includes descriptions of how water budgets are calculated for the integrated model and for individual model components. GSFLOW provides a robust modeling system for simulating flow through the hydrologic cycle, while allowing for future enhancements to incorporate other simulation techniques.

Effective use of surface-water management to control saltwater intrusion

NASA Astrophysics Data System (ADS)

Hughes, J. D.; White, J.

2012-12-01

The Biscayne aquifer in southeast Florida is susceptible to saltwater intrusion and inundation from rising sea-level as a result of high groundwater withdrawal rates and low topographic relief. Groundwater levels in the Biscayne aquifer are managed by an extensive canal system that is designed to control flooding, supply recharge to municipal well fields, and control saltwater intrusion. We present results from an integrated surface-water/groundwater model of a portion of the Biscayne aquifer to evaluate the ability of the existing managed surface-water control network to control saltwater intrusion. Surface-water stage and flow are simulated using a hydrodynamic model that solves the diffusive-wave approximation of the depth-integrated shallow surface-water equations. Variable-density groundwater flow and fluid density are solved using the Oberbeck--Boussinesq approximation of the three-dimensional variable-density groundwater flow equation and a sharp interface approximation, respectively. The surface-water and variable-density groundwater domains are implicitly coupled during each Picard iteration. The Biscayne aquifer is discretized into a multi-layer model having a 500-m square horizontal grid spacing. All primary and secondary surface-water features in the active model domain are discretized into segments using the 500-m square horizontal grid. A 15-year period of time is simulated and the model includes 66 operable surface-water control structures, 127 municipal production wells, and spatially-distributed daily internal and external hydrologic stresses. Numerical results indicate that the existing surface-water system can be effectively used in many locations to control saltwater intrusion in the Biscayne aquifer resulting from increases in groundwater withdrawals or sea-level rise expected to occur over the next 25 years. In other locations, numerical results indicate surface-water control structures and/or operations may need to be modified to control saltwater intrusion.

Mercedes-Benz water molecules near hydrophobic wall: integral equation theories vs Monte Carlo simulations.

PubMed

Urbic, T; Holovko, M F

2011-10-07

Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes-Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied. © 2011 American Institute of Physics

Two-dimensional streamflow simulations of the Jordan River, Midvale and West Jordan, Utah

USGS Publications Warehouse

Kenney, Terry A.; Freeman, Michael L.

2011-01-01

The Jordan River in Midvale and West Jordan, Utah, flows adjacent to two U.S. Environmental Protection Agency Superfund sites: Midvale Slag and Sharon Steel. At both sites, geotechnical caps extend to the east bank of the river. The final remediation tasks for these sites included the replacement of a historic sheet-pile dam and the stabilization of the river banks adjacent to the Superfund sites. To assist with these tasks, two hydraulic modeling codes contained in the U.S. Geological Survey (USGS) Multi-Dimensional Surface-Water Modeling System (MD_SWMS), System for Transport and River Modeling (SToRM) and Flow and Sediment Transport and Morphological Evolution of Channels (FaSTMECH), were used to provide predicted water-surface elevations, velocities, and boundary shear-stress values throughout the study reach of the Jordan River. A SToRM model of a 0.7 mile subreach containing the sheet-pile dam was used to compare water-surface elevations and velocities associated with the sheet-pile dam and a proposed replacement structure. Maps showing water-surface elevation and velocity differences computed from simulations of the historic sheet-pile dam and the proposed replacement structure topographies for streamflows of 500 and 1,000 cubic feet per second (ft3/s) were created. These difference maps indicated that the velocities associated with the proposed replacement structure topographies were less than or equal to those associated with the historic sheet-pile dam. Similarly, water-surface elevations associated with the proposed replacement structure topographies were all either greater than or equal to water-surface elevations associated with the sheet-pile dam. A FaSTMECH model was developed for the 2.5-mile study reach to aid engineers in bank stabilization designs. Predicted water-surface elevations, velocities and shear-stress values were mapped on an aerial photograph of the study reach to place these parameters in a spatial context. Profile plots of predicted cross-stream average water-surface elevations and cross-stream maximum and average velocities showed how these parameters change along the study reach for two simulated discharges of 1,040 ft3/s and 2,790 ft3/s. The profile plots for the simulated streamflow of 1,040 ft3/s show that the highest velocities are associated with the constructed sheet-pile replacement structure. Results for the simulated streamflow of 2,790 ft3/s indicate that the geometry of the 7800 South Bridge causes more backwater and higher velocities than the constructed sheet-pile replacement structure.

Numerical Simulations of Martian Fog Formation in the Low Latitudes

NASA Astrophysics Data System (ADS)

Inada, A.

2002-09-01

The formation of Martian surface fog is simulated by a one-dimensional model including the micro-physical processes of heterogeneous nucleation, condensation, and sublimation. The model includes diurnal cycle of water vapor in the 1 km surface layer which is spatially resolved. The results show that the column density of water ice in fog strongly depends on the water vapor density near the surface. If the mixing ratio of water vapor is 300 ppm near the surface, the simulations show that a thin fog layer appears with a maximum column density of 0.145 precipitable microns. If the mixing ratio is 600 ppm, the value measured by the Mars Pathfinder, the column density of water ice reaches 0.75 precipitable microns. It is also found that if the boundary layer is strongly turbulent the total amount of ice formed is small, since the ice particles are transported to the unsaturated higher atmospheric layers and sublimate there. Fog particles, which are large enough to precipitate to the lower atmosphere play a significant role in determining the altitude distribution of water vapor. It is noteworthy that the size distribution of all of the aerosols has two peaks once fog appears. This is because nucleation on large dust particles is so much faster than on the small ones, that the small dust particles are hardly coated by ice. The simulations assume an initial dust distribution with effective radius of 1.6 microns. Once fog forms this peak remains and is populated with particles with little water ice. A secondary peak is formed at about 10 microns corresponding to particles which are mostly water ice. This research was carried out under the partial support of JSPS Postdoctoral Fellowships for Research Abroad.

Ab initio study on the dynamics of furfural at the liquid-solid interfaces

NASA Astrophysics Data System (ADS)

Dang, Hongli; Xue, Wenhua; Shields, Darwin; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

2013-03-01

Catalytic biomass conversion sometimes occurs at the liquid-solid interfaces. We report ab initio molecular dynamics simulations at finite temperatures for the catalytic reactions involving furfural at the water-Pd and water-Cu interfaces. We found that, during the dynamic process, the furan ring of furfural prefers to be parallel to the Pd surface and the aldehyde group tends to be away from the Pd surface. On the other hand, at the water-Cu(111) interface, furfural prefers to be tilted to the Cu surface while the aldehyde group is bonded to the surface. In both cases, interaction of liquid water and furfural is identified. The difference of dynamic process of furfural at the two interfaces suggests different catalytic reaction mechanisms for the conversion of furfural, consistent with the experimental investigations. Supported by DOE (DE-SC0004600). Simulations and calculations were performed on XSED's and NERSC's supercomputers

Aggregation behaviors of PEO-PPO-ph-PPO-PEO and PPO-PEO-ph-PEO-PPO at an air/water interface: experimental study and molecular dynamics simulation.

PubMed

Gong, Houjian; Xu, Guiying; Liu, Teng; Xu, Long; Zhai, Xueru; Zhang, Jian; Lv, Xin

2012-09-25

The block polyethers PEO-PPO-ph-PPO-PEO (BPE) and PPO-PEO-ph-PEO-PPO (BEP) are synthesized by anionic polymerization using bisphenol A as initiator. Compared with Pluronic P123, the aggregation behaviors of BPE and BEP at an air/water interface are investigated by the surface tension and dilational viscoelasticity. The molecular construction can influence the efficiency and effectiveness of block polyethers in decreasing surface tension. BPE has the most efficient ability to decrease surface tension of water among the three block polyethers. The maximum surface excess concentration (Γ(max)) of BPE is larger than that of BEP or P123. Moreover, the dilational modulus of BPE is almost the same as that of P123, but much larger than that of BEP. The molecular dynamics simulation provides the conformational variations of block polyethers at the air/water interface.

Simulated ground-water flow and sources of water in the Killbuck Creek Valley near Wooster, Wayne County, Ohio

USGS Publications Warehouse

Breen, K.J.; Kontis, A.L.; Rowe, G.L.; Haefner, R.J.

1995-01-01

The stratified-drift aquifer in the 3,000-ft (feet)-wide and 100-ft-deep buried valley of Killbuck Creek near Wooster in northeastern Ohio was studied. The stratified drift with adjacent sandstone and shale bedrock produce a system of ground-water flow representative of the western part of the glaciated north-eastern United States. The stratified-drift aquifer is an excellent source of water for municipal and industrial wells. The aquifer is recharged locally by water from precipitation on the valley floor and uplands, by infiltration from streams, and by lateral flow to the valley from the uplands. As a result, the aquifer is vulnerable to surface or subsurface spills of contaminants in the valley or the adjacent uplands. Quality of water in the stratified drift is affected by influx of water from bedrock lateral to or beneath the valley. This influx is controlled, in part, by the pumping stress placed on the stratified-drift aquifer. Hydrogeologic and aqueous-geochemical data were analyzed to establish the framework necessary for stead-state and transient simulations of ground-water flow in stratified drift and bedrock with a three-layer ground-water-flow model. A new model routine, the Variable-Recharge procedure, was developed to simulate areal recharge and the contribution of the uplands to the drift system. This procedure allows for water applied to land surface to infiltrate or to be rejected. Rejected recharge and ground water discharged when the water table is at land surface form surface runoff-this excess upland water can be redirected as runoff to other parts of the model. Infiltration of streamwater, areal recharge to uplands and valley, and lateral subsurface flow from the uplands to the valley are sources of water to the stratufued0druft aquifer. Water is removed from the stratified-drift aquifer at Wooster primarily by production wells pumping at a rate of approximately 8.5 ft3/s (cubic feet per second). The ground-water budget resulting from two types of simulations of ground-water flow in this study indicates the primary sources of water to the wells are recharge at or near land surface and lateral subsurface flow from the shale and sandstone bedrock. Components of recharge at land surface include induced infiltration from streams, precipitation on the valley floor, and infiltration of unchanneled upland runoff that reaches the valley floor. The steady-state simulation was designed to represent conditions during the fall of 1984. The transient simulation was designed to represent an 11-day snowmelt event, 23 February to 5 March 1985, that caused water levels to rise significantly throughout the valley. Areal recharge to the valley and flow from the uplands to the valley were determined through the Variable-Recharge procedure. The total steady-state recharge to the valley was 12.5 ft3/s. Upland sources, areal valley recharge, and induced infiltration from Killnuck Creek accounted for 63, 23, and 8 percent, respectively, of the valley recharge. An analysis of the simulated vertical flow to the buried stratified drift through surficial slit, clay, and fine sand indicates that about 75 percent of the total recharge to the buried deposits is the sum of areally extensive, relatively small flows less than about 0.01 ft? /s per model node), whereas about 25 percent of the recharge results from a really restricted, relatively large flows (greater than about 0.01 ft? /s per model node). The large-magnitude flows are located primarily beneath Clear and Little Killbuck Creeks where seepage provides abundant recharge and the surficial sediments grade into coarser alluvial-fan deposits. Chemical and isotopic studies of ground water and streamwater combined with measurements of stream infiltration provide independent support for the conclusions derived from computer simulation of ground-water flow. In addition, the chemical and isotopic studies helped quantity the rate and pathways of infiltrating water from

The Impacts of Miyun Reservoirs on Local Climate: A Modeling Study Using WRF-Lake Model

NASA Astrophysics Data System (ADS)

Wang, F.; Xing, Y.; Sun, T.; Ni, G.

2016-12-01

Large reservoirs, where a great volume of water is stored for various purposes (e.g. hydropower generation, irrigation, transportation, recreation, etc.), play a key role in regional hydrological cycles as well as in modulating the local climate. In particular, to understand the impacts of reservoirs on local climate, numeric simulations are widely conducted using different weather prediction (NWP) models. However, some of these NWP models treat reservoirs as water surfaces with prescribed surface temperatures and thus the hydrothermal dynamics within water bodies are missing. In this study, we use the Weather Research Forecasting (WRF) model coupled with a lake module, which is equipped with the ability to simulate full thermal dynamics of water, to examine the impacts of Miyun Reservoir, the largest reservoir in Beijing, on the local climate. Simulations are conducted from July 1 to August 1, 2010 in a one-way nesting mode of three spatial resolutions (i.e., 9 km, 3 km and 1 km). Comparison between the simulation results and observations shows a general agreement and demonstrates the ability of WRF-Lake in simulating the summertime climate in the study area. The simulation results indicate the Miyun Reservoir significantly reduces daytime air temperature at 2 m above the water surface and its surroundings by a maximum of 4 K as compared with the case without a reservoir, and such impacts diminish at a distance of 90 km from the reservoir center (a decrease of 0.2 K). At night, a maximum increase of 1.4 K is simulated for the air temperature above the reservoir, but the influencing area is very limited. The reservoir also increases the local air specific humidity by 0.0025 kg kg-1. In addition to near surface meteorology, surface energy balance is remarkably changed as compared to the case without a reservoir: a daytime decrease of 100 W m-2 and a nighttime increase of 15 W m-2are simulated for the sensible heat flux. It is noteworthy that the latent heat flux decreases in the daytime and slightly increases at night. It should also be noted that the influencing area is strongly dependent on the wind direction. This study provides a better understanding of the water-atmosphere interactions by reservoirs and their impacts on local climate.

Influence of Decontaminating Agents and Swipe Materials on Laboratory Simulated Working Surfaces Wet Spilled with Sodium Pertechnetate

PubMed Central

Akchata, Suman; Lavanya, K; Shivanand, Bhushan

2017-01-01

Context: Decontamination of various working surfaces with sodium pertechnetate minor spillage is essential for maintaining good radiation safety practices as well as for regulatory compliance. Aim: To observe the influences of decontaminating agents and swipe materials on different type of surfaces used in nuclear medicine laboratory work area wet spilled with 99m-technetium (99mTc) sodium pertechnetate. Settings and Design: Lab-simulated working surface materials. Experimental study design. Materials and Methods: Direct decontamination method on dust-free lab simulated new working surfaces [stainless steel, polyvinyl chloride (PVC), Perspex, resin] using four decontaminating agents [tap water, soap water (SW), Radiacwash, and spirit] with four different swipe material [cotton, tissue paper (TP), Whatman paper (WP), adsorbent sheet (AS)] was taken 10 samples (n = 10) for each group. Statistical Analysis: Parametric test two-way analysis of variance is used with significance level of 0.005, was used to evaluate statistical differences between different group of decontaminating agent and swipe material, and the results are expressed in mean ± SD. Results: Decontamination factor is calculated after five cleaning for each group. A total of 160 samples result calculated using four decontaminating agent (tap water, SW, Radiacwash, and spirit), four swipe material (cotton, TP, WP, and AS) for commonly used surface (stainless steel, PVC, Perspex, resin) using direct method by 10 samples (n = 10) for each group. Conclusions: Tap water is the best decontaminating agent compared with SW, Radiac wash and spirit for the laboratory simulated stainless steel, PVC, and Perspex surface material, whereas in case of resin surface material, SW decontaminating agent is showing better effectiveness. Cotton is the best swipe material compared to WP-1, AS and TP for the stainless steel, PVC, Perspex, and resin laboratory simulated surface materials. Perspex and stainless steel are the most suitable and recommended laboratory surface material compared to PVC and resin in nuclear medicine. Radiacwash may show better result for 99mTc labelled product and other radionuclide contamination on the laboratory working surface area. PMID:28680198

Computational studies of atmospherically-relevant chemical reactions in water clusters and on liquid water and ice surfaces.

PubMed

Gerber, R Benny; Varner, Mychel E; Hammerich, Audrey D; Riikonen, Sampsa; Murdachaew, Garold; Shemesh, Dorit; Finlayson-Pitts, Barbara J

2015-02-17

CONSPECTUS: Reactions on water and ice surfaces and in other aqueous media are ubiquitous in the atmosphere, but the microscopic mechanisms of most of these processes are as yet unknown. This Account examines recent progress in atomistic simulations of such reactions and the insights provided into mechanisms and interpretation of experiments. Illustrative examples are discussed. The main computational approaches employed are classical trajectory simulations using interaction potentials derived from quantum chemical methods. This comprises both ab initio molecular dynamics (AIMD) and semiempirical molecular dynamics (SEMD), the latter referring to semiempirical quantum chemical methods. Presented examples are as follows: (i) Reaction of the (NO(+))(NO3(-)) ion pair with a water cluster to produce the atmospherically important HONO and HNO3. The simulations show that a cluster with four water molecules describes the reaction. This provides a hydrogen-bonding network supporting the transition state. The reaction is triggered by thermal structural fluctuations, and ultrafast changes in atomic partial charges play a key role. This is an example where a reaction in a small cluster can provide a model for a corresponding bulk process. The results support the proposed mechanism for production of HONO by hydrolysis of NO2 (N2O4). (ii) The reactions of gaseous HCl with N2O4 and N2O5 on liquid water surfaces. Ionization of HCl at the water/air interface is followed by nucleophilic attack of Cl(-) on N2O4 or N2O5. Both reactions proceed by an SN2 mechanism. The products are ClNO and ClNO2, precursors of atmospheric atomic chlorine. Because this mechanism cannot result from a cluster too small for HCl ionization, an extended water film model was simulated. The results explain ClNO formation experiments. Predicted ClNO2 formation is less efficient. (iii) Ionization of acids at ice surfaces. No ionization is found on ideal crystalline surfaces, but the process is efficient on isolated defects where it involves formation of H3O(+)-acid anion contact ion pairs. This behavior is found in simulations of a model of the ice quasi-liquid layer corresponding to large defect concentrations in crystalline ice. The results are in accord with experiments. (iv) Ionization of acids on wet quartz. A monolayer of water on hydroxylated silica is ordered even at room temperature, but the surface lattice constant differs significantly from that of crystalline ice. The ionization processes of HCl and H2SO4 are of high yield and occur in a few picoseconds. The results are in accord with experimental spectroscopy. (v) Photochemical reactions on water and ice. These simulations require excited state quantum chemical methods. The electronic absorption spectrum of methyl hydroperoxide adsorbed on a large ice cluster is strongly blue-shifted relative to the isolated molecule. The measured and calculated adsorption band low-frequency tails are in agreement. A simple model of photodynamics assumes prompt electronic relaxation of the excited peroxide due to the ice surface. SEMD simulations support this, with the important finding that the photochemistry takes place mainly on the ground state. In conclusion, dynamics simulations using quantum chemical potentials are a useful tool in atmospheric chemistry of water media, capable of comparison with experiment.

A method for simulating transient ground-water recharge in deep water-table settings in central Florida by using a simple water-balance/transfer-function model

USGS Publications Warehouse

O'Reilly, Andrew M.

2004-01-01

A relatively simple method is needed that provides estimates of transient ground-water recharge in deep water-table settings that can be incorporated into other hydrologic models. Deep water-table settings are areas where the water table is below the reach of plant roots and virtually all water that is not lost to surface runoff, evaporation at land surface, or evapotranspiration in the root zone eventually becomes ground-water recharge. Areas in central Florida with a deep water table generally are high recharge areas; consequently, simulation of recharge in these areas is of particular interest to water-resource managers. Yet the complexities of meteorological variations and unsaturated flow processes make it difficult to estimate short-term recharge rates, thereby confounding calibration and predictive use of transient hydrologic models. A simple water-balance/transfer-function (WBTF) model was developed for simulating transient ground-water recharge in deep water-table settings. The WBTF model represents a one-dimensional column from the top of the vegetative canopy to the water table and consists of two components: (1) a water-balance module that simulates the water storage capacity of the vegetative canopy and root zone; and (2) a transfer-function module that simulates the traveltime of water as it percolates from the bottom of the root zone to the water table. Data requirements include two time series for the period of interest?precipitation (or precipitation minus surface runoff, if surface runoff is not negligible) and evapotranspiration?and values for five parameters that represent water storage capacity or soil-drainage characteristics. A limiting assumption of the WBTF model is that the percolation of water below the root zone is a linear process. That is, percolating water is assumed to have the same traveltime characteristics, experiencing the same delay and attenuation, as it moves through the unsaturated zone. This assumption is more accurate if the moisture content, and consequently the unsaturated hydraulic conductivity, below the root zone does not vary substantially with time. Results of the WBTF model were compared to those of the U.S. Geological Survey variably saturated flow model, VS2DT, and to field-based estimates of recharge to demonstrate the applicability of the WBTF model for a range of conditions relevant to deep water-table settings in central Florida. The WBTF model reproduced independently obtained estimates of recharge reasonably well for different soil types and water-table depths.

Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers.

PubMed

Cox, Stephen J; Kathmann, Shawn M; Slater, Ben; Michaelides, Angelos

2015-05-14

Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice nucleation exists, which coincides with that found previously for a face centered cubic (111) surface. We further investigate the role that the layering of interfacial water plays in heterogeneous ice nucleation and demonstrate that the extent of layering is not a good indicator of ice nucleating ability for all surfaces. Our results suggest that to be an efficient ice nucleating agent, a surface should not bind water too strongly if it is able to accommodate high coverages of water.

Molecular insight into nanoscale water films dewetting on modified silica surfaces.

PubMed

Zhang, Jun; Li, Wen; Yan, Youguo; Wang, Yefei; Liu, Bing; Shen, Yue; Chen, Haixiang; Liu, Liang

2015-01-07

In this work, molecular dynamics simulations are adopted to investigate the microscopic dewetting mechanism of nanoscale water films on methylated silica surfaces. The simulation results show that the dewetting process is divided into two stages: the appearance of dry patches and the quick contraction of the water film. First, the appearance of dry patches is due to the fluctuation in the film thickness originating from capillary wave instability. Second, for the fast contraction of water film, the unsaturated electrostatic and hydrogen bond interactions among water molecules are the driving forces, which induce the quick contraction of the water film. Finally, the effect of film thickness on water films dewetting is studied. Research results suggest that upon increasing the water film thickness from 6 to 8 Å, the final dewetting patterns experience separate droplets and striation-shaped structures, respectively. But upon further increasing the water film thickness, the water film is stable and there are no dry patches. The microscopic dewetting behaviors of water films on methylated silica surfaces discussed here are helpful in understanding many phenomena in scientific and industrial processes better.

Effects of Solid Fraction on Droplet Wetting and Vapor Condensation: A Molecular Dynamic Simulation Study.

PubMed

Gao, Shan; Liao, Quanwen; Liu, Wei; Liu, Zhichun

2017-10-31

Recently, numerous studies focused on the wetting process of droplets on various surfaces at a microscale level. However, there are a limited number of studies about the mechanism of condensation on patterned surfaces. The present study performed the dynamic wetting behavior of water droplets and condensation process of water molecules on substrates with different pillar structure parameters, through molecular dynamic simulation. The dynamic wetting results indicated that droplets exhibit Cassie state, PW state, and Wenzel state successively on textured surfaces with decreasing solid fraction. The droplets possess a higher static contact angle and a smaller spreading exponent on textured surfaces than those on smooth surfaces. The condensation processes, including the formation, growth, and coalescence of a nanodroplet, are simulated and quantitatively recorded, which are difficult to be observed by experiments. In addition, a wetting transition and a dewetting transition were observed and analyzed in condensation on textured surfaces. Combining these simulation results with previous theoretical and experimental studies will guide us to understand the hypostasis and mechanism of the condensation more clearly.

Hybrid Eulerian and Lagrangian Simulation of Steep and Breaking Waves and Surface Fluxes in High Winds

DTIC Science & Technology

2012-09-30

Lagrangian methods for free - surface turbulence and wave simulation . In the far field, coupled wind and wave simulations are used to obtain wind...to conserve the mass precisely. When the wave breaks, the flow at the free surface may become very violent, air and water may be highly mixed...fluids free - surface flows that can be used to study the fundamental physics of wave breaking. The research will improve the understanding of air-sea

Evaluation of Water Quality Change of Brackish Lake in Snowy Cold Regions Accompanying Climate Change

NASA Astrophysics Data System (ADS)

Kudo, K.; Hasegawa, H.; Nakatsugawa, M.

2017-12-01

This study addresses evaluation of water quality change of brackish lake based on the estimation of hydrological quantities resulting from long-term hydrologic process accompanying climate change. For brackish lakes, such as Lake Abashiri in Eastern Hokkaido, there are concerns about water quality deterioration due to increases in water temperature and salinity. For estimating some hydrological quantities in the Abashiri River basin, including Lake Abashiri, we propose the following methods: 1) MRI-NHRCM20, a regional climate model based on the Representative Concentration Pathways adopted by IPCC AR5, 2) generalized extreme value distribution for correcting bias, 3) kriging adopted variogram for downscaling and 4) Long term Hydrologic Assessment model considering Snow process (LoHAS). In addition, we calculate the discharge from Abashiri River into Lake Abashiri by using estimated hydrological quantities and a tank model, and simulate impacts on water quality of Lake Abashiri due to climate change by setting necessary conditions, including the initial conditions of water temperature and water quality, the pollution load from the inflow rivers, the duration of ice cover and salt pale boundary. The result of the simulation of water quality indicates that climate change is expected to raise the water temperature of the lake surface by approximately 4°C and increase salinity of surface of the lake by approximately 4psu, also if salt pale boundary in the lake raises by approximately 2-m, the concentration of COD, T-N and T-P in the bottom of the lake might increase. The processes leading to these results are likely to be as follows: increased river water flows in along salt pale boundary in lake, causing dynamic flow of surface water; saline bottom water is entrained upward, where it mixes with surface water; and the shear force acting at salt pale boundary helps to increase the supply of salts from bottom saline water to the surface water. In the future, we will conduct similar simulations for a larger area that includes the mouth of Abashiri River. The accuracy of flow field simulation for Lake Abashiri will increase when calculations incorporate the effects of climate change on tide level, water temperature and salinity at the river mouth.

Hydrodynamic modelling of the influence of stormwater and combined sewer overflows on receiving water quality: Benzo(a)pyrene and copper risks to recreational water.

PubMed

Björklund, Karin; Bondelind, Mia; Karlsson, Anna; Karlsson, Dick; Sokolova, Ekaterina

2018-02-01

The risk from chemical substances in surface waters is often increased during wet weather, due to surface runoff, combined sewer overflows (CSOs) and erosion of contaminated land. There are strong incentives to improve the quality of surface waters affected by human activities, not only from ecotoxicity and ecosystem health perspectives, but also for drinking water and recreational purposes. The aim of this study is to investigate the influence of urban stormwater discharges and CSOs on receiving water in the context of chemical health risks and recreational water quality. Transport of copper (Cu) and benzo[a]pyrene (BaP) in the Göta River (Sweden) was simulated using a hydrodynamic model. Within the 16 km modelled section, 35 CSO and 16 urban stormwater point discharges, as well as the effluent from a major wastewater treatment plant, were included. Pollutant concentrations in the river were simulated for two rain events and investigated at 13 suggested bathing sites. The simulations indicate that water quality guideline values for Cu are exceeded at several sites, and that stormwater discharges generally give rise to higher Cu and BaP concentrations than CSOs. Due to the location of point discharges and the river current inhibiting lateral mixing, the north shore of the river is better suited for bathing. Peak concentrations have a short duration; increased concentrations of the pollutants may however be present for several days after a rain event. Monitoring of river water quality indicates that simulated Cu and BaP concentrations are in the same order of magnitude as measured concentrations. It is concluded that hydrodynamic modelling is a useful tool for identifying suitable bathing sites in urban surface waters and areas of concern where mitigation measures should be implemented to improve water quality. Copyright © 2017 Elsevier Ltd. All rights reserved.

Description and field analysis of a coupled ground-water/surface-water flow model (MODFLOW/BRANCH) with modifications for structures and wetlands in southern Dade County, Florida

USGS Publications Warehouse

Swain, E.D.; Howie, Barbara; Dixon, Joann

1996-01-01

A coupled surface-water model (BRANCH) and ground-water model (MODFLOW) model were tested to simulate the interacting wetlands/surface-water/ ground-water system of southern Dade County. Several options created for the MODFLOW ground- ground-water model were used in representing this field situation. The primary option is the MODBRANCH interfacing software, which allows leakage to be accounted for between the MODFLOW ground-water model and the BRANCH dynamic model for simulation of flow in an interconnected network of open channels. A modification to an existing software routine, which is referred to as BCF2, allows cells in MODFLOW to rewet when dry--a requirement in representing the seasonal wetlands in Dade County. A companion to BCF2 is the modified evapotranspiration routine EVT2. The EVT2 routine changes the cells where evapotranspiration occurs, depending on which cells are wet. The Streamlink package represents direct connections between the canals and wetlands at locations where canals open directly into overland flow. Within the BRANCH model, the capability to represent the numerous hydraulic structures, gated spillways, gated culverts, and pumps was added. The application of these modifications to model surface-water/ground-water interactions in southern Dade County demonstrated the usefulness of the coupled MODFLOW/BRANCH model. Ground-water and surface-water flows are both simulated with dynamic models. Flow exchange between models, intermittent wetting and drying, evapotranspiration, and hydraulic structure operations are all represented appropriately. Comparison was made with a simulation using the RIV1 package instead of MODBRANCH to represent the canals. RIV1 represents the canals by user-defined stages, and computes leakage to the aquifer. Greater accuracy in reproducing measured ground- water heads was achieved with MODBRANCH, which also computes dynamic flow conditions in the canals, unlike RIV1. The surface-water integrated flow and transport two-dimensional model (SWIFT2D) was also applied to the southeastern coastal wetlands for comparison with the wetlands flow approximation made in MODFLOW. MODFLOW simulates the wetlands as a highly conductive upper layer of the aquifer, whereas SWIFT2D solves the hydrodynamic equations. Comparison in this limited test demonstrated no specific advantage for either method of representation. However, much additional testing on a wider variety of geometric and hydraulic situations, such as in areas with greater tidal or other dynamic forcing effects, is needed to make definite conclusions. A submodel of the existing southern Dade County model schematization was used to examine water-delivery alternatives proposed by the U.S. Army Corps of Engineers. For this application, the coupled MODFLOW/BRANCH model was used as a design tool. A new canal and several pumps to be tested to maintain lower water levels in a residential area (while water levels in the Everglades are raised) were added to the model schematization. The pumps were assumed to have infinite supply capacity in the model so that their maximum pumping rates during the simulation could be used to determine pump sizes.

On the influence of the intermolecular potential on the wetting properties of water on silica surfaces

NASA Astrophysics Data System (ADS)

Pafong, E.; Geske, J.; Drossel, B.

2016-09-01

We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the standard BródkA and Zerda (BZ) model and the Gulmen and Thompson (GT) model. We perform an in-depth analysis of the influence of the choice of the potential on the arrangement of the water molecules in partially filled pores and on top of silica slabs. We find that at moderate pore filling ratios, the GT silica surface is completely wetted by water molecules, which agrees well with experimental findings, while the commonly used BZ surface is less hydrophilic and is only partially wetted. We interpret our simulation results using an analytical calculation of the phase diagram of water in partially filled pores. Moreover, an evaluation of the contact angle of the water droplet on top of the silica slab reveals that the interaction becomes more hydrophilic with increasing slab thickness and saturates around 2.5-3 nm, in agreement with the experimentally found value. Our analysis also shows that the hydroaffinity of the surface is mainly determined by the electrostatic interaction, but the van der Waals interaction nevertheless is strong enough that it can turn a hydrophobic surface into a hydrophilic surface.

Numerical simulation of mud erosion rate in sand-mud alternate layer and comparison with experiment

NASA Astrophysics Data System (ADS)

Yoshida, T.; Yamaguchi, T.; Oyama, H.; Sato, T.

2015-12-01

For gas production from methane hydrates in sand-mud alternate layers, depressurization method is expected as feasible. After methane hydrate is dissociated, gas and water flow in pore space. There is a concern about the erosion of mud surface and it may result in flow blockage that disturbs the gas production. As a part of a Japanese National hydrate research program (MH21, funded by METI), we developed a numerical simulation of water-induced mud erosion in pore-scale sand-mud domains to model such mud erosion. The size of which is of the order of 100 micro meter. Water flow is simulated using a lattice Boltzmann method (LBM) and mud surface is treated as solid boundary with arbitrary shape, which changes with time. Periodic boundary condition is adopted at the domain boundaries, except for the surface of mud layers and the upper side. Shear stress acting on the mud surface is calculated using a momentum-exchange method. Mud layer is eroded when the shear stress exceeds a threshold coined a critical shear stress. In this study, we compared the simulated mud erosion rate with experimental data acquired from an experiment using artificial sand-mud core. As a result, the simulated erosion rate agrees well with that of the experiment.

Computational Evaluation of Mg–Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene–Water Mixtures and Clay Mineral Nanopores

DOE Office of Scientific and Technical Information (OSTI.GOV)

Greathouse, Jeffery A.; Boyle, Timothy J.; Kemp, Richard A.

Molecular tracers that can be selectively placed underground and uniquely identified at the surface using simple on-site spectroscopic methods would significantly enhance subsurface fluid monitoring capabilities. To ensure their widespread utility, the solubility of these tracers must be easily tuned to oil- or water-wet conditions as well as reducing or eliminating their propensity to adsorb onto subsurface rock and/or mineral phases. In this work, molecular dynamics simulations were used to investigate the relative solubilities and mineral surface adsorption properties of three candidate tracer compounds comprising Mg–salen derivatives of varying degrees of hydrophilic character. Simulations in water–toluene liquid mixtures indicate thatmore » the partitioning of each Mg–salen compound relative to the interface is strongly influenced by the degree of hydrophobicity of the compound. Simulations of these complexes in fluid-filled mineral nanopores containing neutral (kaolinite) and negatively charged (montmorillonite) mineral surfaces reveal that adsorption tendencies depend upon a variety of parameters, including tracer chemical properties, mineral surface type, and solvent type (water or toluene). Simulation snapshots and averaged density profiles reveal insight into the solvation and adsorption mechanisms that control the partitioning of these complexes in mixed liquid phases and nanopore environments. As a result, this work demonstrates the utility of molecular simulation in the design and screening of molecular tracers for use in subsurface applications.« less

Computational Evaluation of Mg–Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene–Water Mixtures and Clay Mineral Nanopores

DOE PAGES

Greathouse, Jeffery A.; Boyle, Timothy J.; Kemp, Richard A.

2018-04-11

Molecular tracers that can be selectively placed underground and uniquely identified at the surface using simple on-site spectroscopic methods would significantly enhance subsurface fluid monitoring capabilities. To ensure their widespread utility, the solubility of these tracers must be easily tuned to oil- or water-wet conditions as well as reducing or eliminating their propensity to adsorb onto subsurface rock and/or mineral phases. In this work, molecular dynamics simulations were used to investigate the relative solubilities and mineral surface adsorption properties of three candidate tracer compounds comprising Mg–salen derivatives of varying degrees of hydrophilic character. Simulations in water–toluene liquid mixtures indicate thatmore » the partitioning of each Mg–salen compound relative to the interface is strongly influenced by the degree of hydrophobicity of the compound. Simulations of these complexes in fluid-filled mineral nanopores containing neutral (kaolinite) and negatively charged (montmorillonite) mineral surfaces reveal that adsorption tendencies depend upon a variety of parameters, including tracer chemical properties, mineral surface type, and solvent type (water or toluene). Simulation snapshots and averaged density profiles reveal insight into the solvation and adsorption mechanisms that control the partitioning of these complexes in mixed liquid phases and nanopore environments. As a result, this work demonstrates the utility of molecular simulation in the design and screening of molecular tracers for use in subsurface applications.« less

Analysis of water surface and flow distribution for the design flood at a proposed highway crossing of the Sabine River near Tatum, Texas

USGS Publications Warehouse

Gilbert, J.J.; Myers, D.R.

1989-01-01

The simulations of the proposed and alternate designs indicate a lateral component of the water-surface slope at the embankment. Redistribution of flow across the floodplain also is indicated in both simulations. Some of the differences in the response between the two designs are affected by geometric features of the floodplain other than the embankment-opening geometry.

Experimental study on soluble chemical transfer to surface runoff from soil.

PubMed

Tong, Juxiu; Yang, Jinzhong; Hu, Bill X; Sun, Huaiwei

2016-10-01

Prevention of chemical transfer from soil to surface runoff, under condition of irrigation and subsurface drainage, would improve surface water quality. In this paper, a series of laboratory experiments were conducted to assess the effects of various soil and hydraulic factors on chemical transfer from soil to surface runoff. The factors include maximum depth of ponding water on soil surface, initial volumetric water content of soil, depth of soil with low porosity, type or texture of soil and condition of drainage. In the experiments, two soils, sand and loam, mixed with different quantities of soluble KCl were filled in the sandboxes and prepared under different initial saturated conditions. Simulated rainfall induced surface runoff are operated in the soils, and various ponding water depths on soil surface are simulated. Flow rates and KCl concentration of surface runoff are measured during the experiments. The following conclusions are made from the study results: (1) KCl concentration in surface runoff water would decrease with the increase of the maximum depth of ponding water on soil surface; (2) KCl concentration in surface runoff water would increase with the increase of initial volumetric water content in the soil; (3) smaller depth of soil with less porosity or deeper depth of soil with larger porosity leads to less KCl transfer to surface runoff; (4) the soil with finer texture, such as loam, could keep more fertilizer in soil, which will result in more KCl concentration in surface runoff; and (5) good subsurface drainage condition will increase the infiltration and drainage rates during rainfall event and will decrease KCl concentration in surface runoff. Therefore, it is necessary to reuse drained fertile water effectively during rainfall, without polluting groundwater. These study results should be considered in agriculture management to reduce soluble chemical transfer from soil to surface runoff for reducing non-point sources pollution.

Hydration structure of the barite (001)–water interface: Comparison of x-ray reflectivity with molecular dynamics simulations

DOE PAGES

Bracco, Jacquelyn N.; Lee, Sang Soo; Stubbs, Joanne E.; ...

2017-05-11

The three-dimensional structure of the barite (001)-water interface was studied using in situ specular and non-specular X-ray reflectivity (XR). Displacements of the barium and sulfate ions in the surface of a barite crystal and the interfacial water structure were defined in the analyses. The largest relaxations (0.13 Å lateral and 0.08 Å vertical) were observed for the barium and sulfate ions in the topmost unit cell layer, which diminished rapidly with depth. The best fit structure identified four distinct adsorbed species, which in comparison with molecular dynamics (MD) simulations, reveals that they are associated with positions of adsorbed water, eachmore » of which coordinates one or two surface ions (either barium, sulfate, or both). These water molecules also adsorb in positions consistent with those of bariums and sulfates in the bulk crystal lattice. These results demonstrate the importance of combining high resolution XR with MD simulations to fully describe the atomic structure of the hydrated mineral surface. As a result, the agreement between the results indicates both the uniqueness of the structural model obtained from the XR analysis and the accuracy of the force field used in the simulations.« less

Hydration structure of the barite (001)–water interface: Comparison of x-ray reflectivity with molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bracco, Jacquelyn N.; Lee, Sang Soo; Stubbs, Joanne E.

The three-dimensional structure of the barite (001)-water interface was studied using in situ specular and non-specular X-ray reflectivity (XR). Displacements of the barium and sulfate ions in the surface of a barite crystal and the interfacial water structure were defined in the analyses. The largest relaxations (0.13 Å lateral and 0.08 Å vertical) were observed for the barium and sulfate ions in the topmost unit cell layer, which diminished rapidly with depth. The best fit structure identified four distinct adsorbed species, which in comparison with molecular dynamics (MD) simulations, reveals that they are associated with positions of adsorbed water, eachmore » of which coordinates one or two surface ions (either barium, sulfate, or both). These water molecules also adsorb in positions consistent with those of bariums and sulfates in the bulk crystal lattice. These results demonstrate the importance of combining high resolution XR with MD simulations to fully describe the atomic structure of the hydrated mineral surface. As a result, the agreement between the results indicates both the uniqueness of the structural model obtained from the XR analysis and the accuracy of the force field used in the simulations.« less

On the hydration of subnanometric antifouling organosilane adlayers: a molecular dynamics simulation.

PubMed

Sheikh, Sonia; Blaszykowski, Christophe; Nolan, Robert; Thompson, Damien; Thompson, Michael

2015-01-01

The connection between antifouling and surface hydration is a fascinating but daunting question to answer. Herein, we use molecular dynamics (MD) computer simulations to gain further insight into the role of surface functionalities in the molecular-level structuration of water (surface kosmotropicity)--within and atop subnanometric organosilane adlayers that were shown in previous experimental work to display varied antifouling behavior. Our simulations support the hypothesized intimate link between surface hydration and antifouling, in particular the importance of both internal and interfacial hydrophilicity and kosmotropicity. The antifouling mechanism is also discussed in terms of surface dehydration energy and water dynamicity (lability and mobility), notably the crucial requirement for clustered water molecules to remain tightly bound for extensive periods of time--i.e. exhibit slow exchange dynamics. A substrate effect on surface hydration, which would also participate in endowing antifouling adlayers with hydrogel-like characteristics, is also proposed. In contrast, the role of adlayer flexibility, if any, is assigned a secondary role in these ultrathin structures made of short building blocks. The conclusions from this work are well in line with those previously drawn in the literature. Copyright © 2014 Elsevier Inc. All rights reserved.

Modeling interactions of agriculture and groundwater nitrate contaminants: application of The STICS-Eau-Dyssée coupled models over the Seine River Basin

NASA Astrophysics Data System (ADS)

Tavakoly, A. A.; Habets, F.; Saleh, F.; Yang, Z. L.

2017-12-01

Human activities such as the cultivation of N-fixing crops, burning of fossil fuels, discharging of industrial and domestic effluents, and extensive usage of fertilizers have recently accelerated the nitrogen loading to watersheds worldwide. Increasing nitrate concentration in surface water and groundwater is a major concern in watersheds with extensive agricultural activities. Nutrient enrichment is one of the major environmental problems in the French coastal zone. To understand and predict interactions between agriculture, surface water and groundwater nitrate contaminants, this study presents a modeling framework that couples the agronomic STICS model with Eau-Dyssée, a distributed hydrologic modeling system to simulate groundwater-surface water interaction. The coupled system is implemented on the Seine River Basin with an area of 88,000 km2 to compute daily nitrate contaminants. Representing a sophisticated hydrosystem with several aquifers and including the megalopolis of Paris, the Seine River Basin is well-known as one of the most productive agricultural areas in France. The STICS-EauDyssée framework is evaluated for a long-term simulation covering 39 years (1971-2010). Model results show that the simulated nitrate highly depends on the inflow produced by surface and subsurface waters. Daily simulation shows that the model captures the seasonal variation of observations and that the overall long-term simulation of nitrate contaminant is satisfactory at the regional scale.

Simulation of climate-change effects on streamflow, lake water budgets, and stream temperature using GSFLOW and SNTEMP, Trout Lake Watershed, Wisconsin

USGS Publications Warehouse

Hunt, Randall J.; Walker, John F.; Selbig, William R.; Westenbroek, Stephen M.; Regan, R. Steve

2013-01-01

Although groundwater and surface water are considered a single resource, historically hydrologic simulations have not accounted for feedback loops between the groundwater system and other hydrologic processes. These feedbacks include timing and rates of evapotranspiration, surface runoff, soil-zone flow, and interactions with the groundwater system. Simulations that iteratively couple the surface-water and groundwater systems, however, are characterized by long run times and calibration challenges. In this study, calibrated, uncoupled transient surface-water and steady-state groundwater models were used to construct one coupled transient groundwater/surface-water model for the Trout Lake Watershed in north-central Wisconsin, USA. The computer code GSFLOW (Ground-water/Surface-water FLOW) was used to simulate the coupled hydrologic system; a surface-water model represented hydrologic processes in the atmosphere, at land surface, and within the soil-zone, and a groundwater-flow model represented the unsaturated zone, saturated zone, stream, and lake budgets. The coupled GSFLOW model was calibrated by using heads, streamflows, lake levels, actual evapotranspiration rates, solar radiation, and snowpack measurements collected during water years 1998–2007; calibration was performed by using advanced features present in the PEST parameter estimation software suite. Simulated streamflows from the calibrated GSFLOW model and other basin characteristics were used as input to the one-dimensional SNTEMP (Stream-Network TEMPerature) model to simulate daily stream temperature in selected tributaries in the watershed. The temperature model was calibrated to high-resolution stream temperature time-series data measured in 2002. The calibrated GSFLOW and SNTEMP models were then used to simulate effects of potential climate change for the period extending to the year 2100. An ensemble of climate models and emission scenarios was evaluated. Downscaled climate drivers for the period 2010–2100 showed increases in maximum and minimum temperature over the scenario period. Scenarios of future precipitation did not show a monotonic trend like temperature. Uncertainty in the climate drivers increased over time for both temperature and precipitation. Separate calibration of the uncoupled groundwater and surface-water models did not provide a representative initial parameter set for coupled model calibration. A sequentially linked calibration, in which the uncoupled models were linked by means of utility software, provided a starting parameter set suitable for coupled model calibration. Even with sequentially linked calibration, however, transmissivity of the lower part of the aquifer required further adjustment during coupled model calibration to attain reasonable parameter values for evaporation rates off a small seepage lake (a lake with no appreciable surface-water outlets) with a long history of study. The resulting coupled model was well calibrated to most types of observed time-series data used for calibration. Daily stream temperatures measured during 2002 were successfully simulated with SNTEMP; the model fit was acceptable for a range of groundwater inflow rates into the streams. Forecasts of potential climate change scenarios showed growing season length increasing by weeks, and both potential and actual evapotranspiration rates increasing appreciably, in response to increasing air temperature. Simulated actual evapotranspiration rates increased less than simulated potential evapotranspiration rates as a result of water limitation in the root zone during the summer high-evapotranspiration period. The hydrologic-system response to climate change was characterized by a reduction in the importance of the snow-melt pulse and an increase in the importance of fall and winter groundwater recharge. The less dynamic hydrologic regime is likely to result in drier soil conditions in rainfed wetlands and uplands, in contrast to less drying in groundwater-fed systems. Seepage lakes showed larger forecast stage declines related to climate change than did drainage lakes (lakes with outlet streams). Seepage lakes higher in the watershed (nearer to groundwater divides) had less groundwater inflow and thus had larger forecast declines in lake stage; however, ground-water inflow to seepage lakes in general tended to increase as a fraction of the lake budgets with lake-stage decline because inward hydraulic gradients increased. Drainage lakes were characterized by less simulated stage decline as reductions in outlet streamflow of set losses to other water flows. Net groundwater inflow tended to decrease in drainage lakes over the scenario period. Simulated stream temperatures increased appreciably with climate change. The estimated increase in annual average temperature ranged from approximately 1 to 2 degrees Celsius by 2100 in the stream characterized by a high groundwater inflow rate and 2 to 3 degrees Celsius in the stream with a lower rate. The climate drivers used for the climate-change scenarios had appreciable variation between the General Circulation Model and emission scenario selected; this uncertainty was reflected in hydrologic flow and temperature model results. Thus, as with all forecasts of this type, the results are best considered to approximate potential outcomes of climate change.

Land surface temperature measurements from EOS MODIS data

NASA Technical Reports Server (NTRS)

Wan, Zhengming

1994-01-01

A generalized split-window method for retrieving land-surface temperature (LST) from AVHRR and MODIS data has been developed. Accurate radiative transfer simulations show that the coefficients in the split-window algorithm for LST must depend on the viewing angle, if we are to achieve a LST accuracy of about 1 K for the whole scan swath range (+/-55.4 deg and +/-55 deg from nadir for AVHRR and MODIS, respectively) and for the ranges of surface temperature and atmospheric conditions over land, which are much wider than those over oceans. We obtain these coefficients from regression analysis of radiative transfer simulations, and we analyze sensitivity and error by using results from systematic radiative transfer simulations over wide ranges of surface temperatures and emissivities, and atmospheric water vapor abundance and temperatures. Simulations indicated that as atmospheric column water vapor increases and viewing angle is larger than 45 deg it is necessary to optimize the split-window method by separating the ranges of the atmospheric column water vapor and lower boundary temperature, and the surface temperature into tractable sub-ranges. The atmospheric lower boundary temperature and (vertical) column water vapor values retrieved from HIRS/2 or MODIS atmospheric sounding channels can be used to determine the range where the optimum coefficients of the split-window method are given. This new LST algorithm not only retrieves LST more accurately but also is less sensitive than viewing-angle independent LST algorithms to the uncertainty in the band emissivities of the land-surface in the split-window and to the instrument noise.

Modeling the Impact of Soil and Water Conservation on Surface and Ground Water Based on the SCS and Visual Modflow

PubMed Central

Wang, Hong; Gao, Jian-en; Zhang, Shao-long; Zhang, Meng-jie; Li, Xing-hua

2013-01-01

Soil and water conservation measures can impact hydrological cycle, but quantitative analysis of this impact is still difficult in a watershed scale. To assess the effect quantitatively, a three-dimensional finite-difference groundwater flow model (MODFLOW) with a surface runoff model–the Soil Conservation Service (SCS) were calibrated and applied based on the artificial rainfall experiments. Then, three soil and water conservation scenarios were simulated on the sand-box model to assess the effect of bare slope changing to grass land and straw mulching on water volume, hydraulic head, runoff process of groundwater and surface water. Under the 120 mm rainfall, 60 mm/h rainfall intensity, 5 m2 area, 3° slope conditions, the comparative results indicated that the trend was decrease in surface runoff and increase in subsurface runoff coincided with the land-use converted from bare slope to grass land and straw mulching. The simulated mean surface runoff modulus was 3.64×10−2 m3/m2/h in the bare slope scenario, while the observed values were 1.54×10−2 m3/m2/h and 0.12×10−2 m3/m2/h in the lawn and straw mulching scenarios respectively. Compared to the bare slope, the benefits of surface water reduction were 57.8% and 92.4% correspondingly. At the end of simulation period (T = 396 min), the simulated mean groundwater runoff modulus was 2.82×10−2 m3/m2/h in the bare slope scenario, while the observed volumes were 3.46×10−2 m3/m2/h and 4.91×10−2 m3/m2/h in the lawn and straw mulching scenarios respectively. So the benefits of groundwater increase were 22.7% and 60.4% correspondingly. It was concluded that the soil and water conservation played an important role in weakening the surface runoff and strengthening the underground runoff. Meanwhile the quantitative analysis using a modeling approach could provide a thought for the study in a watershed scale to help decision-makers manage water resources. PMID:24244427

Comparison of simulations of land-use specific water demand and irrigation water supply by MF-FMP and IWFM

USGS Publications Warehouse

Schmid, Wolfgang; Dogural, Emin; Hanson, Randall T.; Kadir, Tariq; Chung, Francis

2011-01-01

Two hydrologic models, MODFLOW with the Farm Process (MF-FMP) and the Integrated Water Flow Model (IWFM), are compared with respect to each model’s capabilities of simulating land-use hydrologic processes, surface-water routing, and groundwater flow. Of major concern among the land-use processes was the consumption of water through evaporation and transpiration by plants. The comparison of MF-FMP and IWFM was conducted and completed using a realistic hypothetical case study. Both models simulate the water demand for water-accounting units resulting from evapotranspiration and inefficiency losses and, for irrigated units, the supply from surface-water deliveries and groundwater pumpage. The MF-FMP simulates reductions in evapotranspiration owing to anoxia and wilting, and separately considers land-use-related evaporation and transpiration; IWFM simulates reductions in evapotranspiration related to the depletion of soil moisture. The models simulate inefficiency losses from precipitation and irrigation water applications to runoff and deep percolation differently. MF-FMP calculates the crop irrigation requirement and total farm delivery requirement, and then subtracts inefficiency losses from runoff and deep percolation. In IWFM, inefficiency losses to surface runoff from irrigation and precipitation are computed and subtracted from the total irrigation and precipitation before the crop irrigation requirement is estimated. Inefficiency losses in terms of deep percolation are computed simultaneously with the crop irrigation requirement. The seepage from streamflow routing also is computed differently and can affect certain hydrologic settings and magnitudes ofstreamflow infiltration. MF-FMP assumes steady-state conditions in the root zone; therefore, changes in soil moisture within the root zone are not calculated. IWFM simulates changes in the root zone in both irrigated and non-irrigated natural vegetation. Changes in soil moisture are more significant for non-irrigated natural vegetation areas than in the irrigated areas. Therefore, to facilitate the comparison of models, the changes in soil moisture are only simulated by IWFM for the natural vegetation areas, and soil-moisture parameters in irrigated regions in IWFM were specified at constant values . The IWFM total simulated changes in soil moisture that are related to natural vegetation areas vary from stress period to stress period but are small over the entire two-year period of simulation. In the hypothetical case study, IWFM simulates more evapotranspiration and return flows and less streamflow infiltration than MF-FMP. This causes more simulated surface-water diversions upstream and less simulated water available to downstream farms in IWFM compared to MF-FMP. The evapotranspiration simulated by the two models is well correlated even though the quantity is different. The different approaches used to simulate soil moisture, evapotranspiration, and inefficient losses yield different results for deep percolation and pumpage. In IWFM, deep percolation is a function of soil moisture; therefore, the constant soil-moisture requirement for irrigated regions, assumed for this comparison, results in a constant deep percolation rate. This led to poor correlation with the variable deep percolation rates simulated in MF-FMP, where the deep percolation rate, a fraction of inefficiency losses from precipitation and irrigation, is a function of quasi-steady state infiltration for each soil type and a function of groundwater head. Similarly, the larger simulated evapotranspiration in IWFM is mainly responsible for larger simulated groundwater pumpage demands and related lower groundwater levels in IWFM compared to MF-FMP. Because of the differences in features between MF-FMP and IWFM, the user may find that for certain hydrologic settings one model is better suited than the other. The performance of MF-FMP and IWFM in this particular hypothetical test case, with a fixed framework composed of common initial and boundary conditions and input parameter values, does not necessarily predict the performance of MF-FMP and IWFM in a real-world situation with variable framework and parameter values. These differences may affect the evaluation of policies, projects, or water-balance analysis for some hydrologic settings. Generally, both models are powerful tools that simulate a connected system of aquifer, stream networks, land surface, root zone, and runoff processes. MF-FMP simulated the hypothetical test case in about 4 minutes compared to about 58 minutes for IWFM.

Hindcast of water availability in regional aquifer systems using MODFLOW Farm Process

USGS Publications Warehouse

Schmid, Wolfgang; Hanson, Randall T.; Faunt, Claudia C.; Phillips, Steven P.

2015-01-01

Coupled groundwater and surface-water components of the hydrologic cycle can be simulated by the Farm Process for MODFLOW (MF-FMP) in both irrigated and non-irrigated areas and aquifer-storage and recovery systems. MF-FMP is being applied to three productive agricultural regions of different scale in the State of California, USA, to assess the availability of water and the impacts of alternative management decisions. Hindcast simulations are conducted for similar periods from the 1960s to near recent times. Historical groundwater pumpage is mostly unknown in one region (Central Valley) and is estimated by MF-FMP. In another region (Pajaro Valley), recorded pumpage is used to calibrate model-estimated pumpage. Multiple types of observations are used to estimate uncertain parameters, such as hydraulic, land-use, and farm properties. MF-FMP simulates how climate variability and water-import availability affect water demand and supply. MF-FMP can be used to predict water availability based on anticipated changes in anthropogenic or natural water demands. Keywords groundwater; surface-water; irrigation; water availability; response to climate variability/change

Response of water temperature to surface wave effects in the Baltic Sea: simulations with the coupled NEMO-WAM model

NASA Astrophysics Data System (ADS)

Alari, Victor; Staneva, Joanna; Breivik, Øyvind; Bidlot, Jean-Raymond; Mogensen, Kristian; Janssen, Peter

2016-04-01

The effects of wind waves on the Baltic Sea water temperature has been studied by coupling the hydrodynamical model NEMO with the wave model WAM. The wave forcing terms that have been taken into consideration are: Stokes-Coriolis force, seastate dependent energy flux and sea-state dependent momentum flux. The combined role of these processes as well as their individual contributions on simulated temperature is analysed. The results indicate a pronounced effect of waves on surface temperature, on the distribution of vertical temperature and on upwellinǵs. In northern parts of the Baltic Sea a warming of the surface layer occurs in the wave included simulations. This in turn reduces the cold bias between simulated and measured data. The warming is primarily caused by sea-state dependent energy flux. Wave induced cooling is mostly observed in near coastal areas and is mainly due to Stokes-Coriolis forcing. The latter triggers effect of intensifying upwellings near the coasts, depending on the direction of the wind. The effect of sea-state dependent momentum flux is predominantly to warm the surface layer. During the summer the wave induced water temperature changes were up to 1 °C.

Adsorption Behavior of Surfactant on Lignite Surface: A Comparative Experimental and Molecular Dynamics Simulation Study

PubMed Central

He, Meng; Zhang, Wei; Cao, Xiaoqiang; You, Xiaofang; Li, Lin

2018-01-01

Experimental and computational simulation methods are used to investigate the adsorption behavior of the surfactant nonylphenol ethoxylate (NPEO10), which contains 10 ethylene oxide groups, on the lignite surface. The adsorption of NPEO10 on lignite follow a Langmuir-type isotherm. The thermodynamic parameters of the adsorption process show that the whole process is spontaneous. X-ray photoelectron spectroscopic (XPS) analysis indicates that a significant fraction of the oxygen-containing functional groups on the lignitic surface were covered by NPEO10. Molecular dynamics (MD) simulations show that the NPEO10 molecules were found to adsorb at the water-coal interface. Moreover, polar interactions are the main effect in the adsorption process. The density distributions of coal, NPEO10, and water molecules along the Z axis show that the remaining hydrophobic portions of the surfactant extend into the solution, creating a more hydrophobic coal surface that repels water molecules. The negative interaction energy calculated from the density profiles of the head and tail groups along the three spatial directions between the surfactant and the lignitic surface suggest that the adsorption process is spontaneous. The self-diffusion coefficients show that the presence of NPEO10 causes higher water mobility by improving the hydrophobicity of lignite. PMID:29389899

Derivation of scaled surface reflectances from AVIRIS data

NASA Technical Reports Server (NTRS)

Gao, Bo-Cai; Heidebrecht, Kathleen B.; Goetz, Alexander F. H.

1993-01-01

A method for retrieving 'scaled surface reflectances' assuming horizontal surfaces having Lambertian reflectances from spectral data collected by Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) is presented here. In this method, the integrated water vapor amount on a pixel by pixel basis is derived from the 0.94 micron and 1.14 micron water vapor absorption features. The transmission spectra of H2O, CO2, O3, N2O, CO, CH4, and O2 in the 0.4-2.5 micron region are simulated. The scattering effect due to atmospheric molecules and aerosols is modeled with the 5S computer code. The AVIRIS radiances are divided by solar irradiances above the atmosphere to obtain the apparent reflectances. The scaled surface reflectances are derived from the apparent reflectances using the simulated atmospheric gaseous transmittances and the simulated molecular and aerosol scattering data. The scaled surface reflectances differ from the real surface reflectances by a multiplicative factor. In order to convert the scaled surface reflectances into real surface reflectances, the slopes and aspects of the surfaces must be known.

Molecular dynamics study of solid-liquid heat transfer and passive liquid flow

NASA Astrophysics Data System (ADS)

Yesudasan Daisy, Sumith

High heat flux removal is a challenging problem in boilers, electronics cooling, concentrated photovoltaic and other power conversion devices. Heat transfer by phase change is one of the most efficient mechanisms for removing heat from a solid surface. Futuristic electronic devices are expected to generate more than 1000 W/cm2 of heat. Despite the advancements in microscale and nanoscale manufacturing, the maximum passive heat flux removal has been 300 W/cm2 in pool boiling. Such limitations can be overcome by developing nanoscale thin-film evaporation based devices, which however require a better understanding of surface interactions and liquid vapor phase change process. Evaporation based passive flow is an inspiration from the transpiration process that happens in trees. If we can mimic this process and develop heat removal devices, then we can develop efficient cooling devices. The existing passive flow based cooling devices still needs improvement to meet the future demands. To improve the efficiency and capacity of these devices, we need to explore and quantify the passive flow happening at nanoscales. Experimental techniques have not advanced enough to study these fundamental phenomena at the nanoscale, an alternative method is to perform theoretical study at nanoscales. Molecular dynamics (MD) simulation is a widely accepted powerful tool for studying a range of fundamental and engineering problems. MD simulations can be utilized to study the passive flow mechanism and heat transfer due to it. To study passive flow using MD, apart from the conventional methods available in MD, we need to have methods to simulate the heat transfer between solid and liquid, local pressure, surface tension, density, temperature calculation methods, realistic boundary conditions, etc. Heat transfer between solid and fluids has been a challenging area in MD simulations, and has only been minimally explored (especially for a practical fluid like water). Conventionally, an equilibrium canonical ensemble (NVT) is simulated using thermostat algorithms. For research in heat transfer involving solid liquid interaction, we need to perform non equilibrium MD (NEMD) simulations. In such NEMD simulations, the methods used for simulating heating from a surface is very important and must capture proper physics and thermodynamic properties. Development of MD simulation techniques to simulate solid-liquid heating and the study of fundamental mechanism of passive flow is the main focus of this thesis. An accurate surface-heating algorithm was developed for water which can now allow the study of a whole new set of fundamental heat transfer problems at the nanoscale like surface heating/cooling of droplets, thin-films, etc. The developed algorithm is implemented in the in-house developed C++ MD code. A direct two dimensional local pressure estimation algorithm is also formulated and implemented in the code. With this algorithm, local pressure of argon and platinum interaction is studied. Also, the surface tension of platinum-argon (solid-liquid) was estimated directly from the MD simulations for the first time. Contact angle estimation studies of water on platinum, and argon on platinum were also performed. A thin film of argon is kept above platinum plate and heated in the middle region, leading to the evaporation and pressure reduction thus creating a strong passive flow in the near surface region. This observed passive liquid flow is characterized by estimating the pressure, density, velocity and surface tension using Eulerian mapping method. Using these simulation, we have demonstrated the fundamental nature and origin of surface-driven passive flow. Heat flux removed from the surface is also estimated from the results, which shows a significant improvement can be achieved in thermal management of electronic devices by taking advantage of surface-driven strong passive liquid flow. Further, the local pressure of water on silicon di-oxide surface is estimated using the LAMMPS atomic to continuum (ATC) package towards the goal of simulating the passive flow in water.

Modifying a dynamic global vegetation model for simulating large spatial scale land surface water balances

NASA Astrophysics Data System (ADS)

Tang, G.; Bartlein, P. J.

2012-08-01

Satellite-based data, such as vegetation type and fractional vegetation cover, are widely used in hydrologic models to prescribe the vegetation state in a study region. Dynamic global vegetation models (DGVM) simulate land surface hydrology. Incorporation of satellite-based data into a DGVM may enhance a model's ability to simulate land surface hydrology by reducing the task of model parameterization and providing distributed information on land characteristics. The objectives of this study are to (i) modify a DGVM for simulating land surface water balances; (ii) evaluate the modified model in simulating actual evapotranspiration (ET), soil moisture, and surface runoff at regional or watershed scales; and (iii) gain insight into the ability of both the original and modified model to simulate large spatial scale land surface hydrology. To achieve these objectives, we introduce the "LPJ-hydrology" (LH) model which incorporates satellite-based data into the Lund-Potsdam-Jena (LPJ) DGVM. To evaluate the model we ran LH using historical (1981-2006) climate data and satellite-based land covers at 2.5 arc-min grid cells for the conterminous US and for the entire world using coarser climate and land cover data. We evaluated the simulated ET, soil moisture, and surface runoff using a set of observed or simulated data at different spatial scales. Our results demonstrate that spatial patterns of LH-simulated annual ET and surface runoff are in accordance with previously published data for the US; LH-modeled monthly stream flow for 12 major rivers in the US was consistent with observed values respectively during the years 1981-2006 (R2 > 0.46, p < 0.01; Nash-Sutcliffe Coefficient > 0.52). The modeled mean annual discharges for 10 major rivers worldwide also agreed well (differences < 15%) with observed values for these rivers. Compared to a degree-day method for snowmelt computation, the addition of the solar radiation effect on snowmelt enabled LH to better simulate monthly stream flow in winter and early spring for rivers located at mid-to-high latitudes. In addition, LH-modeled monthly soil moisture for the state of Illinois (US) agreed well (R2 = 0.79, p < 0.01) with observed data for the years 1984-2001. Overall, this study justifies both the feasibility of incorporating satellite-based land covers into a DGVM and the reliability of LH to simulate land-surface water balances. To better estimate surface/river runoff at mid-to-high latitudes, we recommended that LPJ-DGVM considers the effects of solar radiation on snowmelt.

Anomalous water dynamics at surfaces and interfaces: synergistic effects of confinement and surface interactions

NASA Astrophysics Data System (ADS)

Biswas, Rajib; Bagchi, Biman

2018-01-01

In nature, water is often found in contact with surfaces that are extended on the scale of molecule size but small on a macroscopic scale. Examples include lipid bilayers and reverse micelles as well as biomolecules like proteins, DNA and zeolites, to name a few. While the presence of surfaces and interfaces interrupts the continuous hydrogen bond network of liquid water, confinement on a mesoscopic scale introduces new features. Even when extended on a molecular scale, natural and biological surfaces often have features (like charge, hydrophobicity) that vary on the scale of the molecular diameter of water. As a result, many new and exotic features, which are not seen in the bulk, appear in the dynamics of water close to the surface. These different behaviors bear the signature of both water-surface interactions and of confinement. In other words, the altered properties are the result of the synergistic effects of surface-water interactions and confinement. Ultrafast spectroscopy, theoretical modeling and computer simulations together form powerful synergistic approaches towards an understanding of the properties of confined water in such systems as nanocavities, reverse micelles (RMs), water inside and outside biomolecules like proteins and DNA, and also between two hydrophobic walls. We shall review the experimental results and place them in the context of theory and simulations. For water confined within RMs, we discuss the possible interference effects propagating from opposite surfaces. Similar interference is found to give rise to an effective attractive force between two hydrophobic surfaces immersed and kept fixed at a separation of d, with the force showing an exponential dependence on this distance. For protein and DNA hydration, we shall examine a multitude of timescales that arise from frustration effects due to the inherent heterogeneity of these surfaces. We pay particular attention to the role of orientational correlations and modification of the same due to interaction with the surfaces.

A 3-D Approach for Teaching and Learning about Surface Water Systems through Computational Thinking, Data Visualization and Physical Models

NASA Astrophysics Data System (ADS)

Caplan, B.; Morrison, A.; Moore, J. C.; Berkowitz, A. R.

2017-12-01

Understanding water is central to understanding environmental challenges. Scientists use `big data' and computational models to develop knowledge about the structure and function of complex systems, and to make predictions about changes in climate, weather, hydrology, and ecology. Large environmental systems-related data sets and simulation models are difficult for high school teachers and students to access and make sense of. Comp Hydro, a collaboration across four states and multiple school districts, integrates computational thinking and data-related science practices into water systems instruction to enhance development of scientific model-based reasoning, through curriculum, assessment and teacher professional development. Comp Hydro addresses the need for 1) teaching materials for using data and physical models of hydrological phenomena, 2) building teachers' and students' comfort or familiarity with data analysis and modeling, and 3) infusing the computational knowledge and practices necessary to model and visualize hydrologic processes into instruction. Comp Hydro teams in Baltimore, MD and Fort Collins, CO are integrating teaching about surface water systems into high school courses focusing on flooding (MD) and surface water reservoirs (CO). This interactive session will highlight the successes and challenges of our physical and simulation models in helping teachers and students develop proficiency with computational thinking about surface water. We also will share insights from comparing teacher-led vs. project-led development of curriculum and our simulations.

3D Numerical Simulation on the Sloshing Waves Excited by the Seismic Shacking

NASA Astrophysics Data System (ADS)

Zhang, Lin; Wu, Tso-Ren

2016-04-01

In the event of 2015 Nepal earthquake, a video clip broadcasted worldwide showed a violent water spilling in a hotel swimming pool. This sloshing phenomenon indicates a potential water loss in the sensitive facilities, e.g. the spent fuel pools in nuclear power plant, has to be taken into account carefully under the consideration of seismic-induced ground acceleration. In the previous studies, the simulation of sloshing mainly focused on the pressure force on the structure by using a simplified Spring-Mass Method developed in the field of solid mechanics. However, restricted by the assumptions of plane water surface and limited wave height, significant error will be made in evaluating the amount of water loss in the tank. In this paper, the computational fluid dynamical model, Splash3D, was adopted for studying the sloshing problem accurately. Splash3D solved 3D Navier-Stokes Equation directly with Large-Eddy Simulation (LES) turbulent closure. The Volume-of-fluid (VOF) method with piecewise linear interface calculation (PLIC) was used to track the complex breaking water surface. The time series acceleration of a design seismic was loaded to excite the water. With few restrictions from the assumptions, the accuracy of the simulation results were improved dramatically. A series model validations were conducted by compared to a 2D theoretical solution, and a 3D experimental data. Good comparisons can be seen. After the validation, we performed the simulation for considering a sloshing case in a rectangular water tank with a dimension of 12 m long, 8 m wide, 8 m deep, which contained water with 7 m in depth. The seismic movement was imported by considering time-series acceleration in three dimensions, which were about 0.5 g to 1.2 g in the horizontal directions, and 0.3 g to 1 g in the vertical direction. We focused the discussions on the kinematics of the water surface, wave breaking, velocity field, pressure field, water force on the side walls, and, most importantly, the amount of water loosed in the event. The simulated water movement excited by the seismic acceleration was visually similar to the video clip mentioned before. From the simulation results, we observed that the water was mainly leaked at the corner of the water tank with a nonlinear curve of the free-surface. This phenomenon can't be found in the conventional studies with acceleration in a sole direction. We also studied the effect from a porous body placed on the lower part of the tank. Detailed results and discussion will be presented in the full paper. Keywords Sloshing, Splash3D, LES, Breaking waves, VOF, spent fuel pool, Nuclear power plant

Survey of hydrologic models and hydrologic data needs for tracking flow in the Rio Grande, north-central New Mexico, 2010

USGS Publications Warehouse

Tillery, Anne; Eggleston, Jack R.

2012-01-01

The six Middle Rio Grande Pueblos have prior and paramount rights to deliveries of water from the Rio Grande for their use. When the pueblos or the Bureau of Indian Affairs Designated Engineer identifies a need for additional flow on the Rio Grande, the Designated Engineer is tasked with deciding the timing and amount of releases of prior and paramount water from storage at El Vado Reservoir to meet the needs of the pueblos. Over the last three decades, numerous models have been developed by Federal, State, and local agencies in New Mexico to simulate, understand, and (or) manage flows in the Middle Rio Grande upstream from Elephant Butte Reservoir. In 2008, the Coalition of Six Middle Rio Grande Basin Pueblos entered into a cooperative agreement with the U.S. Geological Survey to conduct a comprehensive survey of these hydrologic models and their capacity to quantify and track various components of flow. The survey of hydrologic models provided in this report will help water-resource managers at the pueblos, as well as the Designated Engineer, make informed water-resource-management decisions that affect the prior and paramount water use. Analysis of 4 publicly available surface-water models and 13 publicly available groundwater models shows that, although elements from many models can be helpful in tracking flow in the Rio Grande, numerous data gaps and modeling needs indicate that accurate, consistent, and timely tracking of flow on the Rio Grande could be improved. Deficient or poorly constrained hydrologic variables are sources of uncertainty in hydrologic models that can be reduced with the acquisition of more refined data. Data gaps need to be filled to allow hydrologic models to be run on a real-time basis and thus ensure predictable water deliveries to meet needs for irrigation, domestic, stock, and other water uses. Timeliness of flow-data reporting is necessary to facilitate real-time model simulation, but even daily data are sometimes difficult to obtain because the data come from multiple sources. Each surface-water model produces results that could be helpful in quantifying the flow of the Rio Grande, specifically by helping to track water as it moves down the channel of the Rio Grande and by improving the understanding of river hydraulics for the specified reaches. The ability of each surface-water model to track flow on the Rio Grande varies according to the purpose for which each model was designed. The purpose of Upper Rio Grande Water Operations Model (URGWOM) - to simulate water storage and delivery operations in the Rio Grande - is more applicable to tracking flow on the Rio Grande than are any of the other surface-water models surveyed. Specifically, the strengths of URGWOM in relation to modeling flow are the details and attention given to the accounting of Rio Grande flow and San Juan-Chama flow at a daily time step. The most significant difficulty in using any of the surveyed surface-water models for the purpose of predicting the need for requested water releases is that none of the surface-water models surveyed consider water accounting on a real-time basis. Groundwater models that provide detailed simulations of shallow groundwater flow in the vicinity of the Rio Grande can provide large-scale estimates of flow between the Rio Grande and shallow aquifers, which can be an important component of the Rio Grande water budget as a whole. The groundwater models surveyed for this report cannot, however, be expected to provide simulations of flow at time scales of less than the simulated time step (1 month to 1 year in most cases). Of those of the currently used groundwater models, the purpose of model 13 - to simulate the shallow riparian groundwater environment - is the most appropriate for examining local-scale surface-water/groundwater interactions. The basin-scale models, however, are also important in understanding the large-scale water balances between the aquifers and the surface water. In the case of the Upper and Middle Rio Grande Valley, models 6, 10, and 12 are the most accurate and current groundwater models available.

Simulation of rainfall-runoff response in mined and unmined watersheds in coal areas of West Virginia

USGS Publications Warehouse

Puente, Celso; Atkins, John T.

1989-01-01

Meteorologic and hydrologic data from five small watersheds in the coal areas of West Virginia were used to calibrate and test the U.S. Geological Survey Precipitation-Runoff Modeling System for simulating streamflow under various climatic and land-use conditions. Three of the basins--Horsecamp Run, Gilmer Run, and Collison Creek--are primarily forested and relatively undisturbed. The remaining basins--Drawdy Creek and Brier Creek-are extensively mined, both surface and underground above stream drainage level. Low-flow measurements at numerous synoptic sites in the mined basins indicate that coal mining has substantially altered the hydrologic system of each basin. The effects of mining on streamflow that were identified are (1) reduced base flow in stream segments underlain by underground mines, (2) increased base flow in streams that are downdip and stratigraphically below the elevation of the mined coal beds, and (3) interbasin transfer of ground water through underground mines. These changes probably reflect increased permeability of surface rocks caused by subsidence fractures associated with collapsed underground mines in the basin. Such fractures would increase downward percolation of precipitation, surface and subsurface flow, and ground-water flow to deeper rocks or to underground mine workings. Model simulations of the water budgets for the unmined basins during the 1972-73 water years indicate that total annual runoff averaged 60 percent of average annual precipitation; annual evapotranspiration losses averaged 40 percent of average annual precipitation. Of the total annual runoff, approximately 91 percent was surface and subsurface runoff and 9 percent was groundwater discharge. Changes in storage in the soil zone and in the subsurface and ground-water reservoirs in the basins were negligible. In contrast, water-budget simulations for the mined basins indicate significant differences in annual recharge and in total annual runoff. Model simulations of the water budget for Drawdy Creek basin indicate that total annual runoff during 1972-73 averaged only 43 percent of average annual precipitation--the lowest of all study basins; annual evapotranspiration losses averaged 49 percent, and interbasin transfer of ground-water losses averaged about 8 percent. Of the total annual runoff, approximately 74 percent was surface and subsurface flow and 26 percent was ground-water discharge. The low total annual runoff at Drawdy Creek probably reflects increased recharge of precipitation and surface and subsurface flow losses to ground water. Most of the increase in ground-water storage is, in turn, lost to a ground-water sink--namely, interbasin transfer of ground water by gravity drainage and (or) mine pumpage from underground mines that extend to adjacent basins. Hypothetical mining situations were posed for model analysis to determine the effects of increased mining on streamflow in the mined basins. Results of model simulations indicate that streamflow characteristics, the water budget, and the seasonal distribution of streamflow would be significantly modified in response to an increase in mining in the basins. Simulations indicate that (1) total annual runoff in the basins would decrease because of increased surface- and subsurface-flow losses and increased recharge of precipitation to ground water (these losses would tend to reduce medium to high flows mainly during winter and spring when losses would be greatest), (2) extreme high flows in response to intense rainstorms would be negligibly affected, regardless of the magnitude of mining in the basins, (3) ground-water discharge also would decrease during winter and spring, but the amount and duration of low flows during summer and fall would substantially increase in response to increased ground-water storage in rocks and in underground mines, and (4) the increase in ground-water storage in the basins would be depleted, mostly by increased losses to a grou

Thermophoretically driven water droplets on graphene and boron nitride surfaces

NASA Astrophysics Data System (ADS)

Rajegowda, Rakesh; Kannam, Sridhar Kumar; Hartkamp, Remco; Sathian, Sarith P.

2018-05-01

We investigate thermally driven water droplet transport on graphene and hexagonal boron nitride (h-BN) surfaces using molecular dynamics simulations. The two surfaces considered here have different wettabilities with a significant difference in the mode of droplet transport. The water droplet travels along a straighter path on the h-BN sheet than on graphene. The h-BN surface produced a higher driving force on the droplet than the graphene surface. The water droplet is found to move faster on h-BN surface compared to graphene surface. The instantaneous contact angle was monitored as a measure of droplet deformation during thermal transport. The characteristics of the droplet motion on both surfaces is determined through the moment scaling spectrum. The water droplet on h-BN surface showed the attributes of the super-diffusive process, whereas it was sub-diffusive on the graphene surface.

Simulating Mobility of Chemical Contaminants from Unconventional Gas Development for Protection of Water Resources

NASA Astrophysics Data System (ADS)

Kanno, C.; Edlin, D.; Borrillo-Hutter, T.; McCray, J. E.

2014-12-01

Potential contamination of ground water and surface water supplies from chemical contaminants in hydraulic fracturing fluids or in natural gas is of high public concern. However, quantitative assessments have rarely been conducted at specific energy-producing locations so that the true risk of contamination can be evaluated. The most likely pathways for contamination are surface spills and faulty well bores that leak production fluids directly into an aquifer. This study conducts fate and transport simulations of the most mobile chemical contaminants, based on reactivity to subsurface soils, degradation potential, and source concentration, to better understand which chemicals are most likely to contaminate water resources, and to provide information to planners who wish to be prepared for accidental releases. The simulations are intended to be most relevant to the Niobrara shale formation.

A fully integrated SWAT-MODFLOW hydrologic model

USDA-ARS?s Scientific Manuscript database

The Soil and Water Assessment Tool (SWAT) and MODFLOW models are being used worldwide for managing surface and groundwater water resources. The SWAT models hydrological processes occurring at the surface including shallow aquifers, while MODFLOW simulate groundwater processes. However, neither SWAT ...

Assessing the Influence of Human Activities on Global Water Resources Using an Advanced Land Surface Model

NASA Astrophysics Data System (ADS)

Pokhrel, Y.; Hanasaki, N.; Koirala, S.; Kanae, S.; Oki, T.

2010-12-01

In order to examine the impact of human intervention on the global hydrological cycle, a Land Surface Model was enhanced with schemes to assess the anthropogenic disturbance on the natural water flow at the global scale. Four different schemes namely; reservoir operation, crop growth, environmental flow, and anthropogenic water withdrawal modules from a state-of-the-art global water resources assessment model called H08 were integrated into an offline version of LSM, Minimal Advance Treatment of Surface Interaction and Runoff (MATSIRO). MATSIRO represents majority of the hydrological processes of water and energy exchange between the land surface and the atmosphere on a physical basis and is designed to be coupled with GCM. The integrated model presented here thus has the capability to simulate both natural and anthropogenic flows of water globally at a spatial resolution of 1°x1°, considering dam operation, domestic, industrial and agricultural water withdrawals and environmental flow requirements. The model can also be coupled with climate models to assess the impact of human activities on the climate system. A simple groundwater scheme was also incorporated and the model can be used to assess the change in water table due to groundwater pumping for irrigation. The model was validated by comparing simulated soil moisture, river discharge and Terrestrial Water Storage Anomaly (TWSA) with observations. The model performs well in simulating TWSA as compared to GRACE observation in different river basins ranging from very wet to very dry. Soil moisture cannot be validated globally because of the lack of validation datasets. For Illinois region, where long term soil moisture observations are available, the model captures the seasonal variation quite well. The simulated global potential irrigation demand is about 1100km3/year, which is within the range of previously published estimates based on various water balance models and LSMs. The model has an advanced option to limit water withdrawal from river channels based on water availability and environmental flow requirements. Results showed that about three-fourth of the irrigation demand can be met from surface-water (rivers, small and medium-sized reservoirs). Therefore, one-fourth of the demand must have been supplied by groundwater. Further analysis of modeled groundwater pumping for irrigation is needed to examine the extent of groundwater withdrawal and its impact on water table fluctuations.

Dynamics of two-dimensional monolayer water confined in hydrophobic and charged environments.

PubMed

Kumar, Pradeep; Han, Sungho

2012-09-21

We perform molecular dynamics simulations to study the effect of charged surfaces on the intermediate and long time dynamics of water in nanoconfinements. Here, we use the transferable interaction potential with five points (TIP5P) model of a water molecule confined in both hydrophobic and charged surfaces. For a single molecular layer of water between the surfaces, we find that the temperature dependence of the lateral diffusion constant of water up to very high temperatures remains Arrhenius with a high activation energy. In case of charged surfaces, however, the dynamics of water in the intermediate time regime is drastically modified presumably due to the transient coupling of dipoles of water molecules with electric field fluctuations induced by charges on the confining surfaces. Specifically, the lateral mean square displacements display a distinct super-diffusive behavior at intermediate time scale, defined as the time scale between ballistic and diffusive regimes. This change in the intermediate time-scale dynamics in the charged confinement leads to the enhancement of long-time dynamics as reflected in increasing diffusion constant. We introduce a simple model for a possible explanation of the super-diffusive behavior and find it to be in good agreement with our simulation results. Furthermore, we find that confinement and the surface polarity enhance the low frequency vibration in confinement compared to bulk water. By introducing a new effective length scale of coupling between translational and orientational motions, we find that the length scale increases with the increasing strength of the surface polarity. Further, we calculate the correlation between the diffusion constant and the excess entropy and find a disordering effect of polar surfaces on the structure of water. Finally, we find that the empirical relation between the diffusion constant and the excess entropy holds for a monolayer of water in nanoconfinement.

Improving the performance of water desalination through ultra-permeable functionalized nanoporous graphene oxide membrane

NASA Astrophysics Data System (ADS)

Hosseini, Mostafa; Azamat, Jafar; Erfan-Niya, Hamid

2018-01-01

Molecular dynamics simulations were performed to investigate the water desalination performance of nanoporous graphene oxide (NPGO) membranes. The simulated systems consist of a NPGO as a membrane with a functionalized pore in its center immersed in an aqueous ionic solution and a graphene sheet as a barrier. The considered NPGO membranes are involved four types of pore with different size and chemistry. The results indicated that the NPGO membrane has effective efficiency in salt rejection as well as high performance in water flux. For all types of pore with the radius size of 2.9-4.5 Å, the NPGO shows salt rejection of >89%. Functional groups on the surface and edge of pores have a great effect on water flux. To precisely understand the effect of functional groups on the surface of nanostructured membranes, nanoporous graphene was simulated under the same condition for comparison. Hydrophilic groups on the surface make the NPGO as an ultra-permeable membrane. As a result, the obtained water flux for NPGO was about 77% greater than graphene. Also, it was found that the water flux of NPGO is 2-5 orders of magnitude greater than other existing reverse osmosis membranes. Therefore, the investigated systems can be recommended as a model for the water desalination.

NAPL: SIMULATOR DOCUMENTATION

EPA Science Inventory

A mathematical and numerical model is developed to simulate the transport and fate of NAPLs (Non-Aqueous Phase Liquids) in near-surface granular soils. The resulting three-dimensional, three phase simulator is called NAPL. The simulator accommodates three mobile phases: water, NA...

Water's Interfacial Hydrogen Bonding Structure Reveals the Effective Strength of Surface-Water Interactions.

PubMed

Shin, Sucheol; Willard, Adam P

2018-06-05

We combine all-atom molecular dynamics simulations with a mean field model of interfacial hydrogen bonding to analyze the effect of surface-water interactions on the structural and energetic properties of the liquid water interface. We show that the molecular structure of water at a weakly interacting ( i.e., hydrophobic) surface is resistant to change unless the strength of surface-water interactions are above a certain threshold. We find that below this threshold water's interfacial structure is homogeneous and insensitive to the details of the disordered surface, however, above this threshold water's interfacial structure is heterogeneous. Despite this heterogeneity, we demonstrate that the equilibrium distribution of molecular orientations can be used to quantify the energetic component of the surface-water interactions that contribute specifically to modifying the interfacial hydrogen bonding network. We identify this specific energetic component as a new measure of hydrophilicity, which we refer to as the intrinsic hydropathy.

Modeling falling groundwater tables in major cities of the world

NASA Astrophysics Data System (ADS)

Sutanudjaja, E.; Erkens, G.

2015-12-01

Groundwater use and its over-consumption are one of the major drivers in the hydrology of many major cities in the world, particularly in delta regions. Yet, a global assessment to identify cities with declining groundwater table problems has not been done yet. In this study we used the global hydrological model PCR-GLOBWB (10 km resolution, for 1960-2010). Using this model, we globally calculated groundwater recharge and river discharge/surface water levels, as well as global water demand and abstraction from ground- and surface water resources. The output of PCR-GLOBWB model was then used to force a groundwater MODFLOW-based model simulating spatio-temporal groundwater head dynamics, including groundwater head declines in all major cities - mainly in delta regions - due to escalation in abstraction of groundwater to meet increasing water demand. Using these coupled models, we managed to identify a number of critical cities having groundwater table falling rates above 50 cm/year (average in 2000-2010), such as Barcelona, Houston, Los Angeles, Mexico City, New York, Rome and many large cities in China, Libya, India and Pakistan, as well as in Middle East and Central Asia regions. However, our simulation results overestimate the depletion rates in San Jose, Tokyo, Venice, and other cities where groundwater usages have been aggressively managed and replaced by importing surface water from other places. Moreover, our simulation might underestimate the declining groundwater head trends in some familiar cases, such as Bangkok (12 cm/year), Ho Chi Minh City (34 cm/year), and Jakarta (26 cm/year). The underestimation was due to an over-optimistic model assumption in allocating surface water for satisfying urban water needs. In reality, many big cities, although they are located in wet regions and have abundant surface water availability, still strongly rely on groundwater sources due to inadequate facilities to treat and distribute surface water resources.

Modeling falling groundwater tables in major cities of the world

NASA Astrophysics Data System (ADS)

Sutanudjaja, Edwin; Erkens, Gilles

2016-04-01

Groundwater use and its over-consumption are one of the major drivers in the hydrology of many major cities in the world, particularly in delta regions. Yet, a global assessment to identify cities with declining groundwater table problems has not been done yet. In this study we used the global hydrological model PCR-GLOBWB (10 km resolution, for 1960-2010). Using this model, we globally calculated groundwater recharge and river discharge/surface water levels, as well as global water demand and abstraction from ground- and surface water resources. The output of PCR-GLOBWB model was then used to force a groundwater MODFLOW-based model simulating spatio-temporal groundwater head dynamics, including groundwater head declines in all major cities - mainly in delta regions - due to escalation in abstraction of groundwater to meet increasing water demand. Using these coupled models, we managed to identify a number of critical cities having groundwater table falling rates above 50 cm/year (average in 2000-2010), such as Barcelona, Houston, Los Angeles, Mexico City, New York, Rome and many large cities in China, Libya, India and Pakistan, as well as in Middle East and Central Asia regions. However, our simulation results overestimate the depletion rates in San Jose, Tokyo, Venice, and other cities where groundwater usages have been aggressively managed and replaced by importing surface water from other places. Moreover, our simulation might underestimate the declining groundwater head trends in some familiar cases, such as Bangkok (12 cm/year), Ho Chi Minh City (34 cm/year), and Jakarta (26 cm/year). The underestimation was due to an over-optimistic model assumption in allocating surface water for satisfying urban water needs. In reality, many big cities, although they are located in wet regions and have abundant surface water availability, still strongly rely on groundwater sources due to inadequate facilities to treat and distribute surface water resources.

Linear relationship between water wetting behavior and microscopic interactions of super-hydrophilic surfaces.

PubMed

Liu, Jian; Wang, Chunlei; Guo, Pan; Shi, Guosheng; Fang, Haiping

2013-12-21

Using molecular dynamics simulations, we show a fine linear relationship between surface energies and microscopic Lennard-Jones parameters of super-hydrophilic surfaces. The linear slope of the super-hydrophilic surfaces is consistent with the linear slope of the super-hydrophobic, hydrophobic, and hydrophilic surfaces where stable water droplets can stand, indicating that there is a universal linear behavior of the surface energies with the water-surface van der Waals interaction that extends from the super-hydrophobic to super-hydrophilic surfaces. Moreover, we find that the linear relationship exists for various substrate types, and the linear slopes of these different types of substrates are dependent on the surface atom density, i.e., higher surface atom densities correspond to larger linear slopes. These results enrich our understanding of water behavior on solid surfaces, especially the water wetting behaviors on uncharged super-hydrophilic metal surfaces.

The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus.

PubMed

Striolo, Alberto; Michaelides, Angelos; Joly, Laurent

2016-06-07

Providing clean water and sufficient affordable energy to all without compromising the environment is a key priority in the scientific community. Many recent studies have focused on carbon-based devices in the hope of addressing this grand challenge, justifying and motivating detailed studies of water in contact with carbonaceous materials. Such studies are becoming increasingly important because of the miniaturization of newly proposed devices, with ubiquitous nanopores, large surface-to-volume ratio, and many, perhaps most of the water molecules in contact with a carbon-based surface. In this brief review, we discuss some recent advances obtained via simulations and experiments in the development of carbon-based materials for applications in water desalination. We suggest possible ways forward, with particular emphasis on the synergistic combination of experiments and simulations, with simulations now sometimes offering sufficient accuracy to provide fundamental insights. We also point the interested reader to recent works that complement our short summary on the state of the art of this important and fascinating field.

Conceptual Model and Numerical Simulation of the Ground-Water-Flow System in the Unconsolidated Sediments of Thurston County, Washington

USGS Publications Warehouse

Drost, B.W.; Ely, D.M.; Lum, W. E.

1999-01-01

The demand for water in Thurston County has increased steadily in recent years because of a rapid growth in population. Surface-water resources in the county have been fully appropriated for many years and Thurston County now relies entirely on ground water for new supplies of water. Thurston County is underlain by up to 2,000 feet of unconsolidated glacial and non-glacial Quaternary sediments which overlie consolidated rocks of Tertiary age. Six geohydrologic units have been identified within the unconsolidated sediments. Between 1988 and 1990, median water levels rose 0.6 to 1.9 feet in all geohydrologic units except bedrock, in which they declined 1.4 feet. Greater wet-season precipitation in 1990 (43 inches) than in 1988 (26 inches) was the probable cause of the higher 1990 water levels. Ground-water flow in the unconsolidated sediments underlying Thurston County was simulated with a computerized numerical model (MODFLOW). The model was constructed to simulate 1988 ground-water conditions as steady state. Simulated inflow to the model area from precipitation and secondary recharge was 620,000 acre-feet per year (93 percent), leakage from streams and lakes was 38,000 acre-ft/yr (6 percent), and ground water entering the model along the Chehalis River valley was 5,800 acre-ft/yr (1 percent). Simulated outflow from the model was primarily leakage to streams, springs, lakes, and seepage faces (500,000 acre-ft/yr or 75 percent of the total outflow). Submarine seepage to Puget Sound was simulated to be 88,000 acre-ft/yr (13 percent). Simulated ground-water discharge along the Chehalis River valley was simulated to be 12,000 acreft/yr (2 percent). Simulated withdrawals by wells for all purposes was 62,000 acre-ft/yr (9 percent). The numerical model was used to simulate the possible effects of increasing ground-water withdrawals by 23,000 acre-ft/yr above the 1988 rate of withdrawal. The model indicated that the increased withdrawals would come from reduced discharge to springs, seepage faces, and offshore (total of 51 percent of increased pumping) and decreased flow to rivers (46 percent). About 3 percent would come from increased leakage from rivers. Water levels would decline more than 1 foot over most of the model area, more than 10 feet over some areas, and would be at a maximum of about 35 feet. Contributing areas for water discharging at McAllister and Abbott Springs and to pumping centers near Tumwater and Lacey were estimated using a particle-tracking post-processing computer code (MODPATH) and a MODFLOW model calibrated to steady-state (1988) conditions. Water discharging at McAllister and Abbot Springs was determined to come from water entering the ground-water system at the water table in an area of about 20 square miles (mi2) to the west and south of the springs. This water is estimated to come from recharge (both precipitation and secondary) and from leakage from Lake St. Clair and several other surface-water bodies. Southeast of Lacey, about 3,800 acre-ft of ground water were pumped from five municipal wells during 1988. The source of the pumped water was determined to be an area that covers about 1.1 mi2. The water was estimated to come from recharge (both precipitation and secondary) and leakage from surface-water bodies. Along the lower Deschutes River nearly 3,900 acre-ft/yr of ground water were pumped during 1988 from 15 wells for municipal and industrial use. The calculated source of this water was an area that covers about 1.3 mi2. Within the calculated contributing area the pumped ground water comes from recharge (both precipitation and secondary) and leakage from the Deschutes River and several other surface-water bodies.

Effect of 25 cycles of launch pad exposure and simulated mission heating on space shuttle reusable surface insulation coated with reaction cured glass

NASA Technical Reports Server (NTRS)

Ransone, P. O.; Morrison, J. D.; Minster, J. E.

1979-01-01

Tiles of space shuttle reusable surface insulation coated with reaction cured glass were subjected to 25 cycles of launch pad exposure and simulated mission heating. The coating could not withstand the environment without cracking. Water absorption after cracking reached as high as 150 weight percent. Exposure of insulation fibers beneath the coating to contaminants dissolved in absorbed water initiated fiber degradation.

Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kerisit, Sebastien N.; Liu, Chongxuan

2013-08-20

Molecular simulation techniques are employed to gain insights into the structural, kinetic, and thermodynamic properties of the uranyl(VI) cation (UO22+) in aqueous solution. The simulations make use of an atomistic potential model (force field) derived in this work and based on the model of Guilbaud and Wipff (Guilbaud, P.; Wipff, G. J. Mol. Struct. (THEOCHEM) 1996, 366, 55-63). Reactive flux and thermodynamic integration calculations show that the derived potential model yields predictions for the water exchange rate and free energy of hydration, respectively, that are in agreement with experimental data. The water binding energies, hydration shell structure, and self-diffusion coefficientmore » are also calculated and discussed. Finally, a combination of metadynamics and transition path sampling simulations is employed to probe the mechanisms of water exchange reactions in the first hydration shell of the uranyl ion. These atomistic simulations indicate, based on two-dimensional free energy surfaces, that water exchanges follow an associative interchange mechanism. The nature and structure of the water exchange transition states are also determined. The improved potential model is expected to lead to more accurate predictions of uranyl adsorption energies at mineral surfaces using potential-based molecular dynamics simulations.« less

Non-isothermal processes during the drying of bare soil: Model Development and Validation

NASA Astrophysics Data System (ADS)

Sleep, B.; Talebi, A.; O'Carrol, D. M.

2017-12-01

Several coupled liquid water, water vapor, and heat transfer models have been developed either to study non-isothermal processes in the subsurface immediately below the ground surface, or to predict the evaporative flux from the ground surface. Equilibrium phase change between water and gas phases is typically assumed in these models. Recently, a few studies have questioned this assumption and proposed a coupled model considering kinetic phase change. However, none of these models were validated against real field data. In this study, a non-isothermal coupled model incorporating kinetic phase change was developed and examined against the measured data from a green roof test module. The model also incorporated a new surface boundary condition for water vapor transport at the ground surface. The measured field data included soil moisture content and temperature at different depths up to the depth of 15 cm below the ground surface. Lysimeter data were collected to determine the evaporation rates. Short and long wave radiation, wind velocity, air ambient temperature and relative humidity were measured and used as model input. Field data were collected for a period of three months during the warm seasons in south eastern Canada. The model was calibrated using one drying period and then several other drying periods were simulated. In general, the model underestimated the evaporation rates in the early stage of the drying period, however, the cumulative evaporation was in good agreement with the field data. The model predicted the trends in temperature and moisture content at the different depths in the green roof module. The simulated temperature was lower than the measured temperature for most of the simulation time with the maximum difference of 5 ° C. The simulated moisture content changes had the same temporal trend as the lysimeter data for the events simulated.

Water Footprint of Hydroelectricity: A Case Study of Two Large Canadian Boreal Watersheds

NASA Astrophysics Data System (ADS)

Irambona, C.; Music, B.; Nadeau, D.; Mahdi, T. F.; Strachan, I. B.

2015-12-01

20% of Canada's total freshwater is located in the province of Quebec, where 30% of the country's energy is produced from hydropower. Hydroelectric generation uses a considerable amount of water through evaporation from the reservoirs. The blue water footprint is an indicator of the annual freshwater consumption related to hydropower production. Although environmental effects of reservoir impounding have been previously investigated, their impacts on local and regional evapotranspiration are still not well understood due to the lack of long-term observation data. This study aims to assess the blue water footprint of two large hydroelectric systems located in the Canadian boreal forest. To do so, we use hydro-meteorological data from two specially designed climate simulations (a 'no-reservoir' and a 'post-impoundment' simulation) performed by the fifth generation of the Canadian Regional Climate Model (CRCM5) driven by the ERA-Interim reanalysis. Land-surface processes in the CRCM5 are parameterized by the Canadian Land Surface Scheme (CLASS V3.6), while surface fluxes over the water bodies are simulated by the 1-D lake model (Flake). A 'no-reservoir' and a 'post-impoundment' simulation are carried by adjusting the water fraction on the reservoir grids. Both simulations cover a 42 years period (1970-2012) at 0.11° horizontal resolution, consisting of 300 x 300 grid points centered on the province of Quebec. The two watersheds under study (200 000 km² total) are located in Northern Quebec (49-54°N), Canada, where more than 42% of the province power generation capacity is installed with eight reservoirs covering a total area of 10 000 km². A first validation of the 'post-impoundment' simulation is performed using micrometeorological ground observations, complemented with available hydro-meteorological data from Environment Canada weather stations. Then, each reservoir water footprint is calculated using the 'post-impoundment' simulation. Finally, the net evapotranspiration and the pre and post impoundment water budgets are assessed on the watershed scale. Results from this study are expected to be useful for water resources management in Quebec and other similar boreal environments.

Simulation of Martian surface conditions and dust transport

NASA Astrophysics Data System (ADS)

Nørnberg, P.; Merrison, J. P.; Finster, K.; Folkmann, F.; Gunnlaugsson, H. P.; Hansen, A.; Jensen, J.; Kinch, K.; Lomstein, B. Aa.; Mugford, R.

2002-11-01

The suspended atmospheric dust which is also found deposited over most of the Martian globe plays an important (possibly vital) role in shaping the surface environment. It affects the weather (solar flux), water transport and possibly also the electrical properties at the surface. The simulation facilities at Aarhus provide excellent tools for studying the properties of this Martian environment. Much can be learned from such simulations, supporting and often inspiring new investigations of the planet. Electrical charging of a Mars analogue dust is being studied within a wind tunnel simulation aerosol. Here electric fields are used to extract dust from suspension. Although preliminary the results indicate that a large fraction of the dust is charged to a high degree, sufficient to dominate adhesion/cohesion processes. A Mars analogue dust layer has been shown to be an excellent trap for moisture, causing increased humidity in the soil below. This allows the possibility for liquid water to be stable close to the surface (less than 10 cm). This is being investigated in an environment simulator where heat and moisture transport can be studied through layers of Mars analogue dust.

Three-dimensional numerical simulation of water droplet emerging from a gas diffusion layer surface in micro-channels

NASA Astrophysics Data System (ADS)

Ding, Y.; Bi, H. T.; Wilkinson, D. P.

The dynamic formation of water droplets emerging from a gas diffusion layer (GDL) surface in micro-channels was simulated using the volume of fluid (VOF) method. The influence of GDL surface microstructure was investigated by changing the pore diameter and the number of pore openings on the GDL surface. Simulation results show that the microstructure of the GDL surface has a significant impact on the two-phase flow patterns in gas flow channels. For a non-uniform GDL surface, three stages were identified, namely emergence and merging on the GDL surface, accumulation on the channel sidewalls and detachment from the top wall. It was also found that if the pore size is small enough, the flow pattern in the channel does not change with further reduction in the pore diameter. However, the two-phase flow patterns change significantly with the wettability of the GDL surface and sidewalls, but remain the same when the liquid flow rate is reduced by two orders of magnitude from the reference case.

Simulating the fate and transport of nanomaterials in surface waters

EPA Science Inventory

The unique properties of nanomaterials have resulted in their increased production. However, it is unclear how nanomaterials will move and react once released to the environment One approach for addressing possible exposure of nanomaterials in surface waters is by using numerical...

Quantifying the impacts of land surface schemes and dynamic vegetation on the model dependency of projected changes in surface energy and water budgets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Miao; Wang, Guiling; Chen, Haishan

Assessing and quantifying the uncertainties in projected future changes of energy and water budgets over land surface are important steps toward improving our confidence in climate change projections. In our study, the contribution of land surface models to the inter-GCM variation of projected future changes in land surface energy and water fluxes are assessed based on output from 19 global climate models (GCMs) and offline Community Land Model version 4 (CLM4) simulations driven by meteorological forcing from the 19 GCMs. Similar offline simulations using CLM4 with its dynamic vegetation submodel are also conducted to investigate how dynamic vegetation feedback, amore » process that is being added to more earth system models, may amplify or moderate the intermodel variations of projected future changes. Projected changes are quantified as the difference between the 2081–2100 period from the Representative Concentration Pathway 8.5 (RCP8.5) future experiment and the 1981–2000 period from the historical simulation. Under RCP8.5, projected changes in surface water and heat fluxes show a high degree of model dependency across the globe. Although precipitation is very likely to increase in the high latitudes of the Northern Hemisphere, a high degree of model-related uncertainty exists for evapotranspiration, soil water content, and surface runoff, suggesting discrepancy among land surface models (LSMs) in simulating the surface hydrological processes and snow-related processes. Large model-related uncertainties for the surface water budget also exist in the Tropics including southeastern South America and Central Africa. Moreover, these uncertainties would be reduced in the hypothetical scenario of a single near-perfect land surface model being used across all GCMs, suggesting the potential to reduce uncertainties through the use of more consistent approaches toward land surface model development. Under such a scenario, the most significant reduction is likely to be seen in the Northern Hemisphere high latitudes. Including representation of vegetation dynamics is expected to further amplify the model-related uncertainties in projected future changes in surface water and heat fluxes as well as soil moisture content. This is especially the case in the high latitudes of the Northern Hemisphere (e.g., northwestern North America and central North Asia) where the projected vegetation changes are uncertain and in the Tropics (e.g., the Amazon and Congo Basins) where dense vegetation exists. Finally, findings from this study highlight the importance of improving land surface model parameterizations related to soil and snow processes, as well as the importance of improving the accuracy of dynamic vegetation models.« less

Quantifying the impacts of land surface schemes and dynamic vegetation on the model dependency of projected changes in surface energy and water budgets

DOE PAGES

Yu, Miao; Wang, Guiling; Chen, Haishan

2016-03-01

Assessing and quantifying the uncertainties in projected future changes of energy and water budgets over land surface are important steps toward improving our confidence in climate change projections. In our study, the contribution of land surface models to the inter-GCM variation of projected future changes in land surface energy and water fluxes are assessed based on output from 19 global climate models (GCMs) and offline Community Land Model version 4 (CLM4) simulations driven by meteorological forcing from the 19 GCMs. Similar offline simulations using CLM4 with its dynamic vegetation submodel are also conducted to investigate how dynamic vegetation feedback, amore » process that is being added to more earth system models, may amplify or moderate the intermodel variations of projected future changes. Projected changes are quantified as the difference between the 2081–2100 period from the Representative Concentration Pathway 8.5 (RCP8.5) future experiment and the 1981–2000 period from the historical simulation. Under RCP8.5, projected changes in surface water and heat fluxes show a high degree of model dependency across the globe. Although precipitation is very likely to increase in the high latitudes of the Northern Hemisphere, a high degree of model-related uncertainty exists for evapotranspiration, soil water content, and surface runoff, suggesting discrepancy among land surface models (LSMs) in simulating the surface hydrological processes and snow-related processes. Large model-related uncertainties for the surface water budget also exist in the Tropics including southeastern South America and Central Africa. Moreover, these uncertainties would be reduced in the hypothetical scenario of a single near-perfect land surface model being used across all GCMs, suggesting the potential to reduce uncertainties through the use of more consistent approaches toward land surface model development. Under such a scenario, the most significant reduction is likely to be seen in the Northern Hemisphere high latitudes. Including representation of vegetation dynamics is expected to further amplify the model-related uncertainties in projected future changes in surface water and heat fluxes as well as soil moisture content. This is especially the case in the high latitudes of the Northern Hemisphere (e.g., northwestern North America and central North Asia) where the projected vegetation changes are uncertain and in the Tropics (e.g., the Amazon and Congo Basins) where dense vegetation exists. Finally, findings from this study highlight the importance of improving land surface model parameterizations related to soil and snow processes, as well as the importance of improving the accuracy of dynamic vegetation models.« less

Influence of urban surface properties and rainfall characteristics on surface water flood outputs - insights from a physical modelling environment

NASA Astrophysics Data System (ADS)

Green, Daniel; Pattison, Ian; Yu, Dapeng

2017-04-01

Surface water (pluvial) flooding occurs when excess rainfall from intense precipitation events is unable to infiltrate into the subsurface or drain via natural or artificial drainage channels. Surface water flood events pose a major hazard to urban regions across the world, with nearly two thirds of flood damages in the UK being caused by surface water flood events. The perceived risk of surface water flooding appears to have increased in recent years due to several factors, including (i) precipitation increases associated with climatic change and variability; (ii) population growth meaning more people are occupying flood risk areas, and; (iii) land-use changes. Because urban areas are often associated with a high proportion of impermeable land-uses (e.g. tarmacked or paved surfaces and buildings) and a reduced coverage of vegetated, permeable surfaces, urban surface water flood risk during high intensity precipitation events is often exacerbated. To investigate the influence of urbanisation and terrestrial factors on surface water flood outputs, rainfall intensity, catchment slope, permeability, building density/layout scenarios were designed within a novel, 9m2 physical modelling environment. The two-tiered physical model used consists of (i) a low-cost, nozzle-type rainfall simulator component which is able to simulate consistent, uniformly distributed rainfall events of varying duration and intensity, and; (ii) a reconfigurable, modular plot surface. All experiments within the physical modelling environment were subjected to a spatiotemporally uniform 45-minute simulated rainfall event, while terrestrial factors on the physical model plot surface were altered systematically to investigate their hydrological response on modelled outflow and depth profiles. Results from the closed, controlled physical modelling experiments suggest that meteorological factors, such as the duration and intensity of simulated rainfall, and terrestrial factors, such as model slope, surface permeability and building density have a significant influence on physical model hydrological outputs. For example, changes in building density across the urban model catchment are shown to result in hydrographs having (i) a more rapid rising limb; (ii) higher peak discharges; (iii) a reduction in the total hydrograph time, and; (iv) a faster falling limb, with the dense building scenario having a 22% increase in peak discharge when compared to the no building scenario. Furthermore, the layout of buildings across the plot surface and their proximity to the outflow unit (i.e. downstream, upstream or to the side of the physical model outlet) is shown to influence outflow hydrograph response, with downstream concentrated building scenarios resulting in a delay in hydrograph onset time and a reduction in the time of the total outflow hydrograph event.

Behavior of Agricultural water users induced hydro-climatic cycle change in Heihe River Basin, in the northwest of china

NASA Astrophysics Data System (ADS)

Wu, F.; Deng, X.; Cai, X.; Zhang, X.; Zhang, Q.

2017-12-01

Water allocation unbalance is the most important driving force of ecological degradation in the Heihe River Basin, where it seems the lifeblood of environment and human society. Water commute complex and frequent in soil, atmosphere, surface and ground face. The balance analysis of Water's transformation based on the WRF (Weather Research Forecasting) and SWAT (Soil and Water Assessment Tool) simulations, puts forward the application of land governance in arid and semi-arid region. In this study, we designed an irrigation scheme using local field experiences and incorporated the irrigation scheme into WRF/Noah-MP model. Then, to test the effects of irrigation scheme on performance of WRF/Noah-MP model, we carried out two simulations with the Heihe watershed, Northwest China, as a case study area. Firstly, the irrigation simulation is meanly about 860 mm across all of 671 cropland grid cells within the Heihe watershed and gradually increases from about 500 mm nearby the foot of Qilian Mountain to the maximum about 1500 mm in the middle and lower reach of Heihe River. Both of regional mean value and spatial heterogeneity are close to ground measurements. Secondly, the irrigation simulation dramatically reduced the mean bias of specified humidity to -0.47 g kg-1 (accounting for 6.0% of observation) and RMSE of temperature to 0.47 °C, respectively, since the irrigation enhanced the surface latent heat and weakened sensible heat to atmosphere. Thirdly, Across the 8 agricultural sites, the correlation coefficient and RMSE increased from 0.75 to 0.80. Finally, we found the surface runoff will increase by 0.46% with SWAT model at irrigation months. Therefore, the irrigation may led to expansion of cultivated land through transformation from groundwater to surface water at some degree. Water authorities should strengthen the tough water management measures to implement measures of total quantity control and raise the efficiency of water resources.

DFT simulations of water adsorption and activation on low-index α-Ga2O3 surfaces.

PubMed

Zhou, Xin; Hensen, Emiel J M; van Santen, Rutger A; Li, Can

2014-06-02

Density functional theory (DFT) calculations are used to explore water adsorption and activation on different α-Ga2O3 surfaces, namely (001), (100), (110), and (012). The geometries and binding energies of molecular and dissociative adsorption are studied as a function of coverage. The simulations reveal that dissociative water adsorption on all the studied low-index surfaces are thermodynamically favorable. Analysis of surface energies suggests that the most preferentially exposed surface is (012). The contribution of surface relaxation to the respective surface energies is significant. Calculations of electron local density of states indicate that the electron-energy band gaps for the four investigated surfaces appears to be less related to the difference in coordinative unsaturation of the surface atoms, but rather to changes in the ionicity of the surface chemical bonds. The electrochemical computation is used to investigate the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) on α-Ga2O3 surfaces. Our results indicate that the (100) and (110) surfaces, which have low stability, are the most favorable ones for HER and OER, respectively. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Implementation and use of direct-flow connections in a coupled ground-water and surface-water model

USGS Publications Warehouse

Swain, Eric D.

1994-01-01

The U.S. Geological Survey's MODFLOW finite-difference ground-water flow model has been coupled with three surface-water packages - the MODBRANCH, River, and Stream packages - to simulate surface water and its interaction with ground water. Prior to the development of the coupling packages, the only interaction between these modeling packages was that leakage values could be passed between MODFLOW and the three surface-water packages. To facilitate wider and more flexible uses of the models, a computer program was developed and added to MODFLOW to allow direct flows or stages to be passed between any of the packages and MODFLOW. The flows or stages calculated in one package can be set as boundary discharges or stages to be used in another package. Several modeling packages can be used in the same simulation depending upon the level of sophistication needed in the various reaches being modeled. This computer program is especially useful when any of the River, Stream, or MODBRANCH packages are used to model a river flowing directly into or out of wetlands in direct connection with the aquifer and represented in the model as an aquifer block. A field case study is shown to illustrate an application.

Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects

DOE PAGES

Greathouse, J. A.; Cygan, R. T.; Fredrich, J. T.; ...

2017-09-28

Molecular simulations of the adsorption of representative organic molecules onto the basal surfaces of various clay minerals were used to assess the mechanisms of enhanced oil recovery associated with salinity changes and water flooding. Simulations at the density functional theory (DFT) and classical levels provide insights into the molecular structure, binding energy, and interfacial behavior of saturate, aromatic, and resin molecules near clay mineral surfaces. Periodic DFT calculations reveal binding geometries and ion pairing mechanisms at mineral surfaces while also providing a basis for validating the classical force field approach. Through classical molecular dynamics simulations, the influence of aqueous cationsmore » at the interface and the role of water solvation are examined to better evaluate the dynamical nature of cation-organic complexes and their co-adsorption onto the clay surfaces. The extent of adsorption is controlled by the hydrophilic nature and layer charge of the clay mineral. All organic species studied showed preferential adsorption on hydrophobic mineral surfaces. However, the anionic form of the resin (decahydro-2-naphthoic acid)—expected to be prevalent at near-neutral pH conditions in petroleum reservoirs—readily adsorbs to the hydrophilic kaolinite surface through a combination of cation pairing and hydrogen bonding with surface hydroxyl groups. Analysis of cation-organic pairing in both the adsorbed and desorbed states reveals a strong preference for organic anions to coordinate with divalent calcium ions rather than monovalent sodium ions, lending support to current theories regarding low-salinity water flooding.« less

Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Greathouse, J. A.; Cygan, R. T.; Fredrich, J. T.

Molecular simulations of the adsorption of representative organic molecules onto the basal surfaces of various clay minerals were used to assess the mechanisms of enhanced oil recovery associated with salinity changes and water flooding. Simulations at the density functional theory (DFT) and classical levels provide insights into the molecular structure, binding energy, and interfacial behavior of saturate, aromatic, and resin molecules near clay mineral surfaces. Periodic DFT calculations reveal binding geometries and ion pairing mechanisms at mineral surfaces while also providing a basis for validating the classical force field approach. Through classical molecular dynamics simulations, the influence of aqueous cationsmore » at the interface and the role of water solvation are examined to better evaluate the dynamical nature of cation-organic complexes and their co-adsorption onto the clay surfaces. The extent of adsorption is controlled by the hydrophilic nature and layer charge of the clay mineral. All organic species studied showed preferential adsorption on hydrophobic mineral surfaces. However, the anionic form of the resin (decahydro-2-naphthoic acid)—expected to be prevalent at near-neutral pH conditions in petroleum reservoirs—readily adsorbs to the hydrophilic kaolinite surface through a combination of cation pairing and hydrogen bonding with surface hydroxyl groups. Analysis of cation-organic pairing in both the adsorbed and desorbed states reveals a strong preference for organic anions to coordinate with divalent calcium ions rather than monovalent sodium ions, lending support to current theories regarding low-salinity water flooding.« less

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream-aquifer-land interactions (CP v1.0)

NASA Astrophysics Data System (ADS)

Bisht, Gautam; Huang, Maoyi; Zhou, Tian; Chen, Xingyuan; Dai, Heng; Hammond, Glenn E.; Riley, William J.; Downs, Janelle L.; Liu, Ying; Zachara, John M.

2017-12-01

A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year period to evaluate the impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater-river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater-river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater-river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

DOE PAGES

Bisht, Gautam; Huang, Maoyi; Zhou, Tian; ...

2017-12-12

A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year periodmore » to evaluate the impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater–river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater–river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater–river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.« less

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bisht, Gautam; Huang, Maoyi; Zhou, Tian

A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year period to evaluate themore » impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater–river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater–river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater–river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.« less

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

DOE PAGES

Bisht, Gautam; Huang, Maoyi; Zhou, Tian; ...

2017-01-01

A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year period to evaluate themore » impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater–river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater–river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater–river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.« less

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bisht, Gautam; Huang, Maoyi; Zhou, Tian

A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year periodmore » to evaluate the impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater–river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater–river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater–river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.« less

Enhancing the water management schemes of H08 global hydrological model to attribute human water use to six major water sources

NASA Astrophysics Data System (ADS)

Hanasaki, N.; Yoshikawa, S.; Pokhrel, Y. N.; Kanae, S.

2017-12-01

Humans abstract water from various sources to sustain their livelihood and society. Some global hydrological models (GHMs) include explicit schemes of human water management, but the representation and performance of these schemes remain limited. We substantially enhanced the human water management schemes of the H08 GHM by incorporating the latest data and techniques. The model enables us to estimate water abstraction from six major water sources, namely, river flow regulated by global reservoirs (i.e., reservoirs regulating the flow of the world's major rivers), aqueduct water transfer, local reservoirs, seawater desalination, renewable groundwater, and nonrenewable groundwater. All the interactions were simulated in a single computer program and the water balance was always strictly closed at any place and time during the simulation period. Using this model, we first conducted a historical global hydrological simulation at a spatial resolution of 0.5 x 0.5 degree to specify the sources of water for humanity. The results indicated that, in 2000, of the 3628 km3yr-1 global freshwater requirement, 2839 km3yr-1 was taken from surface water and 789 km3yr-1 from groundwater. Streamflow, aqueduct water transfer, local reservoirs, and seawater desalination accounted for 1786, 199, 106, and 1.8 km3yr-1 of the surface water, respectively. The remaining 747 km3yr-1 freshwater requirement was unmet, or surface water was not available when and where it was needed in our simulation. Renewable and nonrenewable groundwater accounted for 607 and 182 km3yr-1 of the groundwater total, respectively. Second, we evaluated the water stress using our simulations and contrasted it with earlier global assessments based on empirical water scarcity indicators, namely, the Withdrawal to Availability ratio and the Falkenmark index (annual renewable water resources per capita). We found that inclusion of water infrastructures in our model diminished water stress in some parts of the world, on the other hand, daily evaluation of water supply and demand highlighted the temporal/seasonal water deficit due to their variations. The enhanced model is potentially useful for quantitative understanding of the global hydrological cycles including human activities and advancement of global water resources assessment.

Simulating Multiwalled Carbon Nanotube Transport in Surface Water Systems Using the Water Quality Analysis Simulation Program (WASP)

EPA Science Inventory

Under the Toxic Substances Control Act (TSCA), the Environmental Protection Agency (EPA) is required to perform new chemical reviews of nanomaterials identified in premanufacture notices. However, environmental fate models developed for traditional contaminants are limited in the...

Simulation of hydraulic characteristics in the white sturgeon spawning habitat of the Kootenai River near Bonners Ferry, Idaho

USGS Publications Warehouse

Berenbrock, Charles

2005-01-01

Hydraulic characterization of the Kootenai River, especially in the white sturgeon spawning habitat reach, is needed by the Kootenai River White Sturgeon Recovery Team to promote hydraulic conditions that improve spawning conditions for the white sturgeon (Acipenser transmontanus) in the Kootenai River. The decreasing population and spawning failure of white sturgeon has led to much concern. Few wild juvenile sturgeons are found in the river today. Determining the location of the transition between backwater and free-flowing water in the Kootenai River is a primary focus for biologists who believe that hydraulic changes at the transition affect the location where the sturgeon choose to spawn. The Kootenai River begins in British Columbia, Canada, and flows through Montana, Idaho, and back into British Columbia. The 65.6-mile reach of the Kootenai River in Idaho was studied. The study area encompasses the white sturgeon spawning reach that has been designated as a critical habitat. A one-dimensional hydraulic-flow model of the study reach was developed, calibrated, and used to develop relations between hydraulic characteristics and water-surface elevation, discharge, velocity, and backwater extent. The model used 164 cross sections, most of which came from a previous river survey conducted in 2002-03. The model was calibrated to water-surface elevations at specific discharges at five gaging stations. Calibrated water-surface elevations ranged from about 1,743 to about 1,759 feet, and discharges used in calibration ranged from 5,000 to 47,500 cubic feet per second. Model calibration was considered acceptable when the difference between measured and simulated water-surface elevations was ?0.15 foot or less. Measured and simulated average velocities also were compared. These comparisons indicated agreement between measured and simulated values. The location of the transition between backwater and free-flowing water was determined using the calibrated model. The model was used to simulate hydraulic characteristics for a range of water-surface elevations from 1,741 to 1,762 feet and discharges from 4,000 to 75,000 cubic feet per second. These simulated hydraulic characteristics were used to develop a three-parameter relation-discharge in the study reach, water-surface elevation at Kootenai River at Porthill gaging station (12322000), and the location of the transition between backwater and free-flowing water. Simulated hydraulic characteristics produced backwater locations ranging from river mile (RM) 105.6 (Porthill) to RM 158 (near Crossport), a span of about 52 miles. However, backwater locations from measured data ranged primarily from RM 152 to RM 157, a 5-mile span. The average backwater location from measured data was at about RM 154. Three-parameter relations also were developed for determining the amount of discharge in the Shorty Island side channel and average velocity at selected cross sections in the study reach. Simulated discharge for the side channel relative to measured data ranged from 0 to about 5,500 cubic feet per second, and simulated average velocity relative to measured data ranged from 0 to about 3.5 feet per second. Relations using other hydraulic, sediment/incipient motion, ecological, and biological characteristics also could be developed. The relations also can be used in real time by accessing data from the Web. Discharge and stage data for two gaging stations, Tribal Hatchery (12310100) and Porthill (12322500), are available from the Idaho U.S. Geological Survey web page (URL: http://waterdata.usgs.gov/id/nwis/current/?type=flow). Because the coordinate axes of the three-parameter relations use discharge from the Tribal Hatchery gaging station and water-surface elevation from the Porthill gaging station, the location of the transition between backwater and free-flowing water can be determined for current conditions using the real-time data. Similarly, discharge in the Shorty Island side channel and (or) average velocity at selected cross sections also can be determined for current conditions.

Simulated Water-Management Alternatives Using the Modular Modeling System for the Methow River Basin, Washington

USGS Publications Warehouse

Konrad, Christopher P.

2004-01-01

A precipitation-runoff model for the Methow River Basin was used to simulate six alternatives: (1) baseline of current flow, (2) line irrigation canals to limit seepage losses, (3) increase surface-water diversions through unlined canals for aquifer recharge, (4) convert from surface-water to ground-water resources to supply water for irrigation, and (5) reduce tree density in forested headwater catchments, and (6) natural flow. Daily streamflow from October 1, 1959, to September 30, 2001 (water years 1960?2001) was simulated. Lining irrigation canals (alternative 2) increased flows in the Chewuch, Twisp, and the Methow (upstream and at Twisp) Rivers during September because of lower diversion rates, but not in the Methow River near Pateros. Increasing diversions for aquifer recharge (alternative 3) increased streamflow from September into January, but reduced streamflow earlier in the summer. Conversion of surface-water diversions to ground-water wells (alternative 4) resulted in the largest increase in September streamflow of any alternative, but also marginally lower January flows (at most -8 percent in the 90-percent exceedence value). Forest-cover reduction (alternative 5) produced large increases in streamflow during high-flow periods in May and June and earlier onset of high flows and small increases in January streamflows. September streamflows were largely unaffected by alternative 5. Natural streamflow (alternative 6) was higher in September and lower in January than the baseline alternative.

Integrating remotely sensed surface water extent into continental scale hydrology.

PubMed

Revilla-Romero, Beatriz; Wanders, Niko; Burek, Peter; Salamon, Peter; de Roo, Ad

2016-12-01

In hydrological forecasting, data assimilation techniques are employed to improve estimates of initial conditions to update incorrect model states with observational data. However, the limited availability of continuous and up-to-date ground streamflow data is one of the main constraints for large-scale flood forecasting models. This is the first study that assess the impact of assimilating daily remotely sensed surface water extent at a 0.1° × 0.1° spatial resolution derived from the Global Flood Detection System (GFDS) into a global rainfall-runoff including large ungauged areas at the continental spatial scale in Africa and South America. Surface water extent is observed using a range of passive microwave remote sensors. The methodology uses the brightness temperature as water bodies have a lower emissivity. In a time series, the satellite signal is expected to vary with changes in water surface, and anomalies can be correlated with flood events. The Ensemble Kalman Filter (EnKF) is a Monte-Carlo implementation of data assimilation and used here by applying random sampling perturbations to the precipitation inputs to account for uncertainty obtaining ensemble streamflow simulations from the LISFLOOD model. Results of the updated streamflow simulation are compared to baseline simulations, without assimilation of the satellite-derived surface water extent. Validation is done in over 100 in situ river gauges using daily streamflow observations in the African and South American continent over a one year period. Some of the more commonly used metrics in hydrology were calculated: KGE', NSE, PBIAS%, R 2 , RMSE, and VE. Results show that, for example, NSE score improved on 61 out of 101 stations obtaining significant improvements in both the timing and volume of the flow peaks. Whereas the validation at gauges located in lowland jungle obtained poorest performance mainly due to the closed forest influence on the satellite signal retrieval. The conclusion is that remotely sensed surface water extent holds potential for improving rainfall-runoff streamflow simulations, potentially leading to a better forecast of the peak flow.

Corrosion protection of reusable surgical instruments.

PubMed

Shah, Sadiq; Bernardo, Mildred

2002-01-01

To understand the corrosion properties of surgical scissors, 416 stainless steel disks and custom electrodes were used as simulated surfaces under various conditions. These simulated surfaces were exposed to tap water and 400-ppm synthetic hard water as Ca2CO3 under different conditions. The samples were evaluated by various techniques for corrosion potential and the impact of environmental conditions on the integrity of the passive film. The electrodes were used to monitor the corrosion behavior by potentiodynamic polarization technique in water both in the presence and absence of a cleaning product. The surface topography of the 416 stainless steel disks was characterized by visual observations and scanning electron microscopy (SEM), and the surface chemistry of the passive film on the surface of the scissors was characterized by x-ray photoelectron spectroscopy (XPS). The results suggest that surgical instruments made from 416 stainless steel are not susceptible to uniform corrosion; however, they do undergo localized corrosion. The use of suitable cleaning products can offer protection against localized corrosion during the cleaning step. More importantly, the use of potentiodynamic polarization techniques allowed for a quick and convenient approach to evaluate the corrosion properties of surgical instruments under a variety of simulated-use environmental conditions.

Forward-looking Assimilation of MODIS-derived Snow Covered Area into a Land Surface Model

NASA Technical Reports Server (NTRS)

Zaitchik, Benjamin F.; Rodell, Matthew

2008-01-01

Snow cover over land has a significant impact on the surface radiation budget, turbulent energy fluxes to the atmosphere, and local hydrological fluxes. For this reason, inaccuracies in the representation of snow covered area (SCA) within a land surface model (LSM) can lead to substantial errors in both offline and coupled simulations. Data assimilation algorithms have the potential to address this problem. However, the assimilation of SCA observations is complicated by an information deficit in the observation SCA indicates only the presence or absence of snow, and not snow volume and by the fact that assimilated SCA observations can introduce inconsistencies with atmospheric forcing data, leading to non-physical artifacts in the local water balance. In this paper we present a novel assimilation algorithm that introduces MODIS SCA observations to the Noah LSM in global, uncoupled simulations. The algorithm utilizes observations from up to 72 hours ahead of the model simulation in order to correct against emerging errors in the simulation of snow cover while preserving the local hydrologic balance. This is accomplished by using future snow observations to adjust air temperature and, when necessary, precipitation within the LSM. In global, offline integrations, this new assimilation algorithm provided improved simulation of SCA and snow water equivalent relative to open loop integrations and integrations that used an earlier SCA assimilation algorithm. These improvements, in turn, influenced the simulation of surface water and energy fluxes both during the snow season and, in some regions, on into the following spring.

Thermophoretically driven water droplets on graphene and boron nitride surfaces.

PubMed

Rajegowda, Rakesh; Kannam, Sridhar Kumar; Hartkamp, Remco; Sathian, Sarith P

2018-05-25

We investigate thermally driven water droplet transport on graphene and hexagonal boron nitride (h-BN) surfaces using molecular dynamics simulations. The two surfaces considered here have different wettabilities with a significant difference in the mode of droplet transport. The water droplet travels along a straighter path on the h-BN sheet than on graphene. The h-BN surface produced a higher driving force on the droplet than the graphene surface. The water droplet is found to move faster on h-BN surface compared to graphene surface. The instantaneous contact angle was monitored as a measure of droplet deformation during thermal transport. The characteristics of the droplet motion on both surfaces is determined through the moment scaling spectrum. The water droplet on h-BN surface showed the attributes of the super-diffusive process, whereas it was sub-diffusive on the graphene surface.

Environmental Flow for Sungai Johor Estuary

NASA Astrophysics Data System (ADS)

Adilah, A. Kadir; Zulkifli, Yusop; Zainura, Z. Noor; Bakhiah, Baharim N.

2018-03-01

Sungai Johor estuary is a vital water body in the south of Johor and greatly affects the water quality in the Johor Straits. In the development of the hydrodynamic and water quality models for Sungai Johor estuary, the Environmental Fluid Dynamics Code (EFDC) model was selected. In this application, the EFDC hydrodynamic model was configured to simulate time varying surface elevation, velocity, salinity, and water temperature. The EFDC water quality model was configured to simulate dissolved oxygen (DO), dissolved organic carbon (DOC), chemical oxygen demand (COD), ammoniacal nitrogen (NH3-N), nitrate nitrogen (NO3-N), phosphate (PO4), and Chlorophyll a. The hydrodynamic and water quality model calibration was performed utilizing a set of site specific data acquired in January 2008. The simulated water temperature, salinity and DO showed good and fairly good agreement with observations. The calculated correlation coefficients between computed and observed temperature and salinity were lower compared with the water level. Sensitivity analysis was performed on hydrodynamic and water quality models input parameters to quantify their impact on modeling results such as water surface elevation, salinity and dissolved oxygen concentration. It is anticipated and recommended that the development of this model be continued to synthesize additional field data into the modeling process.

Improved global simulation of groundwater-ecosystem interactions via tight coupling of a dynamic global ecosystem model and a global hydrological model

NASA Astrophysics Data System (ADS)

Braakhekke, Maarten; Rebel, Karin; Dekker, Stefan; Smith, Benjamin; Sutanudjaja, Edwin; van Beek, Rens; van Kampenhout, Leo; Wassen, Martin

2017-04-01

In up to 30% of the global land surface ecosystems are potentially influenced by the presence of a shallow groundwater table. In these regions upward water flux by capillary rise increases soil moisture availability in the root zone, which has a strong effect on evapotranspiration, vegetation dynamics, and fluxes of carbon and nitrogen. Most global hydrological models and several land surface models simulate groundwater table dynamics and their effects on land surface processes. However, these models typically have relatively simplistic representation of vegetation and do not consider changes in vegetation type and structure. Dynamic global vegetation models (DGVMs), describe land surface from an ecological perspective, combining detailed description of vegetation dynamics and structure, and biogeochemical processes and are thus more appropriate to simulate the ecological and biogeochemical effects of groundwater interactions. However, currently virtually all DGVMs ignore these effects, assuming that water tables are too deep to affect soil moisture in the root zone. We have implemented a tight coupling between the dynamic global ecosystem model LPJ-GUESS and the global hydrological model PCR-GLOBWB, which explicitly simulates groundwater dynamics. This coupled model allows us to explicitly account for groundwater effects on terrestrial ecosystem processes at global scale. Results of global simulations indicate that groundwater strongly influences fluxes of water, carbon and nitrogen, in many regions, adding up to a considerable effect at the global scale.

Assessment of the water and energy budget simulation of three land surface models: CLM4.5, CoLM2014, and CoLM2005

NASA Astrophysics Data System (ADS)

Li, C.; Lu, H.; Wen, X.

2015-12-01

Land surface model (LSM), which simulates energy, water and momentum exchanges between land and atmosphere, is an important component of Earth System Models (ESM). As shown in CMIP5, different ESMs usually use different LSMs and represent various land surface status. In order to select a land surface model which could be embedded into the ESM developed in Tsinghua University, we firstly evaluate the performance of three LSMs: Community Land Model (CLM4.5) and two different versions of Common Land Model (CoLM2005 and CoLM2014). All of three models were driven by CRUNCEP data and simulation results from 1980 to 2010 were used in this study. Diagnostic data provided by NCAR, global latent and sensible heat flux map estimated by Jung, net radiation from SRB, and in situ observation collected from FluxNet were used as reference data. Two variables, surface runoff and snow depth, were used for evaluating the model performance in water budget simulation, while three variables including net radiation, sensible heat, and latent heat were used for assessing energy budget simulation. For 30 years averaged runoff, global average value of Colm2014 is 0.44mm/day and close to the diagnostic value of 0.75 mm/day, while that of Colm2005 is 0.44mm/day and that of CLM is 0.20mm/day. For snow depth simulation, three models all have overestimation in the Northern Hemisphere and underestimation in the Southern Hemisphere compare to diagnostic data. For 30 years energy budget simulation, at global scale, CoLM2005 performs best in latent heat estimation, CoLM2014 performs best in sensible heat simulation, and CoLM2005 and CoLM2014 make similar performance in net radiation estimation but is still better than CLM. At regional and local scale, comparing to the four years average of flux tower observation, RMSE of CoLM2005 is the smallest for latent heat (9.717 W/m2) , and for sensible heat simulation, RMSE of CoLM2005 (13.048 W/m2) is slightly greater than CLM(10.767 W/m2) but still better than CoLM2014(30.085 W/m2). Our analysis shows that both CoLM 2005 and CoLM 2014 are able to reproduce comparable land surface water and energy fluxes. It implies that the ESM developed in Tsinghua University may use CoLM, a LSM developed and maintained in China, as the land surface component. .

Molecular dynamics simulation of water at mineral surfaces: Structure, dynamics, energetics and hydrogen bonding

NASA Astrophysics Data System (ADS)

Kalinichev, A. G.; Wang, J.; Kirkpatrick, R.

2006-05-01

Fundamental molecular-level understanding of the properties of aqueous mineral interfaces is of great importance for many geochemical and environmental systems. Interaction between water and mineral surfaces substantially affects the properties of both phases, including the reactivity and functionality of the substrate surface, and the structure, dynamics, and energetics of the near surface aqueous phase. Experimental studies of interfacial water structure and dynamics using surface-sensitive techniques such as sum-frequency vibrational spectroscopy or X-ray and neutron reflectivity are not always possible for many practically important substrates, and their results often require interpretation concerning the atomistic mechanisms responsible for the observed behavior. Molecular computer simulations can provide new insight into the underlying molecular- level relationships between the inorganic substrate structure and composition and the structure, ordering, and dynamics of interfacial water. We have performed a series of molecular dynamics (MD) computer simulations of aqueous interfaces with several silicates (quartz, muscovite, and talc) and hydroxides (brucite, portlandite, gibbsite, Ca/Al and Mg/Al double hydroxides) to quantify the effects of the substrate mineral structure and composition on the structural, transport, and thermodynamic properties of water on these mineral surfaces. Due to the prevalent effects of the development of well-interconnected H-bonding networks across the mineral- water interfaces, all the hydroxide surfaces (including a fully hydroxylated quartz surface) show very similar H2O density profiles perpendicular to the interface. However, the predominant orientations of the interfacial H2O molecules and their detailed 2-dimensional near-surface structure and dynamics parallel to the interface are quite different reflecting the differences in the substrate structural charge distribution and the density and orientations of the surface OH groups. The H2O density profiles and other structural and dynamic characteristics of water at the two siloxane surfaces are very different from each other and from the hydroxide surfaces, since the muscovite surface is negatively charged and hydrophilic, while the talc surface is electrostatically neutral and hydrophobic. In general, at hydrophilic neutral surfaces both donating and accepting H-bonds from the H2O molecules are contributing to the development of the interfacial H-bond network, whereas at hydrophilic but charged surfaces only accepting or donating H-bonds with H2O molecules are possible. At the hydrophobic talc surface H-bonds among H2O molecules dominate the interfacial H-bond network and the water-surface interactions are very weak. The first water layer at all substrates is well ordered parallel to the surface, reflecting substrate crystal structures and indicating the reduced translational and orientational mobility of interfacial H2O molecules. At longer time scale (~100ps) their dynamics can be decomposed into a slow, virtually frozen, regime due to the substrate- bound H2O and a faster regime of almost free water reflecting the dynamics far from the surface. At shorter times (>10ps) the two dynamical regimes are superimposed. The much higher ordering of interfacial water (compared to bulk liquid) can not be adequately described as simply "ice-like". To some extent, it rather resembles the behavior of supercooled water.

Combining groundwater quality analysis and a numerical flow simulation for spatially establishing utilization strategies for groundwater and surface water in the Pingtung Plain

NASA Astrophysics Data System (ADS)

Jang, Cheng-Shin; Chen, Ching-Fang; Liang, Ching-Ping; Chen, Jui-Sheng

2016-02-01

Overexploitation of groundwater is a common problem in the Pingtung Plain area of Taiwan, resulting in substantial drawdown of groundwater levels as well as the occurrence of severe seawater intrusion and land subsidence. Measures need to be taken to preserve these valuable groundwater resources. This study seeks to spatially determine the most suitable locations for the use of surface water on this plain instead of extracting groundwater for drinking, irrigation, and aquaculture purposes based on information obtained by combining groundwater quality analysis and a numerical flow simulation assuming the planning of manmade lakes and reservoirs to the increase of water supply. The multivariate indicator kriging method is first used to estimate occurrence probabilities, and to rank townships as suitable or unsuitable for groundwater utilization according to water quality standards for drinking, irrigation, and aquaculture. A numerical model of groundwater flow (MODFLOW) is adopted to quantify the recovery of groundwater levels in townships after model calibration when groundwater for drinking and agricultural demands has been replaced by surface water. Finally, townships with poor groundwater quality and significant increases in groundwater levels in the Pingtung Plain are prioritized for the groundwater conservation planning based on the combined assessment of groundwater quality and quantity. The results of this study indicate that the integration of groundwater quality analysis and the numerical flow simulation is capable of establishing sound strategies for joint groundwater and surface water use. Six southeastern townships are found to be suitable locations for replacing groundwater with surface water from manmade lakes or reservoirs to meet drinking, irrigation, and aquaculture demands.

Wetting and evaporation of salt-water nanodroplets: A molecular dynamics investigation.

PubMed

Zhang, Jun; Borg, Matthew K; Sefiane, Khellil; Reese, Jason M

2015-11-01

We employ molecular dynamics simulations to study the wetting and evaporation of salt-water nanodroplets on platinum surfaces. Our results show that the contact angle of the droplets increases with the salt concentration. To verify this, a second simulation system of a thin salt-water film on a platinum surface is used to calculate the various surface tensions. We find that both the solid-liquid and liquid-vapor surface tensions increase with salt concentration and as a result these cause an increase in the contact angle. However, the evaporation rate of salt-water droplets decreases as the salt concentration increases, due to the hydration of salt ions. When the water molecules have all evaporated from the droplet, two forms of salt crystals are deposited, clump and ringlike, depending on the solid-liquid interaction strength and the evaporation rate. To form salt crystals in a ring, it is crucial that there is a pinned stage in the evaporation process, during which salt ions can move from the center to the rim of the droplets. With a stronger solid-liquid interaction strength, a slower evaporation rate, and a higher salt concentration, a complete salt crystal ring can be deposited on the surface.

Impact of transient stream flow on water exchange and reactions in the hyporheic zone of an in-stream gravel bar

NASA Astrophysics Data System (ADS)

Trauth, Nico; Schmidt, Christian; Fleckenstein, Jan H.

2015-04-01

Groundwater-surface water exchange is an important process that can facilitate the degradation of critical substances like nitrogen-species and contaminants, supporting a healthy status of the aquatic ecosystem. In our study, we simulate water exchange, solute transport and reactions within a natural in-stream gravel bar using a coupled surface and subsurface numerical model. Stream water flow is simulated by computational fluid dynamics software that provides hydraulic head distributions at the streambed, which are used as an upper boundary condition for a groundwater model. In the groundwater model water exchange, solute transport, aerobic respiration and denitrification in the subsurface are simulated. Ambient groundwater flow is introduced by lateral upstream and downstream hydraulic head boundaries that generate neutral, losing or gaining stream conditions. Stream water transports dissolved oxygen, organic carbon (as the dominant electron donor) and nitrate into the subsurface, whereas an additional nitrate source exists in the ambient groundwater. Scenarios of stream flow events varying in duration and stream stage are simulated and compared with steady state scenarios with respect to water fluxes, residence times and the solute turn-over rates. Results show, that water exchange and solute turn-over rates highly depend on the interplay between event characteristics and ambient groundwater levels. For scenarios, where the stream flow event shifts the hydraulic system to a net-neutral hydraulic gradient between the average stream stage and the ambient groundwater level (minimal exchange between ground- and surface water), solute consumption is higher, compared to the steady losing or gaining case. In contrast, events that induce strong losing conditions lead to a lower potential of solute consumption.

The One-Water Hydrologic Flow Model - The next generation in fully integrated hydrologic simulation software

NASA Astrophysics Data System (ADS)

Boyce, S. E.; Hanson, R. T.

2015-12-01

The One-Water Hydrologic Flow Model (MF-OWHM) is a MODFLOW-based integrated hydrologic flow model that is the most complete version, to date, of the MODFLOW family of hydrologic simulators needed for the analysis of a broad range of conjunctive-use issues. MF-OWHM fully links the movement and use of groundwater, surface water, and imported water for consumption by agriculture and natural vegetation on the landscape, and for potable and other uses within a supply-and-demand framework. MF-OWHM is based on the Farm Process for MODFLOW-2005 combined with Local Grid Refinement, Streamflow Routing, Surface-water Routing Process, Seawater Intrusion, Riparian Evapotranspiration, and the Newton-Raphson solver. MF-OWHM also includes linkages for deformation-, flow-, and head-dependent flows; additional observation and parameter options for higher-order calibrations; and redesigned code for facilitation of self-updating models and faster simulation run times. The next version of MF-OWHM, currently under development, will include a new surface-water operations module that simulates dynamic reservoir operations, the conduit flow process for karst aquifers and leaky pipe networks, a new subsidence and aquifer compaction package, and additional features and enhancements to enable more integration and cross communication between traditional MODFLOW packages. By retaining and tracking the water within the hydrosphere, MF-OWHM accounts for "all of the water everywhere and all of the time." This philosophy provides more confidence in the water accounting by the scientific community and provides the public a foundation needed to address wider classes of problems such as evaluation of conjunctive-use alternatives and sustainability analysis, including potential adaptation and mitigation strategies, and best management practices. By Scott E. Boyce and Randall T. Hanson

Is Water at the Graphite Interface Vapor-like or Ice-like?

PubMed

Qiu, Yuqing; Lupi, Laura; Molinero, Valeria

2018-04-05

Graphitic surfaces are the main component of soot, a major constituent of atmospheric aerosols. Experiments indicate that soots of different origins display a wide range of abilities to heterogeneously nucleate ice. The ability of pure graphite to nucleate ice in experiments, however, seems to be almost negligible. Nevertheless, molecular simulations with the monatomic water model mW with water-carbon interactions parameterized to reproduce the experimental contact angle of water on graphite predict that pure graphite nucleates ice. According to classical nucleation theory, the ability of a surface to nucleate ice is controlled by the binding free energy between ice immersed in liquid water and the surface. To establish whether the discrepancy in freezing efficiencies of graphite in mW simulations and experiments arises from the coarse resolution of the model or can be fixed by reparameterization, it is important to elucidate the contributions of the water-graphite, water-ice, and ice-water interfaces to the free energy, enthalpy, and entropy of binding for both water and the model. Here we use thermodynamic analysis and free energy calculations to determine these interfacial properties. We demonstrate that liquid water at the graphite interface is not ice-like or vapor-like: it has similar free energy, entropy, and enthalpy as water in the bulk. The thermodynamics of the water-graphite interface is well reproduced by the mW model. We find that the entropy of binding between graphite and ice is positive and dominated, in both experiments and simulations, by the favorable entropy of reducing the ice-water interface. Our analysis indicates that the discrepancy in freezing efficiencies of graphite in experiments and the simulations with mW arises from the inability of the model to simultaneously reproduce the contact angle of liquid water on graphite and the free energy of the ice-graphite interface. This transferability issue is intrinsic to the resolution of the model, and arises from its lack of rotational degrees of freedom.

Simulation of hydrodynamics, temperature, and dissolved oxygen in Beaver Lake, Arkansas, 1994-1995

USGS Publications Warehouse

Haggard, Brian; Green, W. Reed

2002-01-01

The tailwaters of Beaver Lake and other White River reservoirs support a cold-water trout fishery of significant economic yield in northwestern Arkansas. The Arkansas Game and Fish Commission has requested an increase in existing minimum flows through the Beaver Lake dam to increase the amount of fishable waters downstream. Information is needed to assess the impact of additional minimum flows on temperature and dissolved-oxygen qualities of reservoir water above the dam and the release water. A two-dimensional, laterally averaged hydrodynamic, thermal and dissolved-oxygen model was developed and calibrated for Beaver Lake, Arkansas. The model simulates surface-water elevation, currents, heat transport and dissolved-oxygen dynamics. The model was developed to assess the impacts of proposed increases in minimum flows from 1.76 cubic meters per second (the existing minimum flow) to 3.85 cubic meters per second (the additional minimum flow). Simulations included assessing (1) the impact of additional minimum flows on tailwater temperature and dissolved-oxygen quality and (2) increasing initial water-surface elevation 0.5 meter and assessing the impact of additional minimum flow on tailwater temperatures and dissolved-oxygen concentrations. The additional minimum flow simulation (without increasing initial pool elevation) appeared to increase the water temperature (<0.9 degrees Celsius) and decrease dissolved oxygen concentration (<2.2 milligrams per liter) in the outflow discharge. Conversely, the additional minimum flow plus initial increase in pool elevation (0.5 meter) simulation appeared to decrease outflow water temperature (0.5 degrees Celsius) and increase dissolved oxygen concentration (<1.2 milligrams per liter) through time. However, results from both minimum flow scenarios for both water temperature and dissolved oxygen concentration were within the boundaries or similar to the error between measured and simulated water column profile values.

The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interface.

PubMed

Hu, Hongyi; Wang, Feng

2015-06-07

In this paper, the surface tension and critical properties for the TIP4P/2005 and BLYPSP-4F models are reported. A clear dependence of surface tension on the van der Waals cutoff radius (rvdw) is shown when van der Waals interactions are modeled with a simple cutoff scheme. A linear extrapolation formula is proposed that can be used to determine the infinite rvdw surface tension through a few simulations with finite rvdw. A procedure for determining liquid and vapor densities is proposed that does not require fitting to a profile function. Although the critical temperature of water is also found to depend on the choice of rvdw, the dependence is weaker. We argue that a rvdw of 1.75 nm is a good compromise for water simulations when long-range van der Waals correction is not applied. Since the majority of computational programs do not support rigorous treatment of long-range dispersion, the establishment of a minimal acceptable rvdw is important for the simulation of a variety of inhomogeneous systems, such as water bubbles, and water in confined environments. The BLYPSP-4F model predicts room temperature surface tension marginally better than TIP4P/2005 but overestimates the critical temperature. This is expected since only liquid configurations were fit during the development of the BLYPSP-4F potential. The potential is expected to underestimate the stability of vapor and thus overestimate the region of stability for the liquid.

Effects of optimized root water uptake parameterization schemes on water and heat flux simulation in a maize agroecosystem

NASA Astrophysics Data System (ADS)

Cai, Fu; Ming, Huiqing; Mi, Na; Xie, Yanbing; Zhang, Yushu; Li, Rongping

2017-04-01

As root water uptake (RWU) is an important link in the water and heat exchange between plants and ambient air, improving its parameterization is key to enhancing the performance of land surface model simulations. Although different types of RWU functions have been adopted in land surface models, there is no evidence as to which scheme most applicable to maize farmland ecosystems. Based on the 2007-09 data collected at the farmland ecosystem field station in Jinzhou, the RWU function in the Common Land Model (CoLM) was optimized with scheme options in light of factors determining whether roots absorb water from a certain soil layer ( W x ) and whether the baseline cumulative root efficiency required for maximum plant transpiration ( W c ) is reached. The sensibility of the parameters of the optimization scheme was investigated, and then the effects of the optimized RWU function on water and heat flux simulation were evaluated. The results indicate that the model simulation was not sensitive to W x but was significantly impacted by W c . With the original model, soil humidity was somewhat underestimated for precipitation-free days; soil temperature was simulated with obvious interannual and seasonal differences and remarkable underestimations for the maize late-growth stage; and sensible and latent heat fluxes were overestimated and underestimated, respectively, for years with relatively less precipitation, and both were simulated with high accuracy for years with relatively more precipitation. The optimized RWU process resulted in a significant improvement of CoLM's performance in simulating soil humidity, temperature, sensible heat, and latent heat, for dry years. In conclusion, the optimized RWU scheme available for the CoLM model is applicable to the simulation of water and heat flux for maize farmland ecosystems in arid areas.

A numerical forecast model for road meteorology

NASA Astrophysics Data System (ADS)

Meng, Chunlei

2017-05-01

A fine-scale numerical model for road surface parameters prediction (BJ-ROME) is developed based on the Common Land Model. The model is validated using in situ observation data measured by the ROSA road weather stations of Vaisala Company, Finland. BJ-ROME not only takes into account road surface factors, such as imperviousness, relatively low albedo, high heat capacity, and high heat conductivity, but also considers the influence of urban anthropogenic heat, impervious surface evaporation, and urban land-use/land-cover changes. The forecast time span and the update interval of BJ-ROME in vocational operation are 24 and 3 h, respectively. The validation results indicate that BJ-ROME can successfully simulate the diurnal variation of road surface temperature both under clear-sky and rainfall conditions. BJ-ROME can simulate road water and snow depth well if the artificial removing was considered. Road surface energy balance in rainy days is quite different from that in clear-sky conditions. Road evaporation could not be neglected in road surface water cycle research. The results of sensitivity analysis show solar radiation correction coefficient, asphalt depth, and asphalt heat conductivity are important parameters in road interface temperatures simulation. The prediction results could be used as a reference of maintenance decision support system to mitigate the traffic jam and urban water logging especially in large cities.

Atomistic investigation on the detachment of oil molecules from defective alumina surface

NASA Astrophysics Data System (ADS)

Xie, W. K.; Sun, Y. Z.; Liu, H. T.

2017-12-01

The mechanism of oil detachment from defective alumina surface in aqueous solution was investigated via atomistic molecular dynamics (MD) simulations. Special attention was focused on the effect of surface defect on the oil detachment. Our simulation results suggest that compared with perfect Al2O3 surface, defective substrate surface provides much more sites for the adsorption of oil molecules, thus it has higher oil adsorption energy. However, higher oil-solid adsorption energy does not mean that oil contaminants are much more difficult to be detached. It is found that surface defect could induce the spontaneous imbibition of water molecules, effectively promoting the detachment of oil molecules. Thus, compared with perfect alumina surface, the detachment of oil molecules from defective alumina surface tends to be much easier. Moreover, surface defect could lead to the oil residues inside surface defect. In water solution, the entire detachment process of oil molecules on defective surface consists of following stages, including the early detachment of oil molecules inside surface defect induced by capillary-driven spontaneous imbibition of water molecules, the following conformational change of oil molecules on topmost surface and the final migration of detached oil molecules from solid surface. These findings may help to sufficiently enrich the removal mechanism of oil molecules adhered onto defective solid surface.

Modelling Soil Heat and Water Flow as a Coupled Process in Land Surface Models

NASA Astrophysics Data System (ADS)

García González, Raquel; Verhoef, Anne; Vidale, Pier Luigi; Braud, Isabelle

2010-05-01

To improve model estimates of soil water and heat flow by land surface models (LSMs), in particular in the first few centimetres of the near-surface soil profile, we have to consider in detail all the relevant physical processes involved (see e.g. Milly, 1982). Often, thermal and iso-thermal vapour fluxes in LSMs are neglected and the simplified Richard's equation is used as a result. Vapour transfer may affect the water fluxes and heat transfer in LSMs used for hydrometeorological and climate simulations. Processes occurring in the top 50 cm soil may be relevant for water and heat flux dynamics in the deeper layers, as well as for estimates of evapotranspiration and heterotrophic respiration, or even for climate and weather predictions. Water vapour transfer, which was not incorporated in previous versions of the MOSES/JULES model (Joint UK Land Environment Simulator; Cox et al., 1999), has now been implemented. Furthermore, we also assessed the effect of the soil vertical resolution on the simulated soil moisture and temperature profiles and the effect of the processes occurring at the upper boundary, mainly in terms of infiltration rates and evapotranspiration. SiSPAT (Simple Soil Plant Atmosphere Transfer Model; Braud et al., 1995) was initially used to quantify the changes that we expect to find when we introduce vapour transfer in JULES, involving parameters such as thermal vapour conductivity and diffusivity. Also, this approach allows us to compare JULES to a more complete and complex numerical model. Water vapour flux varied with soil texture, depth and soil moisture content, but overall our results suggested that water vapour fluxes change temperature gradients in the entire soil profile and introduce an overall surface cooling effect. Increasing the resolution smoothed and reduced temperature differences between liquid (L) and liquid/vapour (LV) simulations at all depths, and introduced a temperature increase over the entire soil profile. Thermal gradients rather than soil water potential gradients seem to cause temporal and spatial (vertical) soil temperature variability. We conclude that a multi-soil layer configuration may improve soil water dynamics, heat transfer and coupling of these processes, as well as evapotranspiration estimates and land surface-atmosphere coupling. However, a compromise should be reached between numerical and process-simulation aspects. References: Braud I., A.C. Dantas-Antonino, M. Vauclin, J.L. Thony and P. Ruelle, 1995b: A Simple Soil Plant Atmo- sphere Transfer model (SiSPAT), Development and field verification, J. Hydrol, 166: 213-250 Cox, P.M., R.A. Betts, C.B. Bunton, R.L.H. Essery, P.R. Rowntree, and J. Smith (1999), The impact of new land surface physics on the GCM simulation of climate and climate sensitivity. Clim. Dyn., 15, 183-203. Milly, P.C.D., 1982. Moisture and heat transport in hysteric inhomogeneous porous media: a matric head- based formulation and a numerical model, Water Resour. Res., 18:489-498

Sustaining dry surfaces under water

PubMed Central

Jones, Paul R.; Hao, Xiuqing; Cruz-Chu, Eduardo R.; Rykaczewski, Konrad; Nandy, Krishanu; Schutzius, Thomas M.; Varanasi, Kripa K.; Megaridis, Constantine M.; Walther, Jens H.; Koumoutsakos, Petros; Espinosa, Horacio D.; Patankar, Neelesh A.

2015-01-01

Rough surfaces immersed under water remain practically dry if the liquid-solid contact is on roughness peaks, while the roughness valleys are filled with gas. Mechanisms that prevent water from invading the valleys are well studied. However, to remain practically dry under water, additional mechanisms need consideration. This is because trapped gas (e.g. air) in the roughness valleys can dissolve into the water pool, leading to invasion. Additionally, water vapor can also occupy the roughness valleys of immersed surfaces. If water vapor condenses, that too leads to invasion. These effects have not been investigated, and are critically important to maintain surfaces dry under water. In this work, we identify the critical roughness scale, below which it is possible to sustain the vapor phase of water and/or trapped gases in roughness valleys – thus keeping the immersed surface dry. Theoretical predictions are consistent with molecular dynamics simulations and experiments. PMID:26282732

Fiber lubrication: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Liu, Hongyi

Molecular and mesoscopic level description of friction and lubrication remains a challenge because of difficulties in the phenomenological understanding of to the behaviors of solid-liquid interfaces during sliding. Fortunately, there is the computational simulation approach opens an opportunity to predict and analyze interfacial phenomena, which were studied with molecular dynamics (MD) and mesoscopic dynamics (MesoDyn) simulations. Polypropylene (PP) and cellulose are two of most common polymers in textile fibers. Confined amorphous surface layers of PP and cellulose were built successfully with xenon crystals which were used to compact the polymers. The physical and surface properties of the PP and cellulose surface layers were investigated by MD simulations, including the density, cohesive energy, volumetric thermal expansion, and contact angle with water. The topology method was employed to predict the properties of poly(alkylene glycol) (PAG) diblock copolymers and Pluronic triblock copolymers used as lubricants on surfaces. Density, zero shear viscosity, shear module, cohesive energy and solubility parameter were predicted with each block copolymer. Molecular dynamics simulations were used to study the interaction energy per unit contact area of block copolymer melts with PP and cellulose surfaces. The interaction energy is defined as the ratio of interfacial interaction energy to the contact area. Both poly(proplene oxide) (PPO) and poly(ethylene oxide) (PEO) segments provided a lipophilic character to both PP and cellulose surfaces. The PPO/PEO ratio and the molecular weight were found to impact the interaction energy on both PP and cellulose surfaces. In aqueous solutions, the interaction energy is complicated due to the presence of water and the cross interactions between the multiple molecular components. The polymer-water-surface (PWS) calculation method was proposed to calculate such complex systems. In a contrast with a vacuum condition, the presence of water increases the attractive interaction energy of the diblock copolymer on the cellulose surface, compared with that on the PP surface. Water decreases the interaction energy of the triblock copolymer on the cellulose surface, compared with that on the PP surface. MesoDyn was adopted to investigate the self-assembled morphology of the triblock copolymer, in aqueous solution, confined and sheared at solid-liquid interfaces. In a bulk aqueous solution, when the polymer concentration reached 10% v/v, micelles were observed with PPO blocks in the core and PEO blocks in the shell of the micelles. At the concentrations of 25% and 50%, worm-like micelles and irregular cylinders were observed in solutions, respectively. The micelles were formed faster in aqueous solutions confined by cellulose surfaces than that in the bulk. The formed micelles were broken under shearing, which led to a depletion of polymers at the interfaces. During the shearing on the PP surfaces, the polymers were adsorbed on the surfaces protecting the PP surfaces. This simulation study in the fiber lubrication was in good agreement with the experimental results and so provided an approach to visualize the polymer configuration at the liquid-solid interface, predict the lubricant-surface systems, and theoretically guide the experiments of designing new/efficient lubricants for fibers.

Simulating the effects of ground-water withdrawals on streamflow in a precipitation-runoff model

USGS Publications Warehouse

Zarriello, Philip J.; Barlow, P.M.; Duda, P.B.

2004-01-01

Precipitation-runoff models are used to assess the effects of water use and management alternatives on streamflow. Often, ground-water withdrawals are a major water-use component that affect streamflow, but the ability of surface-water models to simulate ground-water withdrawals is limited. As part of a Hydrologic Simulation Program-FORTRAN (HSPF) precipitation-runoff model developed to analyze the effect of ground-water and surface-water withdrawals on streamflow in the Ipswich River in northeastern Massachusetts, an analytical technique (STRMDEPL) was developed for calculating the effects of pumped wells on streamflow. STRMDEPL is a FORTRAN program based on two analytical solutions that solve equations for ground-water flow to a well completed in a semi-infinite, homogeneous, and isotropic aquifer in direct hydraulic connection to a fully penetrating stream. One analytical method calculates unimpeded flow at the stream-aquifer boundary and the other method calculates the resistance to flow caused by semipervious streambed and streambank material. The principle of superposition is used with these analytical equations to calculate time-varying streamflow depletions due to daily pumping. The HSPF model can readily incorporate streamflow depletions caused by a well or surface-water withdrawal, or by multiple wells or surface-water withdrawals, or both, as a combined time-varying outflow demand from affected channel reaches. These demands are stored as a time series in the Watershed Data Management (WDM) file. This time-series data is read into the model as an external source used to specify flow from the first outflow gate in the reach where these withdrawals are located. Although the STRMDEPL program can be run independently of the HSPF model, an extension was developed to run this program within GenScn, a scenario generator and graphical user interface developed for use with the HSPF model. This extension requires that actual pumping rates for each well be stored in a unique WDM dataset identified by an attribute that associates each well with the model reach from which water is withdrawn. Other attributes identify the type and characteristics of the data. The interface allows users to easily add new pumping wells, delete exiting pumping wells, or change properties of the simulated aquifer or well. Development of this application enhanced the ability of the HSPF model to simulate complex water-use conditions in the Ipswich River Basin. The STRMDEPL program and the GenScn extension provide a valuable tool for water managers to evaluate the effects of pumped wells on streamflow and to test alternative water-use scenarios. Copyright ASCE 2004.

Simulated effects of proposed Arkansas Valley Conduit on hydrodynamics and water quality for projected demands through 2070, Pueblo Reservoir, southeastern Colorado

USGS Publications Warehouse

Ortiz, Roderick F.

2013-01-01

The purpose of the Arkansas Valley Conduit (AVC) is to deliver water for municipal and industrial use within the boundaries of the Southeastern Colorado Water Conservancy District. Water supplied through the AVC would serve two needs: (1) to supplement or replace existing poor-quality water to communities downstream from Pueblo Reservoir; and (2) to meet a portion of the AVC participants’ projected water demands through 2070. The Bureau of Reclamation (Reclamation) initiated an Environmental Impact Statement (EIS) to address the potential environmental consequences associated with constructing and operating the proposed AVC, entering into a conveyance contract for the Pueblo Dam north-south outlet works interconnect (Interconnect), and entering into a long-term excess capacity master contract (Master Contract). Operational changes, as a result of implementation of proposed EIS alternatives, could change the hydrodynamics and water-quality conditions in Pueblo Reservoir. An interagency agreement was initiated between Reclamation and the U.S. Geological Survey to accurately simulate hydrodynamics and water quality in Pueblo Reservoir for projected demands associated with four of the seven proposed EIS alternatives. The four alternatives submitted to the USGS for scenario simulation included various combinations (action or no action) of the proposed Arkansas Valley Conduit, Master Contract, and Interconnect options. The four alternatives were the No Action, Comanche South, Joint Use Pipeline North, and Master Contract Only. Additionally, scenario simulations were done that represented existing conditions (Existing Conditions scenario) in Pueblo Reservoir. Water-surface elevations, water temperature, dissolved oxygen, dissolved solids, dissolved ammonia, dissolved nitrate, total phosphorus, total iron, and algal biomass (measured as chlorophyll-a) were simulated. Each of the scenarios was simulated for three contiguous water years representing a wet, average, and dry annual hydrologic cycle. Each selected simulation scenario also was evaluated for differences in direct/indirect effects and cumulative effects on a particular scenario. Analysis of the results for the direct/indirect- and cumulative-effects analyses indicated that, in general, the results were similar for most of the scenarios and comparisons in this report focused on results from the direct/indirect-effects analyses. Scenario simulations that represented existing conditions in Pueblo Reservoir were compared to the No Action scenario to assess changes in water quality from current demands (2006) to projected demands in 2070. Overall, comparisons of the results between the Existing Conditions and the No Action scenarios for water-surface elevations, water temperature, and dissolved oxygen, dissolved solids, dissolved ammonia, dissolved nitrate, total phosphorus, and total iron concentrations indicated that the annual median values generally were similar for all three simulated years. Additionally, algal groups and chlorophyll-a concentrations (algal biomass) were similar for the Existing Conditions and the No Action scenarios at site 7B in the epilimnion for the simulated period (Water Year 2000 through 2002). The No Action scenario also was compared individually to the Comanche South, Joint Use Pipeline North, and Master Contract Only scenarios. These comparisons were made to describe changes in the annual median, 85th percentile, or 15th percentile concentration between the No Action scenario and each of the other three simulation scenarios. Simulated water-surface elevations, water temperature, dissolved oxygen, dissolved solids, dissolved ammonia, dissolved nitrate, total phosphorus, total iron, algal groups, and chlorophyll-a concentrations in Pueblo Reservoir generally were similar between the No Action scenario and each of the other three simulation scenarios.

Application of LANDSAT satellite imagery and oceanographic data for verification of an upwelling mathematical model. [Atlantic Coast of Brazil

NASA Technical Reports Server (NTRS)

Dejesusparada, N. (Principal Investigator); Tanaka, K.; Almeida, E. G.

1978-01-01

The author has identified the following significant results. Data obtained during the cruise of the Cabo Frio and from LANDSAT imagery are used to discuss the characteristics of a linear model which simulates wind induced currents calculated from meteorological conditions at the time of the mission. There is a significant correspondance between the model of simulated horizontal water circulation, sea surface temperature, and surface currents observed on LANDSAT imagery. Close approximations were also observed between the simulation of vertical water movement (upwelling) and the oceanographic measurements taken along a series of points of the prevailing currents.

Simulated transient thermal infrared emissions of forest canopies during rainfall events

NASA Astrophysics Data System (ADS)

Ballard, Jerrell R.; Hawkins, William R.; Howington, Stacy E.; Kala, Raju V.

2017-05-01

We describe the development of a centimeter-scale resolution simulation framework for a theoretical tree canopy that includes rainfall deposition, evaporation, and thermal infrared emittance. Rainfall is simulated as discrete raindrops with specified rate. The individual droplets will either fall through the canopy and intersect the ground; adhere to a leaf; bounce or shatter on impact with a leaf resulting in smaller droplets that are propagated through the canopy. Surface physical temperatures are individually determined by surface water evaporation, spatially varying within canopy wind velocities, solar radiation, and water vapor pressure. Results are validated by theoretical canopy gap and gross rainfall interception models.

Simulation of ground-water flow and rainfall runoff with emphasis on the effects of land cover, Whittlesey Creek, Bayfield County, Wisconsin, 1999-2001

USGS Publications Warehouse

Lenz, Bernard N.; Saad, David A.; Fitzpatrick, Faith A.

2003-01-01

The effects of land cover on flooding and base-flow characteristics of Whittlesey Creek, Bayfield County, Wis., were examined in a study that involved ground-water-flow and rainfall-runoff modeling. Field data were collected during 1999-2001 for synoptic base flow, streambed head and temperature, precipitation, continuous streamflow and stream stage, and other physical characteristics. Well logs provided data for potentiometric-surface altitudes and stratigraphic descriptions. Geologic, soil, hydrography, altitude, and historical land-cover data were compiled into a geographic information system and used in two ground-water-flow models (GFLOW and MODFLOW) and a rainfall-runoff model (SWAT). A deep ground-water system intersects Whittlesey Creek near the confluence with the North Fork, producing a steady base flow of 17?18 cubic feet per second. Upstream from the confluence, the creek has little or no base flow; flow is from surface runoff and a small amount of perched ground water. Most of the base flow to Whittlesey Creek originates as recharge through the permeable sands in the center of the Bayfield Peninsula to the northwest of the surface-water-contributing basin. Based on simulations, model-wide changes in recharge caused a proportional change in simulated base flow for Whittlesey Creek. Changing the simulated amount of recharge by 25 to 50 percent in only the ground-water-contributing area results in relatively small changes in base flow to Whittlesey Creek (about 2?11 percent). Simulated changes in land cover within the Whittlesey Creek surface-water-contributing basin would have minimal effects on base flow and average annual runoff, but flood peaks (based on daily mean flows on peak-flow days) could be affected. Based on the simulations, changing the basin land cover to a reforested condition results in a reduction in flood peaks of about 12 to 14 percent for up to a 100-yr flood. Changing the basin land cover to 25 percent urban land or returning basin land cover to the intensive row-crop agriculture of the 1920s results in flood peaks increasing by as much as 18 percent. The SWAT model is limited to a daily time step, which is adequate for describing the surface-water/ground-water interaction and percentage changes. It may not, however, be adequate in describing peak flow because the instantaneous peak flow in Whittlesey Creek during a flood can be more than twice the magnitude of the daily mean flow during that same flood. In addition, the storage and infiltration capacities of wetlands in the basin are not fully understood and need further study.

User's guide to the Variably Saturated Flow (VSF) process to MODFLOW

USGS Publications Warehouse

Thoms, R. Brad; Johnson, Richard L.; Healy, Richard W.

2006-01-01

A new process for simulating three-dimensional (3-D) variably saturated flow (VSF) using Richards' equation has been added to the 3-D modular finite-difference ground-water model MODFLOW. Five new packages are presented here as part of the VSF Process--the Richards' Equation Flow (REF1) Package, the Seepage Face (SPF1) Package, the Surface Ponding (PND1) Package, the Surface Evaporation (SEV1) Package, and the Root Zone Evapotranspiration (RZE1) Package. Additionally, a new Adaptive Time-Stepping (ATS1) Package is presented for use by both the Ground-Water Flow (GWF) Process and VSF. The VSF Process allows simulation of flow in unsaturated media above the ground-water zone and facilitates modeling of ground-water/surface-water interactions. Model performance is evaluated by comparison to an analytical solution for one-dimensional (1-D) constant-head infiltration (Dirichlet boundary condition), field experimental data for a 1-D constant-head infiltration, laboratory experimental data for two-dimensional (2-D) constant-flux infiltration (Neumann boundary condition), laboratory experimental data for 2-D transient drainage through a seepage face, and numerical model results (VS2DT) of a 2-D flow-path simulation using realistic surface boundary conditions. A hypothetical 3-D example case also is presented to demonstrate the new capability using periodic boundary conditions (for example, daily precipitation) and varied surface topography over a larger spatial scale (0.133 square kilometer). The new model capabilities retain the modular structure of the MODFLOW code and preserve MODFLOW's existing capabilities as well as compatibility with commercial pre-/post-processors. The overall success of the VSF Process in simulating mixed boundary conditions and variable soil types demonstrates its utility for future hydrologic investigations. This report presents a new flow package implementing the governing equations for variably saturated ground-water flow, four new boundary condition packages unique to unsaturated flow, the Adaptive Time-Stepping Package for use with both the GWF Process and the new VSF Process, detailed descriptions of the input and output files for each package, and six simulation examples verifying model performance.

Molecular Dynamics Simulations of the Oil-Detachment from the Hydroxylated Silica Surface: Effects of Surfactants, Electrostatic Interactions, and Water Flows on the Water Molecular Channel Formation.

PubMed

Tang, Jian; Qu, Zhou; Luo, Jianhui; He, Lanyan; Wang, Pingmei; Zhang, Ping; Tang, Xianqiong; Pei, Yong; Ding, Bin; Peng, Baoliang; Huang, Yunqing

2018-02-15

The detachment process of an oil molecular layer situated above a horizontal substrate was often described by a three-stage process. In this mechanism, the penetration and diffusion of water molecules between the oil phase and the substrate was proposed to be a crucial step to aid in removal of oil layer/drops from substrate. In this work, the detachment process of a two-dimensional alkane molecule layer from a silica surface in aqueous surfactant solutions is studied by means of molecular dynamics (MD) simulations. By tuning the polarity of model silica surfaces, as well as considering the different types of surfactant molecules and the water flow effects, more details about the formation of water molecular channel and the expansion processes are elucidated. It is found that for both ionic and nonionic type surfactant solutions, the perturbation of surfactant molecules on the two-dimensional oil molecule layer facilitates the injection and diffusion of water molecules between the oil layer and silica substrate. However, the water channel formation and expansion speed is strongly affected by the substrate polarity and properties of surfactant molecules. First, only for the silica surface with relative stronger polarity, the formation of water molecular channel is observed. Second, the expansion speed of the water molecular channel upon the ionic surfactant (dodecyl trimethylammonium bromide, DTAB and sodium dodecyl benzenesulfonate, SDBS) flooding is more rapidly than the nonionic surfactant system (octylphenol polyoxyethylene(10) ether, OP-10). Third, the water flow speed may also affect the injection and diffusion of water molecules. These simulation results indicate that the water molecular channel formation process is affected by multiple factors. The synergistic effects of perturbation of surfactant molecules and the electrostatic interactions between silica substrate and water molecules are two key factors aiding in the injection and diffusion of water molecules and helpful for the oil detachment from silica substrate.

CAUSES: Diagnosis of the Summertime Warm Bias in CMIP5 Climate Models at the ARM Southern Great Plains Site

NASA Astrophysics Data System (ADS)

Zhang, Chengzhu; Xie, Shaocheng; Klein, Stephen A.; Ma, Hsi-yen; Tang, Shuaiqi; Van Weverberg, Kwinten; Morcrette, Cyril J.; Petch, Jon

2018-03-01

All the weather and climate models participating in the Clouds Above the United States and Errors at the Surface project show a summertime surface air temperature (T2 m) warm bias in the region of the central United States. To understand the warm bias in long-term climate simulations, we assess the Atmospheric Model Intercomparison Project simulations from the Coupled Model Intercomparison Project Phase 5, with long-term observations mainly from the Atmospheric Radiation Measurement program Southern Great Plains site. Quantities related to the surface energy and water budget, and large-scale circulation are analyzed to identify possible factors and plausible links involved in the warm bias. The systematic warm season bias is characterized by an overestimation of T2 m and underestimation of surface humidity, precipitation, and precipitable water. Accompanying the warm bias is an overestimation of absorbed solar radiation at the surface, which is due to a combination of insufficient cloud reflection and clear-sky shortwave absorption by water vapor and an underestimation in surface albedo. The bias in cloud is shown to contribute most to the radiation bias. The surface layer soil moisture impacts T2 m through its control on evaporative fraction. The error in evaporative fraction is another important contributor to T2 m. Similar sources of error are found in hindcast from other Clouds Above the United States and Errors at the Surface studies. In Atmospheric Model Intercomparison Project simulations, biases in meridional wind velocity associated with the low-level jet and the 500 hPa vertical velocity may also relate to T2 m bias through their control on the surface energy and water budget.

Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Machesky, Michael L.; Predota, M.; Wesolowski, David J

The detailed solvation structure at the (110) surface of rutile ({alpha}-TiO{sub 2}) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming thatmore » the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 {angstrom} of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 {+-} 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH{sub znpc} values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH{sub znpc} value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 {+-} 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic strength. Additionally, the H-bond interactions between protolyzable surface oxygen groups and water were found to be stronger than those between bulk water molecules at all temperatures investigated in our CMD simulations (25, 150 and 250 C). Comparison with the protonation scheme previously determined for the (110) surface of isostructural cassiterite ({alpha}-SnO{sub 2}) reveals that the greater extent of H-bonding on the latter surface, and in particular between water and the terminal hydroxyl group (Sn-OH) results in the predicted protonation constant for that group being lower than for the bridged oxygen (Sn-O-Sn), while the reverse is true for the rutile (110) surface. These results demonstrate the importance of H-bond structure in dictating surface protonation behavior, and that explicit use of this solvation structure within the refined MUSIC model framework results in predicted surface protonation constants that are also consistent with a variety of other experimental and computational data.« less

Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework.

PubMed

Machesky, Michael L; Predota, Milan; Wesolowski, David J; Vlcek, Lukas; Cummings, Peter T; Rosenqvist, Jörgen; Ridley, Moira K; Kubicki, James D; Bandura, Andrei V; Kumar, Nitin; Sofo, Jorge O

2008-11-04

The detailed solvation structure at the (110) surface of rutile (alpha-TiO2) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 A of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 degrees C that agrees quantitatively with the experimentally determined value (5.4+/-0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pHznpc values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 degrees C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pHznpcvalue of the rutile (110) surface at 25 degrees C into quantitative agreement with the experimental value (4.8+/-0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic strength. Additionally, the H-bond interactions between protolyzable surface oxygen groups and water were found to be stronger than those between bulk water molecules at all temperatures investigated in our CMD simulations (25, 150 and 250 degrees C). Comparison with the protonation scheme previously determined for the (110) surface of isostructural cassiterite (alpha-SnO2) reveals that the greater extent of H-bonding on the latter surface, and in particular between water and the terminal hydroxyl group (Sn-OH) results in the predicted protonation constant for that group being lower than for the bridged oxygen (Sn-O-Sn), while the reverse is true for the rutile (110) surface. These results demonstrate the importance of H-bond structure in dictating surface protonation behavior, and that explicit use of this solvation structure within the refined MUSIC model framework results in predicted surface protonation constants that are also consistent with a variety of other experimental and computational data.

Modeling spray drift and runoff-related inputs of pesticides to receiving water.

PubMed

Zhang, Xuyang; Luo, Yuzhou; Goh, Kean S

2018-03-01

Pesticides move to surface water via various pathways including surface runoff, spray drift and subsurface flow. Little is known about the relative contributions of surface runoff and spray drift in agricultural watersheds. This study develops a modeling framework to address the contribution of spray drift to the total loadings of pesticides in receiving water bodies. The modeling framework consists of a GIS module for identifying drift potential, the AgDRIFT model for simulating spray drift, and the Soil and Water Assessment Tool (SWAT) for simulating various hydrological and landscape processes including surface runoff and transport of pesticides. The modeling framework was applied on the Orestimba Creek Watershed, California. Monitoring data collected from daily samples were used for model evaluation. Pesticide mass deposition on the Orestimba Creek ranged from 0.08 to 6.09% of applied mass. Monitoring data suggests that surface runoff was the major pathway for pesticide entering water bodies, accounting for 76% of the annual loading; the rest 24% from spray drift. The results from the modeling framework showed 81 and 19%, respectively, for runoff and spray drift. Spray drift contributed over half of the mass loading during summer months. The slightly lower spray drift contribution as predicted by the modeling framework was mainly due to SWAT's under-prediction of pesticide mass loading during summer and over-prediction of the loading during winter. Although model simulations were associated with various sources of uncertainties, the overall performance of the modeling framework was satisfactory as evaluated by multiple statistics: for simulation of daily flow, the Nash-Sutcliffe Efficiency Coefficient (NSE) ranged from 0.61 to 0.74 and the percent bias (PBIAS) < 28%; for daily pesticide loading, NSE = 0.18 and PBIAS = -1.6%. This modeling framework will be useful for assessing the relative exposure from pesticides related to spray drift and runoff in receiving waters and the design of management practices for mitigating pesticide exposure within a watershed. Published by Elsevier Ltd.

SPH simulation of free surface flow over a sharp-crested weir

NASA Astrophysics Data System (ADS)

Ferrari, Angela

2010-03-01

In this paper the numerical simulation of a free surface flow over a sharp-crested weir is presented. Since in this case the usual shallow water assumptions are not satisfied, we propose to solve the problem using the full weakly compressible Navier-Stokes equations with the Tait equation of state for water. The numerical method used consists of the new meshless Smooth Particle Hydrodynamics (SPH) formulation proposed by Ferrari et al. (2009) [8], that accurately tracks the free surface profile and provides monotone pressure fields. Thus, the unsteady evolution of the complex moving material interface (free surface) can been properly solved. The simulations involving about half a million of fluid particles have been run in parallel on two of the most powerful High Performance Computing (HPC) facilities in Europe. The validation of the results has been carried out analysing the pressure field and comparing the free surface profiles obtained with the SPH scheme with experimental measurements available in literature [18]. A very good quantitative agreement has been obtained.

Simulation of groundwater and surface-water resources of the Santa Rosa Plain watershed, Sonoma County, California

USGS Publications Warehouse

Woolfenden, Linda R.; Nishikawa, Tracy

2014-01-01

Water managers in the Santa Rosa Plain face the challenge of meeting increasing water demand with a combination of Russian River water, which has uncertainties in its future availability; local groundwater resources; and ongoing and expanding recycled water and water from other conservation programs. To address this challenge, the U.S. Geological Survey, in cooperation with the Sonoma County Water Agency, the cities of Cotati, Rohnert Park, Santa Rosa, and Sebastopol, the town of Windsor, the California American Water Company, and the County of Sonoma, undertook development of a fully coupled groundwater and surface-water model to better understand and to help manage the hydrologic resources in the Santa Rosa Plain watershed. The purpose of this report is to (1) describe the construction and calibration of the fully coupled groundwater and surface-water flow model for the Santa Rosa Plain watershed, referred to as the Santa Rosa Plain hydrologic model; (2) present results from simulation of the Santa Rosa Plain hydrologic model, including water budgets, recharge distributions, streamflow, and the effect of pumping on water-budget components; and (3) present the results from using the model to evaluate the potential hydrologic effects of climate change and variability without pumpage for water years 2011-99 and with projected pumpage for water years 2011-40.

Simulating water and nitrogen loss from an irrigated paddy field under continuously flooded condition with Hydrus-1D model.

PubMed

Yang, Rui; Tong, Juxiu; Hu, Bill X; Li, Jiayun; Wei, Wenshuo

2017-06-01

Agricultural non-point source pollution is a major factor in surface water and groundwater pollution, especially for nitrogen (N) pollution. In this paper, an experiment was conducted in a direct-seeded paddy field under traditional continuously flooded irrigation (CFI). The water movement and N transport and transformation were simulated via the Hydrus-1D model, and the model was calibrated using field measurements. The model had a total water balance error of 0.236 cm and a relative error (error/input total water) of 0.23%. For the solute transport model, the N balance error and relative error (error/input total N) were 0.36 kg ha -1 and 0.40%, respectively. The study results indicate that the plow pan plays a crucial role in vertical water movement in paddy fields. Water flow was mainly lost through surface runoff and underground drainage, with proportions to total input water of 32.33 and 42.58%, respectively. The water productivity in the study was 0.36 kg m -3 . The simulated N concentration results revealed that ammonia was the main form in rice uptake (95% of total N uptake), and its concentration was much larger than for nitrate under CFI. Denitrification and volatilization were the main losses, with proportions to total consumption of 23.18 and 14.49%, respectively. Leaching (10.28%) and surface runoff loss (2.05%) were the main losses of N pushed out of the system by water. Hydrus-1D simulation was an effective method to predict water flow and N concentrations in the three different forms. The study provides results that could be used to guide water and fertilization management and field results for numerical studies of water flow and N transport and transformation in the future.

Virtual mission stage I: Implications of a spaceborne surface water mission

NASA Astrophysics Data System (ADS)

Clark, E. A.; Alsdorf, D. E.; Bates, P.; Wilson, M. D.; Lettenmaier, D. P.

2004-12-01

The interannual and interseasonal variability of the land surface water cycle depend on the distribution of surface water in lakes, wetlands, reservoirs, and river systems; however, measurements of hydrologic variables are sparsely distributed, even in industrialized nations. Moreover, the spatial extent and storage variations of lakes, reservoirs, and wetlands are poorly known. We are developing a virtual mission to demonstrate the feasibility of observing surface water extent and variations from a spaceborne platform. In the first stage of the virtual mission, on which we report here, surface water area and fluxes are emulated using simulation modeling over three continental scale river basins, including the Ohio River, the Amazon River and an Arctic river. The Variable Infiltration Capacity (VIC) macroscale hydrologic model is used to simulate evapotranspiration, soil moisture, snow accumulation and ablation, and runoff and streamflow over each basin at one-eighth degree resolution. The runoff from this model is routed using a linear transfer model to provide input to a much more detailed flow hydraulics model. The flow hydraulics model then routes runoff through various channel and floodplain morphologies at a 250 m spatial and 20 second temporal resolution over a 100 km by 500 km domain. This information is used to evaluate trade-offs between spatial and temporal resolutions of a hypothetical high resolution spaceborne altimeter by synthetically sampling the resultant model-predicted water surface elevations.

Molecular origins of fluorocarbon hydrophobicity

PubMed Central

Dalvi, Vishwanath H.; Rossky, Peter J.

2010-01-01

We have undertaken atomistic molecular simulations to systematically determine the structural contributions to the hydrophobicity of fluorinated solutes and surfaces compared to the corresponding hydrocarbon, yielding a unified explanation for these phenomena. We have transformed a short chain alkane, n-octane, to n-perfluorooctane in stages. The free-energy changes and the entropic components calculated for each transformation stage yield considerable insight into the relevant physics. To evaluate the effect of a surface, we have also conducted contact-angle simulations of water on self-assembled monolayers of hydrocarbon and fluorocarbon thiols. Our results, which are consistent with experimental observations, indicate that the hydrophobicity of the fluorocarbon, whether the interaction with water is as solute or as surface, is due to its “fatness.” In solution, the extra work of cavity formation to accommodate a fluorocarbon, compared to a hydrocarbon, is not offset by enhanced energetic interactions with water. The enhanced hydrophobicity of fluorinated surfaces arises because fluorocarbons pack less densely on surfaces leading to poorer van der Waals interactions with water. We find that interaction of water with a hydrophobic solute/surface is primarily a function of van der Waals interactions and is substantially independent of electrostatic interactions. This independence is primarily due to the strong tendency of water at room temperature to maintain its hydrogen bonding network structure at an interface lacking hydrophilic sites. PMID:20643968

Effects of surface-water and groundwater inflows and outflows on the hydrology of the Tsala Apopka Lake Basin in Citrus County, Florida

USGS Publications Warehouse

Sepúlveda, Nicasio; Fulkerson, Mark; Basso, Ron; Ryan, Patrick J.

2018-05-21

The U.S. Geological Survey, in cooperation with the Southwest Florida Water Management District, initiated a study to quantify the inflows and outflows in the Floral City, Inverness, and Hernando pools of the Tsala Apopka Lake Basin in Citrus County, Florida. This study assesses hydrologic changes in pool stages, groundwater levels, spring flows, and streamflows caused by the diversion of streamflow from the Withlacoochee River to the Tsala Apopka Lake Basin through water-control structures. A surface-water/groundwater flow model was developed using hydraulic parameters for lakes, streams, the unsaturated zone, and the underlying surficial and Upper Floridan aquifers estimated using an inverse modeling calibration technique. After calibration, the model was used to assess the relation between inflows and outflows in the Tsala Apopka Lake Basin and changes in pool stages.Simulation results using the calibrated surface-water/groundwater flow model showed that leakage rates from the pools to the Upper Floridan aquifer were largest at the deep lake cells and that these leakage rates to the Upper Floridan aquifer were the highest in the model area. Downward leakage to the Upper Floridan aquifer occurred beneath most of the extent of the Floral City, Inverness, and Hernando pools. These leakage rates depended on the lakebed leakance and the difference between lake stages and heads in the Upper Floridan aquifer. Leakage rates were higher for the Floral City pool than for the Inverness pool, and higher for the Inverness pool than for the Hernando pool. Lakebed leakance was higher for the Floral City pool than for the Hernando pool, and higher for the Hernando pool than for the Inverness pool.Simulation results showed that the average recharge rate to the surficial aquifer was 10.3 inches per year for the 2004 to 2012 simulation period. Areas that recharge the surficial aquifer covered about 86 percent of the model area. Simulations identified areas along segments of the Withlacoochee River and within land-surface depressions that receive water from the surficial aquifer. Recharge rates were largest in physiographic regions having a deep water table. Simulated heads in the Upper Floridan aquifer indicated the general flow directions in the active flow model area were from the northeast toward the southwest and then westward toward the coast, and from the southeast toward the northwest and then westward toward the coast, consistent with flow directions inferred from the estimated potentiometric surface map for May 2010. The largest inflow in the water budget of the Upper Floridan aquifer was downward leakage from the overlying hydrogeologic unit. The largest outflow in the water budget of the Upper Floridan aquifer was spring flow.The calibrated surface-water and groundwater flow model was used to simulate hydrologic scenarios that included changes in rainfall rates, projected increases in groundwater pumping rates for 2025 and 2035, no flow for the 2004–12 period through the eight water-control structures in the Tsala Apopka Lake Basin, and the removal of the Inglis Dam and the Inglis Bypass Spillway on Lake Rousseau. Scenario simulation results were compared to annual average calibrated water levels and flows from 2004 to 2012. Simulated declines in the Tsala Apopka Lake pool stages under the 10-percent lower rainfall scenario were about 0.8, 0.3, and 1.3 feet (ft) for the Floral City, Inverness, and Hernando pools, respectively. Simulated groundwater levels under the same scenario declined up to 5.4 ft in the surficial aquifer and up to 2.9 ft in the Upper Floridan aquifer. Under the projected increases in groundwater pumping rates for 2035 that represented an increase of 36 percent from average 2004 to 2012 pumping rates, the simulated declines in the Floral City, Inverness, and Hernando pool stages were, in downstream order, 0.02, 0.06, and 0.04 ft. The largest drawdown under the projected increases in groundwater pumping rates for 2035 was 2.1 ft in the surficial aquifer and about 1.8 ft in the Upper Floridan aquifer. A scenario of decreased rainfall by 10 percent caused greater declines in water levels and pool stages than projected increases in groundwater pumping rates. The simulation with no flow through the eight Tsala Apopka Lake water-control structures resulted in simulated declines in average pool stage of 1.8, 1.9, and 0.5 ft in the Floral City, Inverness, and Hernando pools, respectively. The simulated removal of the two water-control structures in Lake Rousseau caused flow to increase at Rainbow Springs by 28 cubic feet per second, an increase of 4.7 percent from the average calibrated flow for 2004 to 2012.

Molecular Simulations of Carbon Dioxide and Water: Cation Solvation and Wettability

NASA Astrophysics Data System (ADS)

Criscenti, L. J.; Bracco, J.; Cygan, R. T.

2010-12-01

Proposed carbon dioxide sequestration scenarios in sedimentary basins require investigation into the interaction between supercritical carbon dioxide, brines, and the mineral phases found in the basin and overlying caprock. Classical molecular dynamics (MD) simulations can be used to investigate some of these interactions such as the partitioning of metal cations between aqueous solutions and supercritical carbon dioxide, and the relative wettability of basin and caprock minerals with different fluid phases including water, carbon dioxide, and oil. Initial research has lead to the development of a new flexible carbon dioxide force field that successfully reproduces the vibrational properties of carbon dioxide, and a methodology for extracting contact angle information from large-scale MD simulations. Molecular simulations were performed to compare the solvation of alkali and alkaline metal cations in water and liquid carbon dioxide at 300K, using a flexible simple point charge (SPC) model for water and the new carbon dioxide force field. Solvation energies for Na+, Cs+, Mg2+, and Ba2+ are larger in water than in carbon dioxide, suggesting that these cations will partition preferentially into water. In both solutions, the solvation energy for the cations decreases with ion size and increases with ion charge. However, changes in solvation energy with increasing ionic radii are smaller in carbon dioxide than in water. Therefore, the overall partitioning of cations into carbon dioxide is predicted to increase with ion size. Molecular dynamics simulations are also useful to examine the relative wettability of minerals with different fluid phases. Large-scale MD simulations involving between 100,000 and 200,000 atoms have been conducted to establish a dynamic equilibrium between a drop of liquid water, water vapor, and kaolinite surfaces. The water drops consisted of at least 1700 molecules. Simulations were performed for five nanoseconds. The contact angle calculated for the siloxane surface of kaolinite is approximately 110°, and compares well with calculated contact angles for silica reported in the literature. The contact angle determined for the gibbsite surface of kaolinite is approximately 13° and compares favorably to reported experimental results. As expected, the siloxane surface is calculated to be hydrophobic and the gibbsite surface hydrophilic. This technique should prove useful to investigate the relative wettability of different minerals with subsurface fluids including supercritical CO2. This material is based upon work partially supported as part of the Center for Frontiers of Subsurface Energy Security, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001114. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Jian; Guo, Pan; University of Chinese Academy of Sciences, Beijing 100049

Using molecular dynamics simulations, we show a fine linear relationship between surface energies and microscopic Lennard-Jones parameters of super-hydrophilic surfaces. The linear slope of the super-hydrophilic surfaces is consistent with the linear slope of the super-hydrophobic, hydrophobic, and hydrophilic surfaces where stable water droplets can stand, indicating that there is a universal linear behavior of the surface energies with the water-surface van der Waals interaction that extends from the super-hydrophobic to super-hydrophilic surfaces. Moreover, we find that the linear relationship exists for various substrate types, and the linear slopes of these different types of substrates are dependent on the surfacemore » atom density, i.e., higher surface atom densities correspond to larger linear slopes. These results enrich our understanding of water behavior on solid surfaces, especially the water wetting behaviors on uncharged super-hydrophilic metal surfaces.« less

A New Scheme for Considering Soil Water-Heat Transport Coupling Based on Community Land Model: Model Description and Preliminary Validation

NASA Astrophysics Data System (ADS)

Wang, Chenghai; Yang, Kai

2018-04-01

Land surface models (LSMs) have developed significantly over the past few decades, with the result that most LSMs can generally reproduce the characteristics of the land surface. However, LSMs fail to reproduce some details of soil water and heat transport during seasonal transition periods because they neglect the effects of interactions between water movement and heat transfer in the soil. Such effects are critical for a complete understanding of water-heat transport within a soil thermohydraulic regime. In this study, a fully coupled water-heat transport scheme (FCS) is incorporated into the Community Land Model (version 4.5) to replaces its original isothermal scheme, which is more complete in theory. Observational data from five sites are used to validate the performance of the FCS. The simulation results at both single-point and global scale show that the FCS improved the simulation of soil moisture and temperature. FCS better reproduced the characteristics of drier and colder surface layers in arid regions by considering the diffusion of soil water vapor, which is a nonnegligible process in soil, especially for soil surface layers, while its effects in cold regions are generally inverse. It also accounted for the sensible heat fluxes caused by liquid water flow, which can contribute to heat transfer in both surface and deep layers. The FCS affects the estimation of surface sensible heat (SH) and latent heat (LH) and provides the details of soil heat and water transportation, which benefits to understand the inner physical process of soil water-heat migration.

NAPL: SIMULATOR DOCUMENTATION (EPA/600/SR-97/102)

EPA Science Inventory

A mathematical and numerical model is developed to simulate the transport and fate of NAPLs (Non-Aqueous Phase Liquids) in near-surface granular soils. The resulting three-dimensional, three phase simulator is called NAPL. The simulator accommodates three mobile phases: water, NA...

Airborne Lidar Bathymetry Beam Diagnostics Using an Underwater Optical Detector Array

NASA Astrophysics Data System (ADS)

Birkebak, Matthew

The surface geometry of air-water interface is considered as an important factor affecting the performance of Airborne Lidar Bathymetry (ALB), and laser optical communication through the water surface. ALB is a remote sensing technique that utilizes a pulsed green (532 nm) laser mounted to an airborne platform in order to measure water depth. The water surface (i.e., air-water interface) can distort the light beam's ray-path geometry and add uncertainty to range calculation measurements. Previous studies on light refracting through a complex water surface are heavily dependent on theoretical models and simulations. In addition, only very limited work has been conducted to validate these theoretical models using experiments under well-controlled laboratory conditions. The goal of the study is to establish a clear relationship between water-surface conditions and the uncertainty of ALB measurement. This relationship will be determined by conducting more extensive empirical measurements to characterize the changes in beam slant path associated with a variety of short wavelength wind ripples, typically seen in ALB survey conditions. This study will focus on the effects of capillary and gravity-capillary waves with surface wavelengths smaller than the diameter of the laser beam on the water surface. Simulations using Monte-Carlo techniques of the ALB beam footprints and the environmental conditions were used to analyze the ray-path geometries. Based on the simulation results, laboratory experiments were then designed to test key parameters that have the greatest contribution on beam path and direction through the water. The laser beam dispersion experiments were conducted in well-controlled laboratory setting at the University of New Hampshire's Wave and Tow tank. The spatial elevations of the water surface were independently measured using a high resolution wave staff. The refracted laser beam footprint was measured using an underwater optical detector consisting of a 6x6 array of photodiodes. Image processing techniques were used to estimate the laser's incidence angle intercepted by the detector array. Beam patterns that resulted from intersection between the laser beam light field underwater and the detector array were modeled and used to calculate changes in position and orientation for water surface conditions containing wavelengths less than 0.1m. Finally, a total horizontal uncertainty (THU) model was estimated, which can be implemented in total propagated uncertainty (TPU) models for reporting as a measure of the quality of each measurement. The wave refraction error for various sea states and beam characteristics was successfully quantified using both experimental and analytical techniques.

Water structure and aqueous uranyl(VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: results from molecular simulations.

PubMed

Greathouse, Jeffery A; Cygan, Randall T

2006-06-15

Molecular dynamics simulations were performed to provide a systematic study of aqueous uranyl adsorption onto the external surface of 2:1 dioctahedral clays. Our understanding of this key process is critical in predicting the fate of radioactive contaminants in natural groundwaters. These simulations provide atomistic detail to help explain experimental trends in uranyl adsorption onto natural media containing smectite clays. Aqueous uranyl concentrations ranged from 0.027 to 0.162 M. Sodium ions and carbonate ions (0.027-0.243 M) were also present in the aqueous regions to more faithfully model a stream of uranyl-containing groundwater contacting a mineral system comprised of Na-smectite. No adsorption occurred near the pyrophyllite surface, and there was little difference in uranyl adsorption onto the beidellite and montmorillonite, despite the difference in location of clay layer charge between the two. At low uranyl concentration, the pentaaquouranyl complex dominates in solution and readily adsorbs to the clay basal plane. At higher uranyl (and carbonate) concentrations, the mono(carbonato) complex forms in solution, and uranyl adsorption decreases. Sodium adsorption onto beidellite occurred both as inner- and outer-sphere surface complexes, again with little effect on uranyl adsorption. Uranyl surface complexes consisted primarily of the pentaaquo cation (85%) and to a lesser extent the mono(carbonato) species (15%). Speciation diagrams of the aqueous region indicate that the mono(carbonato)uranyl complex is abundant at high ionic strength. Oligomeric uranyl complexes are observed at high ionic strength, particularly near the pyrophyllite and montmorillonite surfaces. Atomic density profiles of water oxygen and hydrogen atoms are nearly identical near the beidellite and montmorillonite surfaces. Water structure therefore appears to be governed by the presence of adsorbed ions and not by the location of layer charge associated with the substrate. The water oxygen density near the pyrophyllite surface is similar to the other cases, but the hydrogen density profile indicates reduced hydrogen bonding between adsorbed water molecules and the surface.

On the application of accelerated molecular dynamics to liquid water simulations.

PubMed

de Oliveira, César Augusto F; Hamelberg, Donald; McCammon, J Andrew

2006-11-16

Our group recently proposed a robust bias potential function that can be used in an efficient all-atom accelerated molecular dynamics (MD) approach to simulate the transition of high energy barriers without any advance knowledge of the potential-energy landscape. The main idea is to modify the potential-energy surface by adding a bias, or boost, potential in regions close to the local minima, such that all transitions rates are increased. By applying the accelerated MD simulation method to liquid water, we observed that this new simulation technique accelerates the molecular motion without losing its microscopic structure and equilibrium properties. Our results showed that the application of a small boost energy on the potential-energy surface significantly reduces the statistical inefficiency of the simulation while keeping all the other calculated properties unchanged. On the other hand, although aggressive acceleration of the dynamics simulation increases the self-diffusion coefficient of water molecules greatly and dramatically reduces the correlation time of the simulation, configurations representative of the true structure of liquid water are poorly sampled. Our results also showed the strength and robustness of this simulation technique, which confirm this approach as a very useful and promising tool to extend the time scale of the all-atom simulations of biological system with explicit solvent models. However, we should keep in mind that there is a compromise between the strength of the boost applied in the simulation and the reproduction of the ensemble average properties.

Experimental Water Droplet Impingement Data on Airfoils, Simulated Ice Shapes, an Engine Inlet and a Finite Wing

NASA Technical Reports Server (NTRS)

Papadakis, M.; Breer, M.; Craig, N.; Liu, X.

1994-01-01

An experimental method has been developed to determine the water droplet impingement characteristics on two- and three-dimensional aircraft surfaces. The experimental water droplet impingement data are used to validate particle trajectory analysis codes that are used in aircraft icing analyses and engine inlet particle separator analyses. The aircraft surface is covered with thin strips of blotter paper in areas of interest. The surface is then exposed to an airstream that contains a dyed-water spray cloud. The water droplet impingement data are extracted from the dyed blotter paper strips by measuring the optical reflectance of each strip with an automated reflectometer. Experimental impingement efficiency data represented for a NLF (1)-0414 airfoil, a swept MS (1)-0317 airfoil, a Boeing 737-300 engine inlet model, two simulated ice shapes and a swept NACA 0012 wingtip. Analytical impingement efficiency data are also presented for the NLF (1)-0414 airfoil and the Boeing 737-300 engine inlet model.

Critical Dipole Length for the Wetting Transition Due to Collective Water-dipoles Interactions

PubMed Central

Wang, Chunlei; Zhou, Bo; Tu, Yusong; Duan, Manyi; Xiu, Peng; Li, Jingye; Fang, Haiping

2012-01-01

The wetting behavior of water on the solid surfaces is fundamental to various physical, chemical and biological processes. Conventionally, the surface with charges or charge dipoles is hydrophilic, whereas the non-polar surface is hydrophobic though some exceptions were recently reported. Using molecular dynamics simulations, we show that there is a critical length of the charge dipoles on the solid surface. The solid surface still exhibited hydrophobic behavior when the dipole length was less than the critical value, indicating that the water molecules on the solid surface seemed not “feel” attractive interactions from the charge dipoles on the solid surface. Those unexpected observations result from the collective interactions between the water molecules and charge dipoles on the solid surface, where the steric exclusion effect between water molecules greatly reduces the water-dipole interactions. Remarkably, the steric exclusion effect is also important for surfaces with charge dipole lengths greater than this critical length. PMID:22496954

Enhancement of Water Evaporation on Solid Surfaces with Nanoscale Hydrophobic-Hydrophilic Patterns.

PubMed

Wan, Rongzheng; Wang, Chunlei; Lei, Xiaoling; Zhou, Guoquan; Fang, Haiping

2015-11-06

Using molecular dynamics simulations, we show that the evaporation of nanoscale water on hydrophobic-hydrophilic patterned surfaces is unexpectedly faster than that on any surfaces with uniform wettability. The key to this phenomenon is that, on the patterned surface, the evaporation rate from the hydrophilic region only slightly decreases due to the correspondingly increased water thickness; meanwhile, a considerable number of water molecules evaporate from the hydrophobic region despite the lack of water film. Most of the evaporated water from the hydrophobic region originates from the hydrophilic region by diffusing across the contact lines. Further analysis shows that the evaporation rate from the hydrophobic region is approximately proportional to the total length of the contact lines.

Detailed validation of the bidirectional effect in various Case I and Case II waters.

PubMed

Gleason, Arthur C R; Voss, Kenneth J; Gordon, Howard R; Twardowski, Michael; Sullivan, James; Trees, Charles; Weidemann, Alan; Berthon, Jean-François; Clark, Dennis; Lee, Zhong-Ping

2012-03-26

Simulated bidirectional reflectance distribution functions (BRDF) were compared with measurements made just beneath the water's surface. In Case I water, the set of simulations that varied the particle scattering phase function depending on chlorophyll concentration agreed more closely with the data than other models. In Case II water, however, the simulations using fixed phase functions agreed well with the data and were nearly indistinguishable from each other, on average. The results suggest that BRDF corrections in Case II water are feasible using single, average, particle scattering phase functions, but that the existing approach using variable particle scattering phase functions is still warranted in Case I water.

The Contribution of Reservoirs to Global Land Surface Water Storage Variations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Tian; Nijssen, Bart; Gao, Huilin

Man-made reservoirs play a key role in the terrestrial water system. They alter water fluxes at the land surface and impact surface water storage through water management regulations for diverse purposes such as irrigation, municipal water supply, hydropower generation, and flood control. Although most developed countries have established sophisticated observing systems for many variables in the land surface water cycle, long-term and consistent records of reservoir storage are much more limited and not always shared. Furthermore, most land surface hydrological models do not represent the effects of water management activities. Here, the contribution of reservoirs to seasonal water storage variationsmore » is investigated using a large-scale water management model to simulate the effects of reservoir management at basin and continental scales. The model was run from 1948 to 2010 at a spatial resolution of 0.258 latitude–longitude. A total of 166 of the largest reservoirs in the world with a total capacity of about 3900 km3 (nearly 60%of the globally integrated reservoir capacity) were simulated. The global reservoir storage time series reflects the massive expansion of global reservoir capacity; over 30 000 reservoirs have been constructed during the past half century, with a mean absolute interannual storage variation of 89 km3. The results indicate that the average reservoir-induced seasonal storage variation is nearly 700 km3 or about 10%of the global reservoir storage. For some river basins, such as the Yellow River, seasonal reservoir storage variations can be as large as 72%of combined snow water equivalent and soil moisture storage.« less

Hydraulic Characteristics of Bedrock Constrictions and Evaluation of One- and Two-Dimensional Models of Flood Flow on the Big Lost River at the Idaho National Engineering and Environmental Laboratory, Idaho

USGS Publications Warehouse

Berenbrock, Charles; Rousseau, Joseph P.; Twining, Brian V.

2007-01-01

A 1.9-mile reach of the Big Lost River, between the Idaho National Engineering and Environmental Laboratory (INEEL) diversion dam and the Pioneer diversion structures, was investigated to evaluate the effects of streambed erosion and bedrock constrictions on model predictions of water-surface elevations. Two one-dimensional (1-D) models, a fixed-bed surface-water flow model (HEC-RAS) and a movable-bed surface-water flow and sediment-transport model (HEC-6), were used to evaluate these effects. The results of these models were compared to the results of a two-dimensional (2-D) fixed-bed model [Transient Inundation 2-Dimensional (TRIM2D)] that had previously been used to predict water-surface elevations for peak flows with sufficient stage and stream power to erode floodplain terrain features (Holocene inset terraces referred to as BLR#6 and BLR#8) dated at 300 to 500 years old, and an unmodified Pleistocene surface (referred to as the saddle area) dated at 10,000 years old; and to extend the period of record at the Big Lost River streamflow-gaging station near Arco for flood-frequency analyses. The extended record was used to estimate the magnitude of the 100-year flood and the magnitude of floods with return periods as long as 10,000 years. In most cases, the fixed-bed TRIM2D model simulated higher water-surface elevations, shallower flow depths, higher flow velocities, and higher stream powers than the fixed-bed HEC-RAS and movable-bed HEC-6 models for the same peak flows. The HEC-RAS model required flow increases of 83 percent [100 to 183 cubic meters per second (m3/s)], and 45 percent (100 to 145 m3/s) to match TRIM2D simulations of water-surface elevations at two paleoindicator sites that were used to determine peak flows (100 m3/s) with an estimated return period of 300 to 500 years; and an increase of 13 percent (150 to 169 m3/s) to match TRIM2D water-surface elevations at the saddle area that was used to establish the peak flow (150 m3/s) of a paleoflood with a return period of 10,000 years. A field survey of the saddle area, however, indicated that the elevation of the lowest point on the saddle area was 1.2 feet higher than indicated on the 2-ft contour map that was used in the TRIM2D model. Because of this elevation discrepancy, HEC-RAS model simulations indicated that a peak flow of at least 210 m3/s would be needed to initiate flow across the 10,000-year old Pleistocene surface. HEC-6 modeling results indicated that to compensate for the effects of streambed scour, additional flow increases would be needed to match HEC-RAS and TRIM2D water-surface elevations along the upper and middle reaches of the river, and to compensate for sediment deposition, a slight decrease in flows would be needed to match HEC-RAS water-surface elevations along the lower reach of the river. Differences in simulated water-surface elevations between the TRIM2D and the HEC-RAS and HEC-6 models are attributed primarily to differences in topographic relief and to differences in the channel and floodplain geometries used in these models. Topographic differences were sufficiently large that it was not possible to isolate the effects of these differences on simulated water-surface elevations from those attributable to the effects of supercritical flow, streambed scour, and sediment deposition.

Numerical Simulation of the Water Cycle Change Over the 20th Century

NASA Technical Reports Server (NTRS)

Bosilovich, Michael G.; Schubert, Siegfried D.

2003-01-01

We have used numerical models to test the impact of the change in Sea Surface Temperatures (SSTs) and carbon dioxide (CO2) concentration on the global circulation, particularly focusing on the hydrologic cycle, namely the global cycling of water and continental recycling of water. We have run four numerical simulations using mean annual SST from the early part of the 20th century (1900-1920) and the later part (1980-2000). In addition, we vary the CO2 concentrations for these periods as well. The duration of the simulations is 15 years, and the spatial resolution is 2 degrees. We use passive tracers to study the geographical sources of water. Surface evaporation from predetermined continental and oceanic regions provides the source of water for each passive tracer. In this way, we compute the percent of precipitation of each region over the globe. This can also be used to estimate precipitation recycling. In addition, we are using the passive tracers to independently compute the global cycling of water (compared to the traditional, Q/P calculation).

Water levels and groundwater and surface-water exchanges in lakes of the northeast Twin Cities Metropolitan Area, Minnesota, 2002 through 2015

USGS Publications Warehouse

Jones, Perry M.; Trost, Jared J.; Erickson, Melinda L.

2016-10-19

OverviewThis study assessed lake-water levels and regional and local groundwater and surface-water exchanges near northeast Twin Cities Metropolitan Area lakes applying three approaches: statistical analysis, field study, and groundwater-flow modeling.  Statistical analyses of lake levels were completed to assess the effect of physical setting and climate on lake-level fluctuations of selected lakes. A field study of groundwater and surface-water interactions in selected lakes was completed to (1) estimate potential percentages of surface-water contributions to well water across the northeast Twin Cities Metropolitan Area, (2) estimate general ages for waters extracted from the wells, and (3) assess groundwater inflow to lakes and lake-water outflow to aquifers downgradient from White Bear Lake.  Groundwater flow was simulated using a steady-state, groundwater-flow model to assess regional groundwater and surface-water exchanges and the effects of groundwater withdrawals, climate, and other factors on water levels of northeast Twin Cities Metropolitan Area lakes.

Influence of the Aral Sea negative water balance on its seasonal circulation and ventilation patterns: use of a 3d hydrodynamic model.

NASA Astrophysics Data System (ADS)

Sirjacobs, D.; Grégoire, M.; Delhez, E.; Nihoul, J.

2003-04-01

Within the context of the EU INCO-COPERNICUS program "Desertification in the Aral Sea Region: A study of the Natural and Anthropogenic Impacts" (Contract IAC2-CT-2000-10023), a large-scale 3D hydrodynamic model was adapted to address specifically the macroscale processes affecting the Aral Sea water circulation and ventilation. The particular goal of this research is to simulate the effect of lasting negative water balance on the 3D seasonal circulation, temperature, salinity and water-mixing fields of the Aral Sea. The original Aral Sea seasonal hydrodynamism is simulated with the average seasonal forcings corresponding to the period from 1956 to 1960. This first investigation concerns a period of relative stability of the water balance, before the beginning of the drying process. The consequences of the drying process on the hydrodynamic of the Sea will be studied by comparing this first results with the simulation representing the average situation for the years 1981 to 1985, a very low river flow period. For both simulation periods, the forcing considered are the seasonal fluctuations of wind fields, precipitation, evaporation, river discharge and salinity, cloud cover, air temperature and humidity. The meteorological forcings were adapted to the common optimum one-month temporal resolution of the available data sets. Monthly mean kinetic energy flux and surface tensions were calculated from daily ECMWF wind data. Monthly in situ precipitation, surface air temperature and humidity fields were interpolated from data obtained from the Russian Hydrological and Meteorological Institute. Monthly water discharge and average salinity of the river water were considered for both Amu Darya and Syr Darya river over each simulation periods. The water mass conservation routines allowed the simulation of a changing coastline by taking into account local drying and flooding events of particular grid points. Preliminary barotropic runs were realised (for the 1951-1960 situation, before drying up began) in order to get a first experience of the behaviour of the hydrodynamic model. These first runs provide results about the evolution of the following state variables: elevation of the sea surface, 3D fields of vertical and horizontal flows, 2D fields of average horizontal flows and finally the 3D fields of turbulent kinetic energy. The mean seasonal salinity and temperature fields (in-situ data gathered by the Russian Hydrological and Meteorological Institute) are available for the two simulated periods and will allow a first validation of the hydrodynamic model. Various satellites products were identified, collected and processed in the frame of this research project and will be used for the validation of the model outputs. Seasonal level changes measurements derived from water table change will serve for water balance validation and sea surface temperature for hydrodynamics validation.

Water, Energy, and Biogeochemical Model (WEBMOD), user’s manual, version 1

USGS Publications Warehouse

Webb, Richard M.T.; Parkhurst, David L.

2017-02-08

The Water, Energy, and Biogeochemical Model (WEBMOD) uses the framework of the U.S. Geological Survey (USGS) Modular Modeling System to simulate fluxes of water and solutes through watersheds. WEBMOD divides watersheds into model response units (MRU) where fluxes and reactions are simulated for the following eight hillslope reservoir types: canopy; snowpack; ponding on impervious surfaces; O-horizon; two reservoirs in the unsaturated zone, which represent preferential flow and matrix flow; and two reservoirs in the saturated zone, which also represent preferential flow and matrix flow. The reservoir representing ponding on impervious surfaces, currently not functional (2016), will be implemented once the model is applied to urban areas. MRUs discharge to one or more stream reservoirs that flow to the outlet of the watershed. Hydrologic fluxes in the watershed are simulated by modules derived from the USGS Precipitation Runoff Modeling System; the National Weather Service Hydro-17 snow model; and a topography-driven hydrologic model (TOPMODEL). Modifications to the standard TOPMODEL include the addition of heterogeneous vertical infiltration rates; irrigation; lateral and vertical preferential flows through the unsaturated zone; pipe flow draining the saturated zone; gains and losses to regional aquifer systems; and the option to simulate baseflow discharge by using an exponential, parabolic, or linear decrease in transmissivity. PHREEQC, an aqueous geochemical model, is incorporated to simulate chemical reactions as waters evaporate, mix, and react within the various reservoirs of the model. The reactions that can be specified for a reservoir include equilibrium reactions among water; minerals; surfaces; exchangers; and kinetic reactions such as kinetic mineral dissolution or precipitation, biologically mediated reactions, and radioactive decay. WEBMOD also simulates variations in the concentrations of the stable isotopes deuterium and oxygen-18 as a result of varying inputs, mixing, and evaporation. This manual describes the WEBMOD input and output files, along with the algorithms and procedures used to simulate the hydrology and water quality in a watershed. Examples are presented that demonstrate hydrologic processes, weathering reactions, and isotopic evolution in an alpine watershed and the effect of irrigation on water flows and salinity in an intensively farmed agricultural area.

Simulating Snow in Canadian Boreal Environments with CLASS for ESM-SnowMIP

NASA Astrophysics Data System (ADS)

Wang, L.; Bartlett, P. A.; Derksen, C.; Ireson, A. M.; Essery, R.

2017-12-01

The ability of land surface schemes to provide realistic simulations of snow cover is necessary for accurate representation of energy and water balances in climate models. Historically, this has been particularly challenging in boreal forests, where poor treatment of both snow masking by forests and vegetation-snow interaction has resulted in biases in simulated albedo and snowpack properties, with subsequent effects on both regional temperatures and the snow albedo feedback in coupled simulations. The SnowMIP (Snow Model Intercomparison Project) series of experiments or `MIPs' was initiated in order to provide assessments of the performance of various snow- and land-surface-models at selected locations, in order to understand the primary factors affecting model performance. Here we present preliminary results of simulations conducted for the third such MIP, ESM-SnowMIP (Earth System Model - Snow Model Intercomparison Project), using the Canadian Land Surface Scheme (CLASS) at boreal forest sites in central Saskatchewan. We assess the ability of our latest model version (CLASS 3.6.2) to simulate observed snowpack properties (snow water equivalent, density and depth) and above-canopy albedo over 13 winters. We also examine the sensitivity of these simulations to climate forcing at local and regional scales.

Contrastive Analysis of Meteorological Element Effect Simulated by parameterization schemes Land Surface Process of Noah and CLM4 over the Yellow River Source Region

NASA Astrophysics Data System (ADS)

Zhang, Y.; Wen, X.

2017-12-01

The Yellow River source region is situated in the northeast Tibetan Plateau, which is considered as a global climate change hot-spot and one of the most sensitive areas in terms of response to global warming in view of its fragile ecosystem. This region plays an irreplaceable role for downstream water supply of The Yellow River because of its unique topography and variable climate. The water energy cycle processes of the Yellow River source Region from July to September in 2015 were simulated by using the WRF mesoscale numerical model. The two groups respectively used Noah and CLM4 parameterization schemes of land surface process. Based on the observation data of GLDAS data set, ground automatic weather station and Zoige plateau wetland ecosystem research station, the simulated values of near surface meteorological elements and surface energy parameters of two different schemes were compared. The results showed that the daily variations about meteorological factors in Zoige station in September were simulated quite well by the model. The correlation coefficient between the simulated temperature and humidity of the CLM scheme were 0.88 and 0.83, the RMSE were 1.94 ° and 9.97%, and the deviation Bias were 0.04 ° and 3.30%, which was closer to the observation data than the Noah scheme. The correlation coefficients of net radiation, surface heat flux, upward short wave and upward longwave radiation were respectively 0.86, 0.81, 0.84 and 0.88, which corresponded better than the observation data. The sensible heat flux and latent heat flux distribution of the Noah scheme corresponded quite well to GLDAS. the distribution and magnitude of 2m relative humidity and soil moisture were closer to surface observation data because the CLM scheme described the photosynthesis and evapotranspiration of land surface vegetation more rationally. The simulating abilities of precipitation and downward longwave radiation need to be improved. This study provides a theoretical basis for the numerical simulation of water energy cycle in the source region over the Yellow River basin.

The Influence of Climate Change on Irrigated Water Demands and Surface Water Availability of the Yellow River Basin

NASA Astrophysics Data System (ADS)

Troy, T. J.; Zhang, J.

2017-12-01

Balancing irrigated water demands and surface water availability is critical for sustainable water resources management. In China, irrigation is the largest water user, and there is concern that irrigated water demands will be affected by climate change. If the relationship between climate change, irrigated water demands and surface water availability is quantified, then effective measures can be developed to maintain food production while ensuring water sustainability. This research focuses on the Yellow River, the second longest in China, and analyzes the impact of historical and projected climate change on agricultural water demands and surface water availability. Corn and wheat are selected as representative crops to estimate the effect of temperature and precipitin changes on irrigated water demands. The VIC model is used to simulate daily streamflow throughout the Yellow River, providing estimates of surface water availability. Overall, results indicate the irrigated water need and surface water availability are impacted by climate change, with spatially varying impacts depending on spatial patterns of climate trends and river network position. This research provides insight into water security in the Yellow River basin, indicating where water efficiency measures are needed and where they are not.

Revealing Surface Waters on an Antifreeze Protein by Fusion Protein Crystallography Combined with Molecular Dynamic Simulations.

PubMed

Sun, Tianjun; Gauthier, Sherry Y; Campbell, Robert L; Davies, Peter L

2015-10-08

Antifreeze proteins (AFPs) adsorb to ice through an extensive, flat, relatively hydrophobic surface. It has been suggested that this ice-binding site (IBS) organizes surface waters into an ice-like clathrate arrangement that matches and fuses to the quasi-liquid layer on the ice surface. On cooling, these waters join the ice lattice and freeze the AFP to its ligand. Evidence for the generality of this binding mechanism is limited because AFPs tend to crystallize with their IBS as a preferred protein-protein contact surface, which displaces some bound waters. Type III AFP is a 7 kDa globular protein with an IBS made up two adjacent surfaces. In the crystal structure of the most active isoform (QAE1), the part of the IBS that docks to the primary prism plane of ice is partially exposed to solvent and has clathrate waters present that match this plane of ice. The adjacent IBS, which matches the pyramidal plane of ice, is involved in protein-protein crystal contacts with few surface waters. Here we have changed the protein-protein contacts in the ice-binding region by crystallizing a fusion of QAE1 to maltose-binding protein. In this 1.9 Å structure, the IBS that fits the pyramidal plane of ice is exposed to solvent. By combining crystallography data with MD simulations, the surface waters on both sides of the IBS were revealed and match well with the target ice planes. The waters on the pyramidal plane IBS were loosely constrained, which might explain why other isoforms of type III AFP that lack the prism plane IBS are less active than QAE1. The AFP fusion crystallization method can potentially be used to force the exposure to solvent of the IBS on other AFPs to reveal the locations of key surface waters.

Structural Dynamics of Carbon Dots in Water and N, N-Dimethylformamide Probed by All-Atom Molecular Dynamics Simulations.

PubMed

Paloncýová, Markéta; Langer, Michal; Otyepka, Michal

2018-04-10

Carbon dots (CDs), one of the youngest members of the carbon nanostructure family, are now widely experimentally studied for their tunable fluorescence properties, bleaching resistance, and biocompatibility. Their interaction with biomolecular systems has also been explored experimentally. However, many atomistic details still remain unresolved. Molecular dynamics (MD) simulations enabling atomistic and femtosecond resolutions simultaneously are a well-established tool of computational chemistry which can provide useful insights into investigated systems. Here we present a full procedure for performing MD simulations of CDs. We developed a builder for generating CDs of a desired size and with various oxygen-containing surface functional groups. Further, we analyzed the behavior of various CDs differing in size, surface functional groups, and degrees of functionalization by MD simulations. These simulations showed that surface functionalized CDs are stable in a water environment through the formation of an extensive hydrogen bonding network. We also analyzed the internal dynamics of individual layers of CDs and evaluated the role of surface functional groups on CD stability. We observed that carboxyl groups interconnected the neighboring layers and decreased the rate of internal rotations. Further, we monitored changes in the CD shape caused by an excess of charged carboxyl groups or carbonyl groups. In addition to simulations in water, we analyzed the behavior of CDs in the organic solvent DMF, which decreased the stability of pure CDs but increased the level of interlayer hydrogen bonding. We believe that the developed protocol, builder, and parameters will facilitate future studies addressing various aspects of structural features of CDs and nanocomposites containing CDs.

Ground-Water Contributions to Reservoir Storage and the Effect on Estimates of Firm Yield for Reservoirs in Massachusetts

USGS Publications Warehouse

Archfield, Stacey A.; Carlson, Carl S.

2006-01-01

Potential ground-water contributions to reservoir storage were determined for nine reservoirs in Massachusetts that had shorelines in contact with sand and gravel aquifers. The effect of ground water on firm yield was not only substantial, but furthermore, the firm yield of a reservoir in contact with a sand and gravel aquifer was always greater when the ground-water contribution was included in the water balance. Increases in firm yield ranged from 2 to 113 percent, with a median increase in firm yield of 10 percent. Additionally, the increase in firm yield in two reservoirs was greater than 85 percent. This study identified a set of equations that are based on an analytical solution to the ground-water-flow equation for the case of one-dimensional flow in a finite-width aquifer bounded by a linear surface-water feature such as a stream. These equations, which require only five input variables, were incorporated into an existing firm-yield-estimator (FYE) model, and the potential effect of ground water on firm yield was evaluated. To apply the FYE model to a reservoir in Massachusetts, the model requires that the drainage area to the reservoir be clearly defined and that some surface water flows into the reservoir. For surface-water-body shapes having a more realistic representation of a reservoir shoreline than a stream, a comparison of ground-water-flow rates simulated by the ground-water equations with flow rates simulated by a two-dimensional, finite-difference ground-water-flow model indicate that the agreement between the simulated flow rates is within ?10 percent when the ratio of the distance from the reservoir shoreline to the aquifer boundary to the length of shoreline in contact with the aquifer is between values of 0.5 and 3.5. Idealized reservoir-aquifer systems were assumed to verify that the ground-water-flow equations were implemented correctly into the existing FYE model; however, the modified FYE model has not been validated through a comparison of simulated and observed data. A comparison of simulated and observed reservoir water levels would further define limitations to the applicability of the ground-water-flow equations to reservoirs in Massachusetts whose shorelines are in contact with a sand and gravel aquifer.

Simulation using HYDRUS-2D for Soil Water and Heat Transfer under Drip Irrigation with 95oC Hot Water

NASA Astrophysics Data System (ADS)

Ito, Y.; Noborio, K.

2015-12-01

In Japan, soil disinfection with hot water has been popular since the use of methyl bromide was restricted in 2005. Decreasing the amount of hot water applied may make farmers reduce the operation cost. To determine the appropriate amount of hot water needed for soil disinfection, HYDRUS-2D was evaluated. A field experiment was conducted and soil water content and soil temperature were measured at 5, 10, 20, 40, 60, 80 and 100 cm deep when 95oC hot water was applied. Irrigation tubing equipped with drippers every 30 cm were laid at the soil surface, z=0 cm. An irrigation rate for each dripper was 0.83 cm min-1 between t=0 and 120 min, and thereafter it was zero. Temperature of irrigation water was 95oC. Total simulation time with HYDRUS-2D was 720 min for a homogeneous soil. A simulating domain was selected as x=60 cm and z=100 cm. A potential evaporation rate was assumed to be 0 cm min-1 because the soil surface was covered with a plastic sheet. The boundary condition at the bottom was free drainage and those of both sides were no-flux conditions. Hydraulic properties and bulk densities measured at each depth were used for simulation. It was assumed that there was no organic matter contained. Soil thermal properties were adopted from previous study and HYDRUS 2D. Simulated temperatures at 5, 10, 20 and 40 cm deep agreed well with those measured although simulated temperatures at 60, 80, and 100 cm deep were overly estimated. Estimates of volumetric water content at 5 cm deep agreed well with measured values. Simulated values at 10 to 100 cm deep were overly estimated by 0.1 to 0.3 (m3 m-3). The deeper the soil became, the more the simulated wetting front lagged behind the measured one. It was speculated that water viscosity estimated smaller at high temperature might attributed to the slower advances of wetting front simulated with HYDRUS 2-D.

Modelling surface water-groundwater interaction with a conceptual approach: model development and application in New Zealand

NASA Astrophysics Data System (ADS)

Yang, J.; Zammit, C.; McMillan, H. K.

2016-12-01

As in most countries worldwide, water management in lowland areas is a big concern for New Zealand due to its economic importance for water related human activities. As a result, the estimation of available water resources in these areas (e.g., for irrigation and water supply purpose) is crucial and often requires an understanding of complex hydrological processes, which are often characterized by strong interactions between surface water and groundwater (usually expressed as losing and gaining rivers). These processes are often represented and simulated using integrated physically based hydrological models. However models with physically based groundwater modules typically require large amount of non-readily available geologic and aquifer information and are computationally intensive. Instead, this paper presents a conceptual groundwater model that is fully integrated into New Zealand's national hydrological model TopNet based on TopModel concepts (Beven, 1992). Within this conceptual framework, the integrated model can simulate not only surface processes, but also groundwater processes and surface water-groundwater interaction processes (including groundwater flow, river-groundwater interaction, and groundwater interaction with external watersheds). The developed model was applied to two New Zealand catchments with different hydro-geological and climate characteristics (Pareora catchment in the Canterbury Plains and Grey catchment on the West Coast). Previous studies have documented strong interactions between the river and groundwater, based on the analysis of a large number of concurrent flow measurements and associated information along the river main stem. Application of the integrated hydrological model indicates flow simulation (compared to the original hydrological model conceptualisation) during low flow conditions are significantly improved and further insights on local river dynamics are gained. Due to its conceptual characteristics and low level of data requirement, the integrated model could be used at local and national scales to improve the simulation of hydrological processes in non-topographically driven areas (where groundwater processes are important), and to assess impact of climate change on the integrated hydrological cycle in these areas.

Simulation of ground-water flow in the St. Peter aquifer in an area contaminated by coal-tar derivatives, St. Louis Park, Minnesota. Water Resources Investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lorenz, D.L.; Stark, J.R.

1990-01-01

A model constructed to simulate ground-water flow in part of the Prairie du Chien-Jordan and St. Peter aquifers, St. Louis Park, Minnesota, was used to test hypotheses about the movement of ground water contaminated with coal-tar derivatives and to simulate alternatives for reducing the downgradient movement of contamination in the St. Peter aquifer. The model, constructed for a previous study, was applied to simulate the effects of current ground-water withdrawals on the potentiometric surface of the St. Peter aquifer. Model simulations predict that the multiaquifer wells have the potential to limit downgradient migration of contaminants in the St. Peter aquifermore » caused by cones of depression created around the multiaquifer wells. Differences in vertical leakage to the St. Peter aquifer may exist in areas of bedrock valleys. Model simulations indicate that these differences are not likely to affect significantly the general patterns of ground-water flow.« less

Use of a three-dimensional model for the analysis of the ground-water flow system in Parker Valley, Arizona and California

USGS Publications Warehouse

Tucci, Patrick

1982-01-01

A three-dimensional, finite-difference model was used to simulate ground-water flow conditions in Parker Valley. The study evaluated present knowledge and concepts of the ground-water system and the ability of the model to represent the system. Modeling assumptions and generalized physical parameters that were used may have transfer value in the construction and calibration of models of other basins along the lower Colorado River. The aquifer was simulated in two layers to represent the three-dimensional system. Ground-water conditions were simulated for 1940-41, the mid-1960's, and 1980. Overall model results generally compared favorably with available field information. The model results showed that for 1940-41 the Colorado River was a losing stream through out Parker Valley. Infiltration of surface water from the river was the major source of recharge. The dominant mechanism of discharge was evapotranspiration by phreatophytes. Agricultural development between 1941 and the mid-1960 's resulted in significant changes to the ground-water system. Model results for conditions in the mid-1960 's showed that the Colorado River had become a gaining stream in the northern part of the valley as a result of higher water levels. The rise in water levels was caused by infiltration of applied irrigation water. Diminished water-level gradients from the river in the rest of the valley reduced the amount of infiltration of surface water from the river. Models results for conditions in 1980 showed that ground-water level rises of several feet caused further reduction in the amount of surface-water infiltration from the river. (USGS)

On improving cold region hydrological processes in the Canadian Land Surface Scheme

NASA Astrophysics Data System (ADS)

Ganji, Arman; Sushama, Laxmi; Verseghy, Diana; Harvey, Richard

2017-01-01

Regional and global climate model simulated streamflows for high-latitude regions show systematic biases, particularly in the timing and magnitude of spring peak flows. Though these biases could be related to the snow water equivalent and spring temperature biases in models, a good part of these biases is due to the unaccounted effects of non-uniform infiltration capacity of the frozen ground and other related processes. In this paper, the treatment of frozen water in the Canadian Land Surface Scheme (CLASS), which is used in the Canadian regional and global climate models, is modified to include fractional permeable area, supercooled liquid water and a new formulation for hydraulic conductivity. The impact of these modifications on the regional hydrology, particularly streamflow, is assessed by comparing three simulations performed with the original and two modified versions of CLASS, driven by atmospheric forcing data from the European Centre for Medium-Range Weather Forecast (ECMWF) reanalysis (ERA-Interim) for the 1990-2001 period over a northeast Canadian domain. The two modified versions of CLASS differ in the soil hydraulic conductivity and matric potential formulations, with one version being based on formulations from a previous study and the other one is newly proposed. Results suggest statistically significant decreases in infiltration and therefore soil moisture during the snowmelt season for the simulation with the new hydraulic conductivity and matric potential formulations and fractional permeable area concept compared to the original version of CLASS, which is also reflected in the increased spring surface runoff and streamflows in this simulation with modified CLASS over most of the study domain. The simulated spring peaks and their timing in this simulation are also in better agreement to those observed. This study thus demonstrates the importance of treatment of frozen water for realistic simulation of streamflows.

A Systematic Evaluation of Noah-MP in Simulating Land-Atmosphere Energy, Water, and Carbon Exchanges Over the Continental United States

NASA Astrophysics Data System (ADS)

Ma, Ning; Niu, Guo-Yue; Xia, Youlong; Cai, Xitian; Zhang, Yinsheng; Ma, Yaoming; Fang, Yuanhao

2017-11-01

Accurate simulation of energy, water, and carbon fluxes exchanging between the land surface and the atmosphere is beneficial for improving terrestrial ecohydrological and climate predictions. We systematically assessed the Noah land surface model (LSM) with mutiparameterization options (Noah-MP) in simulating these fluxes and associated variations in terrestrial water storage (TWS) and snow cover fraction (SCF) against various reference products over 18 United States Geological Survey two-digital hydrological unit code regions of the continental United States (CONUS). In general, Noah-MP captures better the observed seasonal and interregional variability of net radiation, SCF, and runoff than other variables. With a dynamic vegetation model, it overestimates gross primary productivity by 40% and evapotranspiration (ET) by 22% over the whole CONUS domain; however, with a prescribed climatology of leaf area index, it greatly improves ET simulation with relative bias dropping to 4%. It accurately simulates regional TWS dynamics in most regions except those with large lakes or severely affected by irrigation and/or impoundments. Incorporating the lake water storage variations into the modeled TWS variations largely reduces the TWS simulation bias more obviously over the Great Lakes with model efficiency increasing from 0.18 to 0.76. Noah-MP simulates runoff well in most regions except an obvious overestimation (underestimation) in the Rio Grande and Lower Colorado (New England). Compared with North American Land Data Assimilation System Phase 2 (NLDAS-2) LSMs, Noah-MP shows a better ability to simulate runoff and a comparable skill in simulating Rn but a worse skill in simulating ET over most regions. This study suggests that future model developments should focus on improving the representations of vegetation dynamics, lake water storage dynamics, and human activities including irrigation and impoundments.

Climate-induced warming of lakes can be either amplified or suppressed by trends in water clarity

USGS Publications Warehouse

Rose, Kevin C.; Winslow, Luke A.; Read, Jordan S.; Hansen, Gretchen J. A.

2016-01-01

Climate change is rapidly warming aquatic ecosystems including lakes and reservoirs. However, variability in lake characteristics can modulate how lakes respond to climate. Water clarity is especially important both because it influences the depth range over which heat is absorbed, and because it is changing in many lakes. Here, we show that simulated long-term water clarity trends influence how both surface and bottom water temperatures of lakes and reservoirs respond to climate change. Clarity changes can either amplify or suppress climate-induced warming, depending on lake depth and the direction of clarity change. Using a process-based model to simulate 1894 north temperate lakes from 1979 to 2012, we show that a scenario of decreasing clarity at a conservative yet widely observed rate of 0.92% yr−1 warmed surface waters and cooled bottom waters at rates comparable in magnitude to climate-induced warming. For lakes deeper than 6.5 m, decreasing clarity was sufficient to fully offset the effects of climate-induced warming on median whole-lake mean temperatures. Conversely, a scenario increasing clarity at the same rate cooled surface waters and warmed bottom waters relative to baseline warming rates. Furthermore, in 43% of lakes, increasing clarity more than doubled baseline bottom temperature warming rates. Long-term empirical observations of water temperature in lakes with and without clarity trends support these simulation results. Together, these results demonstrate that water clarity trends may be as important as rising air temperatures in determining how waterbodies respond to climate change.

Numerical analysis of the bucket surface roughness effects in Pelton turbine

NASA Astrophysics Data System (ADS)

Xiao, Y. X.; Zeng, C. J.; Zhang, J.; Yan, Z. G.; Wang, Z. W.

2013-12-01

The internal flow of a Pelton turbine is quite complex. It is difficult to analyse the unsteady free water sheet flow in the rotating bucket owing to the lack of a sound theory. Affected by manufacturing technique and silt abrasion during the operation, the bucket surface roughness of Pelton turbine may be too great, and thereby influence unit performance. To investigate the effect of bucket roughness on Pelton turbine performance, this paper presents the numerical simulation of the interaction between the jet and the bucket in a Pelton turbine. The unsteady three-dimensional numerical simulations were performed with CFX code by using the SST turbulence model coupling the two-phase flow volume of fluid method. Different magnitude orders of bucket surface roughness were analysed and compared. Unsteady numerical results of the free water sheet flow patterns on bucket surface, torque and unit performance for each bucket surface roughness were generated. The total pressure distribution on bucket surface is used to show the free water sheet flow pattern on bucket surface. By comparing the variation of water sheet flow patterns on bucket surface with different roughness, this paper qualitatively analyses how the bucket surface roughness magnitude influences the impeding effect on free water sheet flow. Comparison of the torque variation of different bucket surface roughness highlighted the effect of the bucket surface roughness on the Pelton turbine output capacity. To further investigate the effect of bucket surface roughness on Pelton turbine performance, the relation between the relative efficiency loss rate and bucket surface roughness magnitude is quantitatively analysed. The result can be used to predict and evaluate the Pelton turbine performance.

Drug-polymer interactions at water-crystal interfaces and implications for crystallization inhibition: molecular dynamics simulations of amphiphilic block copolymer interactions with tolazamide crystals.

PubMed

Gao, Yi; Olsen, Kenneth W

2015-07-01

A diblock copolymer, poly(ethylene glycol)-block-poly(lactic acid) (PEG-b-PLA), modulates the crystal growth of tolazamide (TLZ), resulting in a crystal morphology change from needles to plates in aqueous media. To understand this crystal surface drug-polymer interaction, we conducted molecular dynamics simulations on crystal surfaces of TLZ in water containing PEG-b-PLA. A 130-ns simulation of the polymer in a large water box was run before initiating 50 ns simulations with each of the crystal surfaces. The simulations demonstrated differentiated drug-polymer interactions that are consistent with experimental studies. Interaction of PEG-b-PLA with the (001) face occurred more rapidly (≤10 ns) and strongly (total interaction energy of -121.1 kJ/mol/monomer) than that with the (010) face (∼35 ns, -85.4 kJ/mol/monomer). There was little interaction with the (100) face. Hydrophobic and van der Waals (VDW) interactions were the dominant forces, accounting for more than 90% of total interaction energies. It suggests that polymers capable of forming strong hydrophobic and VDW interactions might be more effective in inhibiting crystallization of poorly water-soluble and hydrophobic drugs in aqueous media (such as gastrointestinal fluid) than those with hydrogen-bonding capacities. Such in-depth analysis and understanding facilitate the rational selection of polymers in designing supersaturation-based enabling formulations. © 2015 Wiley Periodicals, Inc. and the American Pharmacists Association.

Evaporation of nanoscale water on a uniformly complete wetting surface at different temperatures.

PubMed

Guo, Yuwei; Wan, Rongzheng

2018-05-03

The evaporation of nanoscale water films on surfaces affects many processes in nature and industry. Using molecular dynamics (MD) simulations, we show the evaporation of a nanoscale water film on a uniformly complete wetting surface at different temperatures. With the increase in temperature, the growth of the water evaporation rate becomes slow. Analyses show that the hydrogen bond (H-bond) lifetimes and orientational autocorrelation times of the outermost water film decrease slowly with the increase in temperature. Compared to a thicker water film, the H-bond lifetimes and orientational autocorrelation times of a monolayer water film are much slower. This suggests that the lower evaporation rate of the monolayer water film on a uniformly complete wetting surface may be caused by the constriction of the water rotation due to the substrate. This finding may be helpful for controlling nanoscale water evaporation within a certain range of temperatures.

Muon simulation codes MUSIC and MUSUN for underground physics

NASA Astrophysics Data System (ADS)

Kudryavtsev, V. A.

2009-03-01

The paper describes two Monte Carlo codes dedicated to muon simulations: MUSIC (MUon SImulation Code) and MUSUN (MUon Simulations UNderground). MUSIC is a package for muon transport through matter. It is particularly useful for propagating muons through large thickness of rock or water, for instance from the surface down to underground/underwater laboratory. MUSUN is designed to use the results of muon transport through rock/water to generate muons in or around underground laboratory taking into account their energy spectrum and angular distribution.

Water Adsorption on Clean and Defective Anatase TiO2 (001) Nanotube Surfaces: A Surface Science Approach.

PubMed

Kenmoe, Stephane; Lisovski, Oleg; Piskunov, Sergei; Bocharov, Dmitry; Zhukovskii, Yuri F; Spohr, Eckhard

2018-05-31

We use ab initio molecular dynamics simulations to study the adsorption of thin water films with 1 and 2 ML coverage on anatase TiO 2 (001) nanotubes. The nanotubes are modeled as 2D slabs, which consist of partially constrained and partially relaxed structural motifs from nanotubes. The effect of anion doping on the adsorption is investigated by substituting O atoms with N and S impurities on the nanotube slab surface. Due to strain-induced curvature effects, water adsorbs molecularly on defect-free surfaces via weak bonds on Ti sites and H bonds to surface oxygens. While the introduction of an S atom weakens the interaction of the surface with water, which adsorbs molecularly, the presence of an N impurity renders the surface more reactive to water, with a proton transfer from the water film and the formation of an NH group at the N site. At 2 ML coverage, a further surface-assisted proton transfer takes place in the water film, resulting in the formation of an OH - group and an NH 2 + cationic site on the surface.

Quantifying discharge uncertainty from remotely sensed precipitation data products in Puerto Rico

NASA Astrophysics Data System (ADS)

Weerasinghe, H.; Raoufi, R.; Yoon, Y.; Beighley, E., II; Alshawabkeh, A.

2014-12-01

Preterm birth is a serious health issue in the United States that contributes to over one-third of all infant deaths. Puerto Rico being one of the hot spots, preliminary research found that the high preterm birth rate can be associated with exposure to some contaminants in water used on daily basis. Puerto Rico has more than 200 contaminated sites including 16 active Superfund sites. Risk of exposure to contaminants is aggravated by unlined landfills lying over the karst regions, highly mobile and dynamic nature of the karst aquifers, and direct contact with surface water through sinkholes and springs. Much of the population in the island is getting water from natural springs or artesian wells that are connected with many of these potentially contaminated karst aquifers. Mobility of contaminants through surface water flows and reservoirs are largely known and are highly correlated with the variations in hydrologic events and conditions. In this study, we quantify the spatial and temporal distribution of Puerto Rico's surface water stores and fluxes to better understand potential impacts on the distribution of groundwater contamination. To quantify and characterize Puerto Rico's surface waters, hydrologic modeling, remote sensing and field measurements are combined. Streamflow measurements are available from 27 U.S. Geological Survey (USGS) gauging stations with drainage areas ranging from 2 to 510 km2. Hillslope River Routing (HRR) model is used to simulate hourly streamflow from watersheds larger than 1 km2 that discharge to ocean. HRR model simulates vertical water balance, lateral surface and subsurface runoff and river discharge. The model consists of 4418 sub-catchments with a mean model unit area (i.e., sub-catchment) of 1.8 km2. Using gauged streamflow measurements for validation, we first assess model results for simulated discharge using three precipitation products: TRMM-3B42 (3 hour temporal resolution, 0.25 degree spatial resolution); NWS stage-III radar rainfall (~ 5 min temporal resolution and 4 km spatial resolution); and gauge measurements from 37 rainfall stations for the period 2000-2012. We then explore methods for combining each product to improve overall model performance. Effects of varied spatial and temporal rainfall resolutions on simulated discharge are also investigated.

Evaluating the spatial distribution of water balance in a small watershed, Pennsylvania

NASA Astrophysics Data System (ADS)

Yu, Zhongbo; Gburek, W. J.; Schwartz, F. W.

2000-04-01

A conceptual water-balance model was modified from a point application to be distributed for evaluating the spatial distribution of watershed water balance based on daily precipitation, temperature and other hydrological parameters. The model was calibrated by comparing simulated daily variation in soil moisture with field observed data and results of another model that simulates the vertical soil moisture flow by numerically solving Richards' equation. The impacts of soil and land use on the hydrological components of the water balance, such as evapotranspiration, soil moisture deficit, runoff and subsurface drainage, were evaluated with the calibrated model in this study. Given the same meteorological conditions and land use, the soil moisture deficit, evapotranspiration and surface runoff increase, and subsurface drainage decreases, as the available water capacity of soil increases. Among various land uses, alfalfa produced high soil moisture deficit and evapotranspiration and lower surface runoff and subsurface drainage, whereas soybeans produced an opposite trend. The simulated distribution of various hydrological components shows the combined effect of soil and land use. Simulated hydrological components compare well with observed data. The study demonstrated that the distributed water balance approach is efficient and has advantages over the use of single average value of hydrological variables and the application at a single point in the traditional practice.

Studies on the oil spillage near shorline

NASA Astrophysics Data System (ADS)

Voicu, I.; Dumitrescu, L. G.; Panaitescu, V. F.; Panaitescu, M.

2017-08-01

This paper presents a simulation of an oil spillage near shoreline in real conditions. The purpose of the paper is to determine the evolution of oil spill on sea water surface and in the same time to determine the total costs of depolluting operations organized by the authorities. The simulation is made on the PISCES II Simulator (Potential Incident Simulator Control and Evaluation System) which is designed to handle on real situations such as oil pollutions of the sea. The mathematical model used by the simulator is the dispersion oil-water model, taking account all external conditions such as air/sea water temperature, current/wind speed and direction, sea water density, petroleum physical properties. In the conclusions chapter is presented oil spill details with a financial report for total costs of depolluting operation.

Snow specific surface area simulation using the one-layer snow model in the Canadian LAnd Surface Scheme (CLASS)

NASA Astrophysics Data System (ADS)

Roy, A.; Royer, A.; Montpetit, B.; Bartlett, P. A.; Langlois, A.

2012-12-01

Snow grain size is a key parameter for modeling microwave snow emission properties and the surface energy balance because of its influence on the snow albedo, thermal conductivity and diffusivity. A model of the specific surface area (SSA) of snow was implemented in the one-layer snow model in the Canadian LAnd Surface Scheme (CLASS) version 3.4. This offline multilayer model (CLASS-SSA) simulates the decrease of SSA based on snow age, snow temperature and the temperature gradient under dry snow conditions, whereas it considers the liquid water content for wet snow metamorphism. We compare the model with ground-based measurements from several sites (alpine, Arctic and sub-Arctic) with different types of snow. The model provides simulated SSA in good agreement with measurements with an overall point-to-point comparison RMSE of 8.1 m2 kg-1, and a RMSE of 4.9 m2 kg-1 for the snowpack average SSA. The model, however, is limited under wet conditions due to the single-layer nature of the CLASS model, leading to a single liquid water content value for the whole snowpack. The SSA simulations are of great interest for satellite passive microwave brightness temperature assimilations, snow mass balance retrievals and surface energy balance calculations with associated climate feedbacks.

Response curves for phosphorus plume lengths from reactive-solute-transport simulations of onland disposal of wastewater in noncarbonate sand and gravel aquifers

USGS Publications Warehouse

Colman, John A.

2005-01-01

Surface-water resources in Massachusetts often are affected by eutrophication, excessive plant growth, which has resulted in impaired use for a majority of the freshwater ponds and lakes and a substantial number of river-miles in the State. Because supply of phosphorus usually is limiting to plant growth in freshwater systems, control of phosphorus input to surface waters is critical to solving the impairment problem. Wastewater is a substantial source of phosphorus for surface water, and removal of phosphorus before disposal may be necessary. Wastewater disposed onland by infiltration loses phosphorus from the dissolved phase during transport through the subsurface and may be an effective disposal method; quantification of the phosphorus loss can be simulated to determine disposal feasibility. In 2003, the U.S. Geological Survey, in cooperation with the Massachusetts Department of Environmental Protection, initiated a project to simulate distance of phosphorus transport in the subsurface for plausible conditions of onland wastewater disposal and subsurface properties. A coupled one-dimensional unsaturated-zone and three-dimensional saturated-zone reactive-solute-transport model (PHAST) was used to simulate lengths of phosphorus plumes. Knowledge of phosphorus plume length could facilitate estimates of setback distances for wastewater-infiltration sites from surface water that would be sufficient to protect the surface water from eutrophication caused by phosphorus transport through the subsurface and ultimate discharge to surface water. The reactive-solute-transport model PHAST was used to simulate ground-water flow, solute transport, equilibrium chemistry for dissolved and sorbed species, and kinetic regulation of organic carbon decomposition and phosphate mineral formation. The phosphorus plume length was defined for the simulations as the maximum extent of the contour for the 0.015 milligram-per-liter concentration of dissolved phosphorus downgradient from the infiltration bed after disposal cessation. Duration of disposal before cessation was assumed to be 50 years into an infiltration bed of 20,000 square feet at the rate of 3 gallons per square foot per day. Time for the maximum extent of the phosphorus plume to develop is on the order of 100 years after disposal cessation. Simulations indicated that phosphorus transport beyond the extent of the 0.015 milligram-per-liter concentration contour was never more than 0.18 kilogram per year, an amount that would likely not alter the ecology of most surface water. Simulations of phosphorus plume lengths were summarized in a series of response curves. Simulated plume lengths ranged from 200 feet for low phosphorus-concentration effluents (0.25 milligram per liter) and thick (50 feet) unsaturated zones to 3,400 feet for high phosphorus-concentration effluents (14 milligrams per liter) discharged directly into the aquifer (unsaturated-zone thickness of 0 feet). Plume length was nearly independent of unsaturated-zone thickness at phosphorus concentrations in the wastewater that were less than 2 milligrams per liter because little or no phosphorus mineral formed at low phosphorus concentrations. For effluents of high phosphorus concentration, plume length varied from 3,400 feet for unsaturated-zone thickness of 0 to 2,550 feet for unsaturated-zone thickness of 50 feet. Model treatments of flow and equilibrium-controlled chemistry likely were more accurate than rates of kinetically controlled reactions, notably precipitation of iron-phosphate minerals; the kinetics of such reactions are less well known and thus less well defined in the model. Sensitivity analysis indicated that many chemical and physical aquifer properties, such as hydraulic gradient and model width, did not affect the simulated plume length appreciably, but duration of discharge, size of infiltration bed, amount of dispersion, and number of sorption sites on the aquifer sediments did affect plume length ap

Using WEED to simulate the global wetland distribution in a ESM

NASA Astrophysics Data System (ADS)

Stacke, Tobias; Hagemann, Stefan

2016-04-01

Lakes and wetlands are an important land surface feature. In terms of hydrology, they regulate river discharge, mitigate flood events and constitute a significant surface water storage. Considering physical processes, they link the surface water and energy balances by altering the separation of incoming energy into sensible and latent heat fluxes. Finally, they impact biogeochemical processes and may act as carbon sinks or sources. Most global hydrology and climate models regard wetland extent and properties as constant in time. However, to study interactions between wetlands and different states of climate, it is necessary to implement surface water bodies (thereafter referred to as wetlands) with dynamical behavior into these models. Besides an improved representation of geophysical feedbacks between wetlands, land surface and atmosphere, a dynamical wetland scheme could also provide estimates of soil wetness as input for biogeochemical models, which are used to compute methane production in wetlands. Recently, a model for the representation of wetland extent dynamics (WEED) was developed as part of the hydrology model (MPI-HM) of the Max-Planck-Institute for Meteorology (MPI-M). The WEED scheme computes wetland extent in agreement with the range of observations for the high northern latitudes. It simulates a realistic seasonal cycle which shows sensitivity to northern snow-melt as well as rainy seasons in the tropics. Furthermore, flood peaks in river discharge are mitigated. However, the WEED scheme overestimates wetland extent in the Tropics which might be related to the MPI-HM's simplified potential evapotranspiration computation. In order to overcome this limitation, the WEED scheme is implemented into the MPI-M's land surface model JSBACH. Thus, not only its effect on water fluxes can be investigated but also its impact on the energy cycle, which is not included in the MPI-HM. Furthermore, it will be possible to analyze the physical effects of wetlands in a coupled land-atmosphere simulation. First simulations with JSBACH-WEED show results similar to the MPI-HM simulations. As the next step, the scheme is modified to account for energy cycle relevant issues such as the dynamical alteration of surface albedo as well as the allocation of appropriate thermal properties to the wetlands. In our presentation, we will give an overview on the functionality of the WEED scheme and the effect of wetlands in coupled land-atmosphere simulations.

Modulators of heterogeneous protein surface water dynamics

NASA Astrophysics Data System (ADS)

Han, Songi

The hydration water that solvates proteins is a major factor in driving or enabling biological events, including protein-protein and protein-ligand interactions. We investigate the role of the protein surface in modulating the hydration water fluctuations on both the picosecond and nanosecond timescale with an emerging experimental NMR technique known as Overhauser Dynamic Nuclear Polarization (ODNP). We carry out site-specific ODNP measurements of the hydration water fluctuations along the surface of Chemotaxis Y (CheY), and correlate the measured fluctuations to hydropathic and topological properties of the CheY surface as derived from molecular dynamics (MD) simulation. Furthermore, we compare hydration water fluctuations measured on the CheY surface to that of other globular proteins, as well as intrinsically disordered proteins, peptides, and liposome surfaces to systematically test characteristic effects of the biomolecular surface on the hydration water dynamics. Our results suggest that the labile (ps) hydration water fluctuations are modulated by the chemical nature of the surface, while the bound (ns) water fluctuations are present on surfaces that feature a rough topology and chemical heterogeneity such as the surface of a folded and structured protein. In collaboration with: Ryan Barnes, Dept of Chemistry and Biochemistry, University of California Santa Barbara

Growth of methanogens on a Mars soil simulant.

PubMed

Kral, Timothy A; Bekkum, Curtis R; McKay, Christopher P

2004-12-01

Currently, the surface of Mars is probably too cold, too dry, and too oxidizing for life, as we know it, to exist. But the subsurface is another matter. Life forms that might exist below the surface could not obtain their energy from photosynthesis, but rather they would have to utilize chemical energy. Methanogens are one type of microorganism that might be able to survive below the surface of Mars. A potential habitat for existence of methanogens on Mars might be a geothermal source of hydrogen, possibly due to volcanic or hydrothermal activity, or the reaction of basalt and anaerobic water, carbon dioxide, which is abundant in the martian atmosphere, and of course, subsurface liquid water. We report here that certain methanogens can grow on a Mars soil simulant when supplied with carbon dioxide, molecular hydrogen, and varying amounts of water.

An ecohydrologic model for a shallow groundwater urban environment.

PubMed

Arden, Sam; Ma, Xin Cissy; Brown, Mark

2014-01-01

The urban environment is a patchwork of natural and artificial surfaces that results in complex interactions with and impacts to natural hydrologic cycles. Evapotranspiration is a major hydrologic flow that is often altered through urbanization, although the mechanisms of change are sometimes difficult to tease out due to difficulty in effectively simulating soil-plant-atmosphere interactions. This paper introduces a simplified yet realistic model that is a combination of existing surface runoff and ecohydrology models designed to increase the quantitative understanding of complex urban hydrologic processes. Results demonstrate that the model is capable of simulating the long-term variability of major hydrologic fluxes as a function of impervious surface, temperature, water table elevation, canopy interception, soil characteristics, precipitation and complex mechanisms of plant water uptake. These understandings have potential implications for holistic urban water system management.

Modeling Hydrodynamics and Heat Transport in Upper Klamath Lake, Oregon, and Implications for Water Quality

USGS Publications Warehouse

Wood, Tamara M.; Cheng, Ralph T.; Gartner, Jeffrey W.; Hoilman, Gene R.; Lindenberg, Mary K.; Wellman, Roy E.

2008-01-01

The three-dimensional numerical model UnTRIM was used to model hydrodynamics and heat transport in Upper Klamath Lake, Oregon, between mid-June and mid-September in 2005 and between mid-May and mid-October in 2006. Data from as many as six meteorological stations were used to generate a spatially interpolated wind field to use as a forcing function. Solar radiation, air temperature, and relative humidity data all were available at one or more sites. In general, because the available data for all inflows and outflows did not adequately close the water budget as calculated from lake elevation and stage-capacity information, a residual inflow or outflow was used to assure closure of the water budget. Data used for calibration in 2005 included lake elevation at 3 water-level gages around the lake, water currents at 5 Acoustic Doppler Current Profiler (ADCP) sites, and temperature at 16 water-quality monitoring locations. The calibrated model accurately simulated the fluctuations of the surface of the lake caused by daily wind patterns. The use of a spatially variable surface wind interpolated from two sites on the lake and four sites on the shoreline generally resulted in more accurate simulation of the currents than the use of a spatially invariant surface wind as observed at only one site on the lake. The simulation of currents was most accurate at the deepest site (ADCP1, where the velocities were highest) using a spatially variable surface wind; the mean error (ME) and root mean square error (RMSE) for the depth-averaged speed over a 37-day simulation from July 26 to August 31, 2005, were 0.50 centimeter per second (cm/s) and 3.08 cm/s, respectively. Simulated currents at the remaining sites were less accurate and, in general, underestimated the measured currents. The maximum errors in simulated currents were at a site near the southern end of the trench at the mouth of Howard Bay (ADCP7), where the ME and RMSE in the depth-averaged speed were 3.02 and 4.38 cm/s, respectively. The range in ME of the temperature simulations over the same period was ?0.94 to 0.73 degrees Celsius (?C), and the RMSE ranged from 0.43 to 1.12?C. The model adequately simulated periods of stratification in the deep trench when complete mixing did not occur for several days at a time. The model was validated using boundary conditions and forcing functions from 2006 without changing any calibration parameters. A spatially variable wind was used. Data for the model validation periods in 2006 included lake elevation at 4 gages around the lake, currents collected at 2 ADCP sites, and temperature collected at 21 water-quality monitoring locations. Errors generally were larger than in 2005. ME and RMSE in the simulated velocity at ADCP1 were 2.30 cm/s and 3.88 cm/s, respectively, for the same 37-day simulation over which errors were computed for 2005. The ME in temperature over the same period ranged from ?0.56 to 1.5?C and the RMSE ranged from 0.41 to 1.86?C. Numerical experiments with conservative tracers were used to demonstrate the prevailing clockwise circulation patterns in the lake, and to show the influence of water from the deep trench located along the western shoreline of the lake on fish habitat in the northern part of the lake. Because water exiting the trench is split into two pathways, the numerical experiments indicate that bottom water from the trench has a stronger influence on water quality in the northern part of the lake, and surface water from the trench has a stronger influence on the southern part of the lake. This may be part of the explanation for why episodes of low dissolved oxygen tend to be more severe in the northern than in the southern part of the lake.

Implementing Dynamic Root Optimization in Noah-MP for Simulating Phreatophytic Root Water Uptake

NASA Astrophysics Data System (ADS)

Wang, Ping; Niu, Guo-Yue; Fang, Yuan-Hao; Wu, Run-Jian; Yu, Jing-Jie; Yuan, Guo-Fu; Pozdniakov, Sergey P.; Scott, Russell L.

2018-03-01

Widely distributed in arid and semiarid regions, phreatophytic roots extend into the saturated zone and extract water directly from groundwater. In this paper, we implemented a vegetation optimality model of root dynamics (VOM-ROOT) in the Noah land surface model with multiparameterization options (Noah-MP LSM) to model the extraction of groundwater through phreatophytic roots at a riparian site with a hyperarid climate (with precipitation of 35 mm/yr) in northwestern China. VOM-ROOT numerically describes the natural optimization of the root profile in response to changes in subsurface water conditions. The coupled Noah-MP/VOM-ROOT model substantially improves the simulation of surface energy and water fluxes, particularly during the growing season, compared to the prescribed static root profile in the default Noah-MP. In the coupled model, more roots are required to grow into the saturated zone to meet transpiration demand when the groundwater level declines over the growing season. The modeling results indicate that at the study site, the modeled annual transpiration is 472 mm, accounting for 92.3% of the total evapotranspiration. Direct root water uptake from the capillary fringe and groundwater, which is supplied by lateral groundwater flow, accounts for approximately 84% of the total transpiration. This study demonstrates the importance of implementing a dynamic root scheme in a land surface model for adequately simulating phreatophytic root water uptake and the associated latent heat flux.

Water-supply potential of major streams and the Upper Floridan Aquifer in the vicinity of Savannah, Georgia

USGS Publications Warehouse

Garza, Reggina; Krause, Richard E.

1997-01-01

Surface- and ground-water resources in the Savannah, Georgia, area were evaluated for potential water-supply development. Stream-discharge and water-quality data were analyzed for two major streams considered to be viable water-supply sources. A ground-water flow model was developed to be used in conjunction with other previously calibrated models to simulate the effects of additional pumpage on water levels near areas of saltwater intrusion at Brunswick and seawater encroachment at Hilton Head Island. Hypothetical scenarios also were simulated involving redistributions and small increases, and decreases in pumpage.

Lateral and subsurface flows impact arctic coastal plain lake water budgets

USGS Publications Warehouse

Koch, Joshua C.

2016-01-01

Arctic thaw lakes are an important source of water for aquatic ecosystems, wildlife, and humans. Many recent studies have observed changes in Arctic surface waters related to climate warming and permafrost thaw; however, explaining the trends and predicting future responses to warming is difficult without a stronger fundamental understanding of Arctic lake water budgets. By measuring and simulating surface and subsurface hydrologic fluxes, this work quantified the water budgets of three lakes with varying levels of seasonal drainage, and tested the hypothesis that lateral and subsurface flows are a major component of the post-snowmelt water budgets. A water budget focused only on post-snowmelt surface water fluxes (stream discharge, precipitation, and evaporation) could not close the budget for two of three lakes, even when uncertainty in input parameters was rigorously considered using a Monte Carlo approach. The water budgets indicated large, positive residuals, consistent with up to 70% of mid-summer inflows entering lakes from lateral fluxes. Lateral inflows and outflows were simulated based on three processes; supra-permafrost subsurface inflows from basin-edge polygonal ground, and exchange between seasonally drained lakes and their drained margins through runoff and evapotranspiration. Measurements and simulations indicate that rapid subsurface flow through highly conductive flowpaths in the polygonal ground can explain the majority of the inflow. Drained lakes were hydrologically connected to marshy areas on the lake margins, receiving water from runoff following precipitation and losing up to 38% of lake efflux to drained margin evapotranspiration. Lateral fluxes can be a major part of Arctic thaw lake water budgets and a major control on summertime lake water levels. Incorporating these dynamics into models will improve our ability to predict lake volume changes, solute fluxes, and habitat availability in the changing Arctic.

Water at silica/liquid water interfaces investigated by DFT-MD simulations

NASA Astrophysics Data System (ADS)

Gaigeot, Marie-Pierre

This talk is dedicated to probing the microscopic structural organization of water at silica/liquid water interfaces including electrolytes by first principles DFT-based molecular dynamics simulations (DFT-MD). We will present our very recent DFT-MD simulations of electrolytic (KCl, NaCl, NaI) silica/liquid water interfaces in order to unravel the intertwined structural properties of water and electrolytes at the crystalline quartz/liquid water and amorphous silica/liquid water interfaces. DFT-MD simulations provide direct knowledge of the structural organization of water and the H-Bond network formed between the water molecules within the different water layers above the silica surface. One can furthermore extract vibrational signatures of the water molecules within the interfacial layers from the DFT-MD simulations, especially non-linear SFG (Sum Frequency generation) signatures that are active at solid/liquid interfaces. The strength of the simulated spectra is that a detailed analysis of the signatures in terms of the water/water H-Bond networks formed within the interfacial water layers and in terms of the water/silica or water/electrolytes H-Bond networks can be given. Comparisons of SFG spectra between quartz/water/electrolytes and amorphous silica/water/electrolytes interfaces allow us to definitely conclude on how the structural arrangements of liquid water at these electrolytic interfaces modulate the final spectroscopic signatures. Invited speaker.

Numerical simulation of cavitation flow characteristic on Pelton turbine bucket surface

NASA Astrophysics Data System (ADS)

Zeng, C. J.; Xiao, Y. X.; Zhu, W.; Yao, Y. Y.; Wang, Z. W.

2015-01-01

The internal flow in the rotating bucket of Pelton turbine is free water sheet flow with moving boundary. The runner operates under atmospheric and the cavitation in the bucket is still a controversial problem. While more and more field practice proved that there exists cavitation in the Pelton turbine bucket and the cavitation erosion may occur at the worst which will damage the bucket. So a well prediction about the cavitation flow on the bucket surface of Pelton turbine and the followed cavitation erosion characteristic can effectively guide the optimization of Pelton runner bucket and the stable operation of unit. This paper will investigate the appropriate numerical model and method for the unsteady 3D water-air-vapour multiphase cavitation flow which may occur on the Pelton bucket surface. The computational domain will include the nozzle pipe flow, semi-free surface jet and runner domain. Via comparing the numerical results of different turbulence, cavity and multiphase models, this paper will determine the suitable numerical model and method for the simulation of cavitation on the Pelton bucket surface. In order to investigate the conditions corresponding to the cavitation phenomena on the bucket surface, this paper will adopt the suitable model to simulate the various operational conditions of different water head and needle travel. Then, the characteristics of cavitation flow the development process of cavitation will be analysed in in great detail.

USERS MANUAL FOR HYDROLOGICAL SIMULATION PROGRAM - FORTRAN (HSPF)

EPA Science Inventory

The Hydrological Simulation Program--Fortran (HSPF) is a set of computer codes that can simulate the hydrologic, and associated water quality, processes on pervious and impervious land surfaces and in streams and well-mixed impoundments. The manual discusses the modular structure...

Simulating land-atmosphere feedbacks and response to widespread forest disturbance: The role of lower boundary configuration and dynamic water table in meteorological modeling

NASA Astrophysics Data System (ADS)

Forrester, M.; Maxwell, R. M.; Bearup, L. A.; Gochis, D.

2017-12-01

Numerical meteorological models are frequently used to diagnose land-atmosphere interactions and predict large-scale response to extreme or hazardous events, including widespread land disturbance or perturbations to near-surface moisture. However, few atmospheric modeling platforms consider the impact that dynamic groundwater storage, specifically 3D subsurface flow, has on land-atmosphere interactions. In this study, we use the Weather Research and Forecasting (WRF) mesoscale meteorological model to identify ecohydrologic and land-atmosphere feedbacks to disturbance by the mountain pine beetle (MPB) over the Colorado Headwaters region. Disturbance simulations are applied to WRF with various lower boundary configurations: Including default Noah land surface model soil moisture representation; a version of WRF coupled to ParFlow (PF), an integrated groundwater-surface water model that resolves variably saturated flow in the subsurface; and WRF coupled to PF in a static water table version, simulating only vertical and no lateral subsurface flow. Our results agree with previous literature showing MPB-induced reductions in canopy transpiration in all lower boundary scenarios, as well as energy repartitioning, higher water tables, and higher planetary boundary layer over infested regions. Simulations show that expanding from local to watershed scale results in significant damping of MPB signal as unforested and unimpacted regions are added; and, while deforestation appears to have secondary feedbacks to planetary boundary layer and convection, these slight perturbations to cumulative summer precipitation are insignificant in the context of ensemble methodologies. Notably, the results suggest that groundwater representation in atmospheric modeling affects the response intensity of a land disturbance event. In the WRF-PF case, energy and atmospheric processes are more sensitive to disturbance in regions with higher water tables. Also, when dynamic subsurface hydrology is removed, WRF simulates a greater response to MPB at the land-atmosphere interface, including greater changes to daytime skin temperature, Bowen ratio and near-surface humidity. These findings highlight lower boundary representations in computational meteorology and numerical land-atmosphere modeling.

Global estimation of evapotranspiration using a leaf area index-based surface energy and water balance model

USDA-ARS?s Scientific Manuscript database

Studies of global hydrologic cycles, carbon cycles and climate change are greatly facilitated when global estimates of evapotranspiration (E) are available. We have developed an air-relative-humidity-based two-source (ARTS) E model that simulates the surface energy balance, soil water balance, and e...

RECOVERY OF SURFACE WATERS IN THE NORTHEASTERN U.S. FROM DECREASES IN ATMOSPHERIC DEPOSITION OF SULFUR

EPA Science Inventory

A simple mass flux model was developed to simulate the response of SO concentrations in surface waters to past and anticipated future changes in atmospheric deposition of SO . Values of bulk (or wet) SO deposition and dry deposition of S determined from measured air concentrat...

Design of a multi-agent hydroeconomic model to simulate a complex human-water system: Early insights from the Jordan Water Project

NASA Astrophysics Data System (ADS)

Yoon, J.; Klassert, C. J. A.; Lachaut, T.; Selby, P. D.; Knox, S.; Gorelick, S.; Rajsekhar, D.; Tilmant, A.; Avisse, N.; Harou, J. J.; Gawel, E.; Klauer, B.; Mustafa, D.; Talozi, S.; Sigel, K.

2015-12-01

Our work focuses on development of a multi-agent, hydroeconomic model for purposes of water policy evaluation in Jordan. The model adopts a modular approach, integrating biophysical modules that simulate natural and engineered phenomena with human modules that represent behavior at multiple levels of decision making. The hydrologic modules are developed using spatially-distributed groundwater and surface water models, which are translated into compact simulators for efficient integration into the multi-agent model. For the groundwater model, we adopt a response matrix method approach in which a 3-dimensional MODFLOW model of a complex regional groundwater system is converted into a linear simulator of groundwater response by pre-processing drawdown results from several hundred numerical simulation runs. Surface water models for each major surface water basin in the country are developed in SWAT and similarly translated into simple rainfall-runoff functions for integration with the multi-agent model. The approach balances physically-based, spatially-explicit representation of hydrologic systems with the efficiency required for integration into a complex multi-agent model that is computationally amenable to robust scenario analysis. For the multi-agent model, we explicitly represent human agency at multiple levels of decision making, with agents representing riparian, management, supplier, and water user groups. The agents' decision making models incorporate both rule-based heuristics as well as economic optimization. The model is programmed in Python using Pynsim, a generalizable, open-source object-oriented code framework for modeling network-based water resource systems. The Jordan model is one of the first applications of Pynsim to a real-world water management case study. Preliminary results from a tanker market scenario run through year 2050 are presented in which several salient features of the water system are investigated: competition between urban and private farmer agents, the emergence of a private tanker market, disparities in economic wellbeing to different user groups caused by unique supply conditions, and response of the complex system to various policy interventions.

From aggregative adsorption to surface depletion: Aqueous systems of C nE m amphiphiles at hydrophilic surfaces

DOE PAGES

Rother, Gernot; Müter, Dirk; Bock, Henry; ...

2017-03-27

Adsorption of a short-chain nonionic amphiphile (C 6E 3) at the surface of mesoporous silica glass (CPG-10) was studied by a combination of adsorption measurements and mesoscale simulations. Adsorption measurements covering a wide composition range of the C 6E 3 + water system show that no adsorption occurs up to the critical micelle concentration (cmc), at which a sharp increase of adsorption is observed that is attributed to ad-micelle formation at the pore walls. Intriguingly, as the concentration is increased further, the surface excess of the amphiphile begins to decrease and eventually becomes negative, which corresponds to preferential adsorption ofmore » water rather than amphiphile at high amphiphile concentrations. The existence of such a surface-azeotropic point has not previously been reported in the surfactant adsorption field. Dissipative particle dynamics (DPD) simulations were performed to reveal the structural origin of this transition from aggregative adsorption to surface depletion. Finally, the simulations indicate that this transition can be attributed to the repulsive interaction between head groups, causing amphiphilic depletion in the region around the corona of the surface micelles.« less

Molecular dynamics studies of interfacial water at the alumina surface.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Argyris, Dr. Dimitrios; Ho, Thomas; Cole, David

2011-01-01

Interfacial water properties at the alumina surface were investigated via all-atom equilibrium molecular dynamics simulations at ambient temperature. Al-terminated and OH-terminated alumina surfaces were considered to assess the structural and dynamic behavior of the first few hydration layers in contact with the substrates. Density profiles suggest water layering up to {approx}10 {angstrom} from the solid substrate. Planar density distribution data indicate that water molecules in the first interfacial layer are organized in well-defined patterns dictated by the atomic terminations of the alumina surface. Interfacial water exhibits preferential orientation and delayed dynamics compared to bulk water. Water exhibits bulk-like behavior atmore » distances greater than {approx}10 {angstrom} from the substrate. The formation of an extended hydrogen bond network within the first few hydration layers illustrates the significance of water?water interactions on the structural properties at the interface.« less

Simulation of groundwater flow and interaction of groundwater and surface water on the Lac du Flambeau Reservation, Wisconsin

USGS Publications Warehouse

Juckem, Paul F.; Fienen, Michael N.; Hunt, Randall J.

2014-01-01

The Lac du Flambeau Band of Lake Superior Chippewa and Indian Health Service are interested in improving the understanding of groundwater flow and groundwater/surface-water interaction on the Lac du Flambeau Reservation (Reservation) in southwest Vilas County and southeast Iron County, Wisconsin, with particular interest in an understanding of the potential for contamination of groundwater supply wells and the fate of wastewater that is infiltrated from treatment lagoons on the Reservation. This report describes the construction, calibration, and application of a regional groundwater flow model used to simulate the shallow groundwater flow system of the Reservation and water-quality results for groundwater and surface-water samples collected near a system of waste-water-treatment lagoons. Groundwater flows through a permeable glacial aquifer that ranges in thickness from 60 to more than 200 feet (ft). Seepage and drainage lakes are common in the area and influence groundwater flow patterns on the Reservation. A two-dimensional, steady-state analytic element groundwater flow model was constructed using the program GFLOW. The model was calibrated by matching target water levels and stream base flows through the use of the parameter-estimation program, PEST. Simulated results illustrate that groundwater flow within most of the Reservation is toward the Bear River and the chain of lakes that feed the Bear River. Results of analyses of groundwater and surface-water samples collected downgradient from the wastewater infiltration lagoons show elevated levels of ammonia and dissolved phosphorus. In addition, wastewater indicator chemicals detected in three downgradient wells and a small downgradient stream indicate that infiltrated wastewater is moving southwest of the lagoons toward Moss Lake. Potential effects of extended wet and dry periods (within historical ranges) were evaluated by adjusting precipitation and groundwater recharge in the model and comparing the resulting simulated lake stage and water budgets to stages and water budgets from the calibrated model. Simulated lake water budgets and water level changes illustrate the importance of understanding the position of a lake within the hydrologic system (headwater or downstream), the type of lake (surface-water drainage or seepage lake), and the role of groundwater in dampening the effects of large-scale changes in weather patterns on lake levels. Areas contributing recharge to drinking-water supply wells on the Reservation were delineated using forward particle tracking from the water table to the well. Monte Carlo uncertainty analyses were used to produce maps showing the probability of groundwater capture for areas around each well nest. At the Main Pumphouse site near the Village of Lac du Flambeau, most of the area contributing recharge to the wells occurs downgradient from a large wetland between the wells and the wastewater infiltration lagoons. Nonetheless, a small potential for the wells to capture infiltrated wastewater is apparent when considering uncertainty in the model parameter values. At the West Pumphouse wells south of Flambeau Lake, most of the area contributing recharge is between the wells and Tippecanoe Lake. The extent of infiltrated wastewater from two infiltration lagoons was tracked using the groundwater flow model and Monte Carlo uncertainty analyses. Wastewater infiltrated from the lagoons flows predominantly south toward Moss Lake as it integrates with the regional groundwater flow system. The wastewater-plume-extent simulations support the area-contributing-recharge simulations, indicating that there is a possibility, albeit at low probability, that some wastewater could be captured by water-supply wells. Comparison of simulated water-table contours indicate that the lagoons may mound the water table approximately 4 ft, with diminishing levels of mounding outward from the lagoons. Four scenarios, representing potential alternatives for wastewater management, were simulated (at current discharge rates) to evaluate the potential extent of wastewater in the aquifer and discharge to surface-water bodies associated with each management scenario. Wastewater simulated to infiltrate through a hypothetical diffuser below a wetland south of the current lagoons appears to discharge to the overlying wetland and would likely discharge to Moss Lake as overland flow. Wastewater simulated to discharge to a small lake (Mindy Lake) between Moss and Fence Lakes appears to spread radically over a large area between the lakes. Wastewater simulated to discharge to lagoons south and northeast of the current lagoons also appears to spread radially, but the areas of the aquifer with the highest probability of encountering waste-water contamination would likely be between the lagoons and the nearest lake, where the wastewater would eventually discharge. Probability results for the wastewater-plume-extent scenarios are sensitive to the number of mathematical water particles used to represent infiltrating wastewater and the level of detail in the synthetic grid used for the probability analysis. Thus, probability results from wastewater-plume-extent simulations are qualitative only; however, it is expected that illustrations of relatively high or low probability will be useful as a general guide for decision making. Management problems requiring quantitative estimates of probability are best re-cast into problems evaluating the area that contributes recharge to the location of interest, which is not dependent upon the number of simulated particles or the resolution of a synthetic grid.

Rainfall-runoff characteristics and effects of increased urban density on streamflow and infiltration in the eastern part of the San Jacinto River basin, Riverside County, California

USGS Publications Warehouse

Guay, Joel R.

2002-01-01

To better understand the rainfall-runoff characteristics of the eastern part of the San Jacinto River Basin and to estimate the effects of increased urbanization on streamflow, channel infiltration, and land-surface infiltration, a long-term (1950?98) time series of monthly flows in and out of the channels and land surfaces were simulated using the Hydrologic Simulation Program- FORTRAN (HSPF) rainfall-runoff model. Channel and land-surface infiltration includes rainfall or runoff that infiltrates past the zone of evapotranspiration and may become ground-water recharge. The study area encompasses about 256 square miles of the San Jacinto River drainage basin in Riverside County, California. Daily streamflow (for periods with available data between 1950 and 1998), and daily rainfall and evaporation (1950?98) data; monthly reservoir storage data (1961?98); and estimated mean annual reservoir inflow data (for 1974 conditions) were used to calibrate the rainfall-runoff model. Measured and simulated mean annual streamflows for the San Jacinto River near San Jacinto streamflow-gaging station (North-South Fork subbasin) for 1950?91 and 1997?98 were 14,000 and 14,200 acre-feet, respectively, a difference of 1.4 percent. The standard error of the mean for measured and simulated annual streamflow in the North-South Fork subbasin was 3,520 and 3,160 acre-feet, respectively. Measured and simulated mean annual streamflows for the Bautista Creek streamflow-gaging station (Bautista Creek subbasin) for 1950?98 were 980 acre-feet and 991 acre-feet, respectively, a difference of 1.1 percent. The standard error of the mean for measured and simulated annual streamflow in the Bautista Creek subbasin was 299 and 217 acre-feet, respectively. Measured and simulated annual streamflows for the San Jacinto River above State Street near San Jacinto streamflow-gaging station (Poppet subbasin) for 1998 were 23,400 and 23,500 acre-feet, respectively, a difference of 0.4 percent. The simulated mean annual streamflow for the State Street gaging station at the outlet of the study basin and the simulated mean annual basin infiltration (combined infiltration from all the channels and land surfaces) were 8,720 and 41,600 acre-feet, respectively, for water years 1950-98. Simulated annual streamflow at the State Street gaging station ranged from 16.8 acre-feet in water year 1961 to 70,400 acre-feet in water year 1993, and simulated basin infiltration ranged from 2,770 acre-feet in water year 1961 to 149,000 acre-feet in water year 1983.The effects of increased urbanization on the hydrology of the study basin were evaluated by increasing the size of the effective impervious and non-effective impervious urban areas simulated in the calibrated rainfall-runoff model by 50 and 100 percent, respectively. The rainfall-runoff model simulated a long-term time series of monthly flows in and out of the channels and land surfaces using daily rainfall and potential evaporation data for water years 1950?98. Increasing the effective impervious and non-effective impervious urban areas by 100 percent resulted in a 5-percent increase in simulated mean annual streamflow at the State Street gaging station, and a 2.2-percent increase in simulated basin infiltration. Results of a frequency analysis of the simulated annual streamflow at the State Street gaging station showed that when effective impervious and non-effective impervious areas were increased 100 percent, simulated annual streamflow increased about 100 percent for low-flow conditions and was unchanged for high-flow conditions. The simulated increase in streamflow at the State Street gaging station potentially could infiltrate along the stream channel further downstream, outside of the model area.

Ring Resonator for Detection of Melting Brine Under Shallow Subsurface of Mars

NASA Technical Reports Server (NTRS)

Ponchak, George E.; Jordan, Jennifer L.; Scardelletti, Maximillian C.

2016-01-01

Laboratory experimental evidence using Raman spectroscopy has shown that liquid brine may form below the shallow subsurface of Mars. A simpler experimental method to verify the presence of liquid brine or liquid water below Mars surface is needed. In this paper, a ring resonator is used to detect the phase change between frozen water and liquid water below a sandy soil that simulates the Mars surface. Experimental data shows that the ring resonator can detect the melting of thin layers of frozen brine or water up to 15 mm below the surface.

Gradual Crossover from Subdiffusion to Normal Diffusion: A Many-Body Effect in Protein Surface Water

NASA Astrophysics Data System (ADS)

Tan, Pan; Liang, Yihao; Xu, Qin; Mamontov, Eugene; Li, Jinglai; Xing, Xiangjun; Hong, Liang

2018-06-01

Dynamics of hydration water is essential for the function of biomacromolecules. Previous studies have demonstrated that water molecules exhibit subdiffusion on the surface of biomacromolecules; yet the microscopic mechanism remains vague. Here, by performing neutron scattering, molecular dynamics simulations, and analytic modeling on hydrated perdeuterated protein powders, we found water molecules jump randomly between trapping sites on protein surfaces, whose waiting times obey a broad distribution, resulting in subdiffusion. Moreover, the subdiffusive exponent gradually increases with observation time towards normal diffusion due to a many-body volume-exclusion effect.

Multiphase Modeling of Water Injection on Flame Deflector

NASA Technical Reports Server (NTRS)

Vu, Bruce T.; Bachchan, Nili; Peroomian, Oshin; Akdag, Vedat

2013-01-01

This paper describes the use of an Eulerian Dispersed Phase (EDP) model to simulate the water injected from the flame deflector and its interaction with supersonic rocket exhaust from a proposed Space Launch System (SLS) vehicle. The Eulerian formulation, as part of the multi-phase framework, is described. The simulations show that water cooling is only effective over the region under the liquid engines. Likewise, the water injection provides only minor effects over the surface area under the solid engines.

Geo-referenced modelling of metal concentrations in river basins at the catchment scale

NASA Astrophysics Data System (ADS)

Hüffmeyer, N.; Berlekamp, J.; Klasmeier, J.

2009-04-01

1. Introduction The European Water Framework Directive demands the good ecological and chemical state of surface waters [1]. This implies the reduction of unwanted metal concentrations in surface waters. To define reasonable environmental target values and to develop promising mitigation strategies a detailed exposure assessment is required. This includes the identification of emission sources and the evaluation of their effect on local and regional surface water concentrations. Point source emissions via municipal or industrial wastewater that collect metal loads from a wide variety of applications and products are important anthropogenic pathways into receiving waters. Natural background and historical influences from ore-mining activities may be another important factor. Non-point emissions occur via surface runoff and erosion from drained land area. Besides deposition metals can be deposited by fertilizer application or the use of metal products such as wires or metal fences. Surface water concentrations vary according to the emission strength of sources located nearby and upstream of the considered location. A direct link between specific emission sources and pathways on the one hand and observed concentrations can hardly be established by monitoring alone. Geo-referenced models such as GREAT-ER (Geo-referenced Regional Exposure Assessment Tool for European Rivers) deliver spatially resolved concentrations in a whole river basin and allow for evaluating the causal relationship between specific emissions and resulting concentrations. This study summarizes the results of investigations for the metals zinc and copper in three German catchments. 2. The model GREAT-ER The geo-referenced model GREAT-ER has originally been developed to simulate and assess chemical burden of European river systems from multiple emission sources [2]. Emission loads from private households and rainwater runoff are individually estimated based on average consumption figures, runoff rates and the site-specific population and surface area (roof, gutter, street) connected to the local sewer system. For emissions from industry and mine drainage quantitative data on average annual loads are collected. WWTP effluent loads additionally consider average removal during wastewater treatment. Runoff from non-point sources such as agricultural areas and unsealed soils is estimated from average wash-off rates per area multiplied with the total area drained into a specified river reach of the river system. Groundwater infiltration is considered in quantities equal to the base flow in the respective river stretch. The model simulates the steady-state concentration distribution in the whole river basin considering transport and removal processes in the river system. The only major removal process for metals in surface water is sedimentation. Simulations have been carried out exemplary for zinc and copper in the German river basins Main (27,292 km2), Ruhr (4,485 km2) and Sieg (2,832 km2). 3. Results and discussion Model estimations of effluent loads for selected WWTPs agreed well with available surveillance data so that the emission module outcome can be assumed as appropriate starting point for surface water modeling. A detailed comparison of simulated surface water concentrations with monitoring data was performed for zinc in the Ruhr river basin. Good agreement between monitoring data and model simulations was achieved at 20 monitoring sites in the Ruhr River and its major tributaries. GREAT-ER was able to simulate zinc concentrations in surface waters based on estimation of loads from several emission sources and via different emission pathways. A wide applicability of the model was corroborated by successful simulations of zinc concentrations in the Main river basin and simulations for copper in both catchments. The functionality of the model allows for running scenarios with different emission assumptions that can be easily compared. Such case studies can be used to demonstrate the effect of specific mitigation strategies such as improved treatment of rainwater, reduction of metal products exposed to rain or reduced input from mine drainage. The model can thus be a valuable tool for setting up management plans as required in the Water Framework Directive with a special emphasis on promising mitigation strategies in case of exceedance of target values. 4. References [1] Directive 2000/60/EC of the European Parliament and of the Council (EU Water Framework Directive) [2] Feijtel T.C.J., Boeije G., Matthies M., Young A., Morris G., Gandolfi C., Hansen B., Fox K., Holt M., Koch V., Schröder R., Cassani G., Schowanek D., Rosenblom J. and Niessen H.; Chemosphere 34, 2351-2374, 1997. Acknowledgement - We would like to thank the International Zinc Association (IZA) and the European Copper Insitute (ECI) for financial support.

Optical methods in modeling nicotine effect on the surface water of cell membranes

NASA Astrophysics Data System (ADS)

Alexandrova, Tatyana V.; Rogacheva, Svetlana M.; Kuznetsov, Pavel E.; Gubina, Tamara I.

2005-06-01

Fluorescence and spectrophotometric methods have been used for investigation of nicotine action on the state and mobility of the surface water. The surfaces of membranes and proteins were simulated with the help of liposomes and ultradispersive diamonds consequently. Nicotine was shown to reduce the stability of liposomes and to change the aggregative ability of ultradispersive diamonds. The wave-like curves for the nicotine concentration dependences of the pointed features were observed. Such shape of responses was suggested to be due to the changing in structure and dynamics of water hydrogen bonds net near the surface of the model systems induced by nicotine molecules. The surface water phase was supposed to be one of signal elements ofthe ligand receptor recognition process.

Simulated effects of water-level changes in the Mississippi River and Pokegama Reservoir on ground-water levels, Grand Rapids area, Minnesota

USGS Publications Warehouse

Jones, Perry M.

2005-01-01

The extent of aquifer water-level changes resulting from these river, wetland, and lake water-level changes varied because of the complex hydrogeology of the study area. A 1.00-foot decline in reservoir/river water levels caused a maximum simulated ground-water-level decline in the middle aquifer near Jay Gould and Little Jay Gould Lakes of 1.09 feet and a maximum simulated ground-water-level decline of 1.00 foot in the lower aquifer near Cut-off and Blackwater Lakes. The amount and extent of ground-water-level changes in the middle and lower aquifers can be explained by the thickness, extent, and connectivity of the aquifers. Surface-water/ground-water interactions near wetlands and lakes with water levels unchanged from the calibrated model resulted in small water-table altitude differences among the simulations. Results of the ground-water modeling indicate that lowering of the reservoir and river water levels by 1.00 foot likely will not substantially affect water levels in the middle and lower aquifers.

Pyrite in contact with supercritical water: the desolation of steam.

PubMed

Stirling, András; Rozgonyi, Tamás; Krack, Matthias; Bernasconi, Marco

2015-07-14

The supercritical water-pyrite interface has been studied by ab initio molecular dynamics simulation. Extreme conditions are relevant in the iron-sulfur world (ISW) theory where prebiotic chemical reactions are postulated to occur at the mineral-water interface. We have investigated the properties of this interface under such conditions. We have come to the conclusion that hot-pressurized water on pyrite leads to an interface where a dry pyrite surface is in contact with the nearby SC water without significant chemical interactions. This picture is markedly different from that under ambient conditions where the surface is fully covered with adsorbed water molecules which is of relevance for the surface reactions of the ISW hypothesis.

Computational Modeling Approaches to Multiscale Design of Icephobic Surfaces

NASA Technical Reports Server (NTRS)

Tallman, Aaron; Wang, Yan; Vargas, Mario

2017-01-01

To aid in the design of surfaces that prevent icing, a model and computational simulation of impact ice formation at the single droplet scale was implemented. The nucleation of a single supercooled droplet impacting on a substrate, in rime ice conditions, was simulated. Open source computational fluid dynamics (CFD) software was used for the simulation. To aid in the design of surfaces that prevent icing, a model of impact ice formation at the single droplet scale was proposed•No existing model simulates simultaneous impact and freezing of a single super-cooled water droplet•For the 10-week project, a low-fidelity feasibility study was the goal.

Water-budgets and recharge-area simulations for the Spring Creek and Nittany Creek Basins and parts of the Spruce Creek Basin, Centre and Huntingdon Counties, Pennsylvania, Water Years 2000–06

USGS Publications Warehouse

Fulton, John W.; Risser, Dennis W.; Regan, R. Steve; Walker, John F.; Hunt, Randall J.; Niswonger, Richard G.; Hoffman, Scott A.; Markstrom, Steven

2015-08-17

This report describes the results of a study by the U.S. Geological Survey in cooperation with ClearWater Conservancy and the Pennsylvania Department of Environmental Protection to develop a hydrologic model to simulate a water budget and identify areas of greater than average recharge for the Spring Creek Basin in central Pennsylvania. The model was developed to help policy makers, natural resource managers, and the public better understand and manage the water resources in the region. The Groundwater and Surface-water FLOW model (GSFLOW), which is an integration of the Precipitation-Runoff Modeling System (PRMS) and the Modular Groundwater Flow Model (MODFLOW-NWT), was used to simulate surface water and groundwater in the Spring Creek Basin for water years 2000–06. Because the groundwater and surface-water divides for the Spring Creek Basin do not coincide, the study area includes the Nittany Creek Basin and headwaters of the Spruce Creek Basin. The hydrologic model was developed by the use of a stepwise process: (1) develop and calibrate a PRMS model and steady-state MODFLOW-NWT model; (2) re-calibrate the steady-state MODFLOW-NWT model using potential recharge estimates simulated from the PRMS model, and (3) integrate the PRMS and MODFLOW-NWT models into GSFLOW. The individually calibrated PRMS and MODFLOW-NWT models were used as a starting point for the calibration of the fully coupled GSFLOW model. The GSFLOW model calibration was done by comparing observations and corresponding simulated values of streamflow from 11 streamgages and groundwater levels from 16 wells. The cumulative water budget and individual water budgets for water years 2000–06 were simulated by using GSFLOW. The largest source and sink terms are represented by precipitation and evapotranspiration, respectively. For the period simulated, a net surplus in the water budget was computed where inflows exceeded outflows by about 1.7 billion cubic feet (0.47 inches per year over the basin area); storage increased by about the same amount to balance the budget. The rate and distribution of recharge throughout the Spring Creek, Nittany Creek, and Spruce Creek Basins is variable as a result of the high degree of hydrogeologic heterogeneity and karst features. The greatest amount of recharge was simulated in the carbonate-bedrock valley, near the toe slopes of Nittany and Tussey Mountains, in the Scotia Barrens, and along the area coinciding with the Gatesburg Formation. Runoff extremes were observed for water years 2001 (dry year) and 2004 (wet year). Simulated average recharge rates (water reaching the saturated zone as defined in GSFLOW) for 2001 and 2004 were 5.4 in/yr and 22.0 in/yr, respectively. Areas where simulations show large variations in annual recharge between wet and dry years are the same areas where simulated recharge was large. Those areas where rates of groundwater recharge are much higher than average, and are capable of accepting substantially greater quantities of recharge during wet years, might be considered critical for maintaining the flow of springs, stream base flow, or the source of water to supply wells. The slopes of the Bald Eagle, Tussey, and Nittany Mountains are relatively insensitive to variations in recharge, primarily because of reduced infiltration rates and steep slopes.

Modelling urban rainfall-runoff responses using an experimental, two-tiered physical modelling environment

NASA Astrophysics Data System (ADS)

Green, Daniel; Pattison, Ian; Yu, Dapeng

2016-04-01

Surface water (pluvial) flooding occurs when rainwater from intense precipitation events is unable to infiltrate into the subsurface or drain via natural or artificial drainage channels. Surface water flooding poses a serious hazard to urban areas across the world, with the UK's perceived risk appearing to have increased in recent years due to surface water flood events seeming more severe and frequent. Surface water flood risk currently accounts for 1/3 of all UK flood risk, with approximately two million people living in urban areas at risk of a 1 in 200-year flood event. Research often focuses upon using numerical modelling techniques to understand the extent, depth and severity of actual or hypothetical flood scenarios. Although much research has been conducted using numerical modelling, field data available for model calibration and validation is limited due to the complexities associated with data collection in surface water flood conditions. Ultimately, the data which numerical models are based upon is often erroneous and inconclusive. Physical models offer a novel, alternative and innovative environment to collect data within, creating a controlled, closed system where independent variables can be altered independently to investigate cause and effect relationships. A physical modelling environment provides a suitable platform to investigate rainfall-runoff processes occurring within an urban catchment. Despite this, physical modelling approaches are seldom used in surface water flooding research. Scaled laboratory experiments using a 9m2, two-tiered 1:100 physical model consisting of: (i) a low-cost rainfall simulator component able to simulate consistent, uniformly distributed (>75% CUC) rainfall events of varying intensity, and; (ii) a fully interchangeable, modular plot surface have been conducted to investigate and quantify the influence of a number of terrestrial and meteorological factors on overland flow and rainfall-runoff patterns within a modelled urban setting. Terrestrial factors investigated include altering the physical model's catchment slope (0°- 20°), as well as simulating a number of spatially-varied impermeability and building density/configuration scenarios. Additionally, the influence of different storm dynamics and intensities were investigated. Preliminary results demonstrate that rainfall-runoff responses in the physical modelling environment are highly sensitive to slight increases in catchment gradient and rainfall intensity and that more densely distributed building layouts significantly increase peak flows recorded at the physical model outflow when compared to sparsely distributed building layouts under comparable simulated rainfall conditions.

Using an Integrated Surface Water - Groundwater Flow Model for Evaluating the Hydrologic Impacts of Historic and Potential Future Dry Periods on Simulated Water Budgets in the Santa Rosa Plain Watershed, Northern California, USA

NASA Astrophysics Data System (ADS)

Hevesi, J. A.; Woolfenden, L. R.; Nishikawa, T.

2014-12-01

Communities in the Santa Rosa Plain watershed (SRPW), Sonoma County, CA, USA are experiencing increasing demand for limited water resources. Streamflow in the SRPW is runoff dominated; however, groundwater also is an important resource in the basin. The watershed has an area of 262 mi2 that includes natural, agricultural, and urban land uses. To evaluate the hydrologic system, an integrated hydrologic model was developed using the U.S. Geological Survey coupled groundwater and surface-water flow model, GSFLOW. The model uses a daily time step and a grid-based discretization of the SRPW consisting of 16,741 10-acre cells for 8 model layers to simulate all water budget components of the surface and subsurface hydrologic system. Simulation results indicate significant impacts on streamflow and recharge in response to the below average precipitation during the dry periods. The recharge and streamflow distributions simulated for historic dry periods were compared to future dry periods projected from 4 GCM realizations (two different GCMs and two different CO2 forcing scenarios) for the 21st century, with the dry periods defined as 3 consecutive years of below average precipitation. For many of the projected dry periods, the decreases in recharge and streamflow were greater than for the historic dry periods due to a combination of lower precipitation and increases in simulated evapotranspiration for the warmer 21st century projected by the GCM realizations. The greatest impact on streamflow for both historic and projected future dry periods is the diminished baseflow from late spring to early fall, with an increase in the percentage of intermittent and dry stream reaches. The results indicate that the coupled model is a useful tool for water managers to better understand the potential effects of future dry periods on spatially and temporally distributed streamflow and recharge, as well as other components of the water budget.

Evaluation of flood inundation in Crystal Springs Creek, Portland, Oregon

USGS Publications Warehouse

Stonewall, Adam; Hess, Glen

2016-05-25

Efforts to improve fish passage have resulted in the replacement of six culverts in Crystal Springs Creek in Portland, Oregon. Two more culverts are scheduled to be replaced at Glenwood Street and Bybee Boulevard (Glenwood/Bybee project) in 2016. Recently acquired data have allowed for a more comprehensive understanding of the hydrology of the creek and the topography of the watershed. To evaluate the impact of the culvert replacements and recent hydrologic data, a Hydrologic Engineering Center-River Analysis System hydraulic model was developed to estimate water-surface elevations during high-flow events. Longitudinal surface-water profiles were modeled to evaluate current conditions and future conditions using the design plans for the culverts to be installed in 2016. Additional profiles were created to compare with the results from the most recent flood model approved by the Federal Emergency Management Agency for Crystal Springs Creek and to evaluate model sensitivity.Model simulation results show that water-surface elevations during high-flow events will be lower than estimates from previous models, primarily due to lower estimates of streamflow associated with the 0.01 and 0.002 annual exceedance probability (AEP) events. Additionally, recent culvert replacements have resulted in less ponding behind crossings. Similarly, model simulation results show that the proposed replacement culverts at Glenwood Street and Bybee Boulevard will result in lower water-surface elevations during high-flow events upstream of the proposed project. Wider culverts will allow more water to pass through crossings, resulting in slightly higher water-surface elevations downstream of the project during high-flows than water-surface elevations that would occur under current conditions. For the 0.01 AEP event, the water-surface elevations downstream of the Glenwood/Bybee project will be an average of 0.05 ft and a maximum of 0.07 ft higher than current conditions. Similarly, for the 0.002 AEP event, the water-surface elevations will be an average of 0.04 ft and a maximum of 0.19 ft higher than current conditions.

The effect of salt on the melting of ice: A molecular dynamics simulation study.

PubMed

Kim, Jun Soo; Yethiraj, Arun

2008-09-28

The effect of added salt (NaCl) on the melting of ice is studied using molecular dynamics simulations. The equilibrium freezing point depression observed in the simulations is in good agreement with experimental data. The kinetic aspects of melting are investigated in terms of the exchange of water molecules between ice and the liquid phase. The ice/liquid equilibrium is a highly dynamic process with frequent exchange of water molecules between ice and the liquid phase. The balance is disturbed when ice melts and the melting proceeds in two stages; the inhibition of the association of water molecules to the ice surface at short times, followed by the increased dissociation of water molecules from the ice surface at longer times. We also find that Cl(-) ions penetrate more deeply into the interfacial region than Na(+) ions during melting. This study provides an understanding of the kinetic aspects of melting that could be useful in other processes such as the inhibition of ice growth by antifreeze proteins.

Direct numerical simulation of turbulent channel flow over a liquid-infused micro-grooved surface

NASA Astrophysics Data System (ADS)

Chang, Jaehee; Jung, Taeyong; Choi, Haecheon; Kim, John

2016-11-01

Recently a superhydrophobic surface has drawn much attention as a passive device to achieve high drag reduction. Despite the high performance promised at ideal conditions, maintaining the interface in real flow conditions is an intractable problem. A non-wetting surface, known as the slippery liquid-infused porous surface (SLIPS) or the lubricant-impregnated surface (LIS), has shown a potential for drag reduction, as the working fluid slips at the interface but cannot penetrate into the lubricant layer. In the present study, we perform direct numerical simulation of turbulent channel flow over a liquid-infused micro-grooved surface to investigate the effects of this surface on the interfacial slip and drag reduction. The flow rate of water is maintained constant corresponding to Reτ 180 in a fully developed turbulent channel flow, and the lubricant layer is shear-driven by the turbulent water flow. The lubricant layer is also simulated with the assumption that the interface is flat (i.e. the surface tension effect is neglected). The solid substrate in which the lubricant is infused is modelled as straight ridges using an immersed boundary method. DNS results show that drag reduction by the liquid-infused surface is highly dependent on the viscosity of the lubricant.

Thermal Energy Exchange Model and Water Loss of a Barrel Cactus, Ferocactus acanthodes1

PubMed Central

Lewis, Donald A.; Nobel, Park S.

1977-01-01

The influences of various diurnal stomatal opening patterns, spines, and ribs on the stem surface temperature and water economy of a CAM succulent, the barrel cactus Ferocactus acanthodes, were examined using an energy budget model. To incorporate energy exchanges by shortwave and longwave irradiation, latent heat, conduction, and convection as well as the heat storage in the massive stem, the plant was subdivided into over 100 internal and external regions in the model. This enabled the average surface temperature to be predicted within 1 C of the measured temperature for both winter and summer days. Reducing the stem water vapor conductance from the values observed in the field to zero caused the average daily stem surface temperature to increase only 0.7 C for a winter day and 0.3 C for a summer day. Thus, latent heat loss does not substantially reduce stem temperature. Although the surface temperatures averaged 18 C warmer for the summer day than for the winter day for a plant 41 cm tall, the temperature dependence of stomatal opening caused the simulated nighttime water loss rates to be about the same for the 2 days. Spines moderated the amplitude of the diurnal temperature changes of the stem surface, since the daily variation was 17 C for the winter day and 25 C for the summer day with spines compared with 23 C and 41 C, respectively, in their simulated absence. Ribs reduced the daytime temperature rise by providing 54% more area for convective heat loss than for a smooth circumscribing surface. In a simulation where both spines and ribs were eliminated, the daytime average surface temperature rose by 5 C. PMID:16660148

The influence of surface roughness on volatile transport on the Moon

NASA Astrophysics Data System (ADS)

Prem, P.; Goldstein, D. B.; Varghese, P. L.; Trafton, L. M.

2018-01-01

The Moon and other virtually airless bodies provide distinctive environments for the transport and sequestration of water and other volatiles delivered to their surfaces by various sources. In this work, we conduct Monte Carlo simulations of water vapor transport on the Moon to investigate the role of small-scale roughness (unresolved by orbital measurements) in the migration and cold-trapping of volatiles. Observations indicate that surface roughness, combined with the insulating nature of lunar regolith and the absence of significant exospheric heat flow, can cause large variations in temperature over very small scales. Surface temperature has a strong influence on the residence time of migrating water molecules on the lunar surface, which in turn affects the rate and magnitude of volatile transport to permanently shadowed craters (cold traps) near the lunar poles, as well as exospheric structure and the susceptibility of migrating molecules to photodestruction. Here, we develop a stochastic rough surface temperature model suitable for simulations of volatile transport on a global scale, and compare the results of Monte Carlo simulations of volatile transport with and without the surface roughness model. We find that including small-scale temperature variations and shadowing leads to a slight increase in cold-trapping at the lunar poles, accompanied by a slight decrease in photodestruction. Exospheric structure is altered only slightly, primarily at the dawn terminator. We also examine the sensitivity of our results to the temperature of small-scale shadows, and the energetics of water molecule desorption from the lunar regolith - two factors that remain to be definitively constrained by other methods - and find that both these factors affect the rate at which cold trap capture and photodissociation occur, as well as exospheric density and longevity.

Atomistic and molecular effects in electric double layers at high surface charges

DOE PAGES

Templeton, Jeremy Alan; Lee, Jonathan; Mani, Ali

2015-06-16

Here, the Poisson–Boltzmann theory for electrolytes near a charged surface is known to be invalid due to unaccounted physics associated with high ion concentration regimes. In order to investigate this regime, fluids density functional theory (f-DFT) and molecular dynamics (MD) simulations were used to determine electric surface potential as a function of surface charge. Based on these detailed computations, for electrolytes with nonpolar solvent, the surface potential is shown to depend quadratically on the surface charge in the high charge limit. We demonstrate that modified Poisson–Boltzmann theories can model this limit if they are augmented with atomic packing densities providedmore » by MD. However, when the solvent is a highly polar molecule water an intermediate regime is identified in which a constant capacitance is realized. Simulation results demonstrate the mechanism underlying this regime, and for the salt water system studied here, it persists throughout the range of physically realistic surface charge densities so the potential’s quadratic surface charge dependence is not obtained.« less

Proactive modeling of water quality impacts of extreme precipitation events in a drinking water reservoir.

PubMed

Jeznach, Lillian C; Hagemann, Mark; Park, Mi-Hyun; Tobiason, John E

2017-10-01

Extreme precipitation events are of concern to managers of drinking water sources because these occurrences can affect both water supply quantity and quality. However, little is known about how these low probability events impact organic matter and nutrient loads to surface water sources and how these loads may impact raw water quality. This study describes a method for evaluating the sensitivity of a water body of interest from watershed input simulations under extreme precipitation events. An example application of the method is illustrated using the Wachusett Reservoir, an oligo-mesotrophic surface water reservoir in central Massachusetts and a major drinking water supply to metropolitan Boston. Extreme precipitation event simulations during the spring and summer resulted in total organic carbon, UV-254 (a surrogate measurement for reactive organic matter), and total algae concentrations at the drinking water intake that exceeded recorded maximums. Nutrient concentrations after storm events were less likely to exceed recorded historical maximums. For this particular reservoir, increasing inter-reservoir transfers of water with lower organic matter content after a large precipitation event has been shown in practice and in model simulations to decrease organic matter levels at the drinking water intake, therefore decreasing treatment associated oxidant demand, energy for UV disinfection, and the potential for formation of disinfection byproducts. Copyright © 2017 Elsevier Ltd. All rights reserved.

Variability of wet troposphere delays over inland reservoirs as simulated by a high-resolution regional climate model

NASA Astrophysics Data System (ADS)

Clark, E.; Lettenmaier, D. P.

2014-12-01

Satellite radar altimetry is widely used for measuring global sea level variations and, increasingly, water height variations of inland water bodies. Existing satellite radar altimeters measure water surfaces directly below the spacecraft (approximately at nadir). Over the ocean, most of these satellites use radiometry to measure the delay of radar signals caused by water vapor in the atmosphere (also known as the wet troposphere delay (WTD)). However, radiometry can only be used to estimate this delay over the largest inland water bodies, such as the Great Lakes, due to spatial resolution issues. As a result, atmospheric models are typically used to simulate and correct for the WTD at the time of observations. The resolutions of these models are quite coarse, at best about 5000 km2 at 30˚N. The upcoming NASA- and CNES-led Surface Water and Ocean Topography (SWOT) mission, on the other hand, will use interferometric synthetic aperture radar (InSAR) techniques to measure a 120-km-wide swath of the Earth's surface. SWOT is expected to make useful measurements of water surface elevation and extent (and storage change) for inland water bodies at spatial scales as small as 250 m, which is much smaller than current altimetry targets and several orders of magnitude smaller than the models used for wet troposphere corrections. Here, we calculate WTD from very high-resolution (4/3-km to 4-km) simulations of the Weather Research and Forecasting (WRF) regional climate model, and use the results to evaluate spatial variations in WTD. We focus on six U.S. reservoirs: Lake Elwell (MT), Lake Pend Oreille (ID), Upper Klamath Lake (OR), Elephant Butte (NM), Ray Hubbard (TX), and Sam Rayburn (TX). The reservoirs vary in climate, shape, use, and size. Because evaporation from open water impacts local water vapor content, we compare time series of WTD over land and water in the vicinity of each reservoir. To account for resolution effects, we examine the difference in WRF-simulated WTD averaged over ECMWF and NCEP-NCAR resolution grid cells and compare the magnitudes of each over reservoirs. Finally, we also test the degree to which, if uncorrected, the WTD would dampen or strengthen measured changes in water levels (and storage) at each reservoir.

Hydrogeology and Simulated Ground-Water Flow in the Salt Pond Region of Southern Rhode Island

USGS Publications Warehouse

Masterson, John P.; Sorenson, Jason R.; Stone, Janet R.; Moran, S. Bradley; Hougham, Andrea

2007-01-01

The Salt Pond region of southern Rhode Island extends from Westerly to Narragansett Bay and forms the natural boundary between the Atlantic Ocean and the shallow, highly permeable freshwater aquifer of the South Coastal Basin. Large inputs of fresh ground water coupled with the low flushing rates to the open ocean make the salt ponds particularly susceptible to eutrophication and bacterial contamination. Ground-water discharge to the salt ponds is an important though poorly quantified source of contaminants, such as dissolved nutrients. A ground-water-flow model was developed and used to delineate the watersheds to the salt ponds, including the areas that contribute ground water directly to the ponds and the areas that contribute ground water to streams that flow into ponds. The model also was used to calculate ground-water fluxes to these coastal areas for long-term average conditions. As part of the modeling analysis, adjustments were made to model input parameters to assess potential uncertainties in model-calculated watershed delineations and in ground-water discharge to the salt ponds. The results of the simulations indicate that flow to the salt ponds is affected primarily by the ease with which water is transmitted through a glacial moraine deposit near the regional ground-water divide, and by the specified recharge rate used in the model simulations. The distribution of the total freshwater flow between direct ground-water discharge and ground-water-derived surface-water (streamflow) discharge to the salt ponds is affected primarily by simulated stream characteristics, including the streambed-aquifer connection and the stream stage. The simulated position of the ground-water divide and, therefore, the model-calculated watershed delineations for the salt ponds, were affected only by changes in the transmissivity of the glacial moraine. Selected changes in other simulated hydraulic parameters had substantial effects on total freshwater discharge and the distribution of direct ground-water discharge and ground-water-derived surface-water (streamflow) discharge to the salt ponds, but still provided a reasonable match to the hydrologic data available for model calibration. To reduce the uncertainty in predictions of watershed areas and ground-water discharge to the salt ponds, additional hydrogeologic data would be required to constrain the model input parameters that have the greatest effect on the simulation results.

Calibration of a two-dimensional hydrodynamic model for parts of the Allegheny, Monongahela, and Ohio Rivers, Allegheny County, Pennsylvania

USGS Publications Warehouse

Fulton, John W.; Wagner, Chad R.

2014-01-01

The U.S. Geological Survey (USGS), in cooperation with the Allegheny County Sanitary Authority, developed a validated two-dimensional Resource Management Associates2 (RMA2) hydrodynamic model of parts of the Allegheny, Monongahela, and Ohio Rivers (Three Rivers) to help assess the effects of combined sewer overflows (CSOs) and sanitary sewer overflows (SSOs) on the rivers. The hydrodynamic model was used to drive a water-quality model of the study area that was capable of simulating the transport and fate of fecal-indicator bacteria and chemical constituents under open-water conditions. The study area includes 14 tributary streams and parts of the Three Rivers where they enter and exit Allegheny County, an area of approximately 730 square miles (mi2). The city of Pittsburgh is near the center of the county, where the Allegheny and Monongahela Rivers join to form the headwaters of the Ohio River. The Three Rivers are regulated by a series of fixed-crest dams, gated dams, and radial (tainter) gates and serve as the receiving waters for tributary streams, CSOs, and SSOs. The RMA2 model was separated into four individual segments on the basis of the U.S. Army Corps of Engineers navigational pools in the study area (Dashields; Emsworth; Allegheny River, Pool 2; and Braddock), which were calibrated individually using measured water-surface slope, velocity, and discharge during high- and low-flow conditions. The model calibration process included the comparison of water-surface elevations at five locations and velocity profiles at more than 80 cross sections in the study area. On the basis of the calibration and validation results that included water-surface elevations and velocities, the model is a representative simulation of the Three Rivers flow patterns for discharges ranging from 4,050 to 47,400 cubic feet per second (ft3/s) on the Allegheny River, 2,550 to 40,000 ft3/s on the Monongahela River, and 10,900 to 99,000 ft3/s on the Ohio River. The Monongahela River was characterized by unsteady conditions during low and high flows, which affected the calibration range. The simulated low-flow water-surface elevations typically were within 0.2 feet (ft) of measured values, whereas the simulated high-flow water-surface elevations were typically within 0.3 ft of the measured values. The mean error between simulated and measured velocities was less than 0.07 ft/s for low-flow conditions and less than 0.17 ft/s for high-flow conditions.

Upper Rio Grande Simulation Model (URGSIM)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roach, Jesse; & Tidwell, Vincent

2010-08-05

URGSIM estimates the location of surface water and groundwater resources in the upper Rio Grande Basin between the Colorado-New Mexico state line, and Caballo Reservoir from 1975 - 2045. It is a mass balance hydrology model of the Upper Rio Grande surface water, groundwater, and water demand systems which runs at a monthly timestep from 1975-1999 in calibration mode, 2000-2004 in validation mode, and 2005-2045 in scenario analysis mode.

Machine Learning and Deep Learning Models to Predict Runoff Water Quantity and Quality

NASA Astrophysics Data System (ADS)

Bradford, S. A.; Liang, J.; Li, W.; Murata, T.; Simunek, J.

2017-12-01

Contaminants can be rapidly transported at the soil surface by runoff to surface water bodies. Physically-based models, which are based on the mathematical description of main hydrological processes, are key tools for predicting surface water impairment. Along with physically-based models, data-driven models are becoming increasingly popular for describing the behavior of hydrological and water resources systems since these models can be used to complement or even replace physically based-models. In this presentation we propose a new data-driven model as an alternative to a physically-based overland flow and transport model. First, we have developed a physically-based numerical model to simulate overland flow and contaminant transport (the HYDRUS-1D overland flow module). A large number of numerical simulations were carried out to develop a database containing information about the impact of various input parameters (weather patterns, surface topography, vegetation, soil conditions, contaminants, and best management practices) on runoff water quantity and quality outputs. This database was used to train data-driven models. Three different methods (Neural Networks, Support Vector Machines, and Recurrence Neural Networks) were explored to prepare input- output functional relations. Results demonstrate the ability and limitations of machine learning and deep learning models to predict runoff water quantity and quality.

Long-Term Stability of Plate-Like Behavior Caused by Hydrous Mantle Convection and Water Absorption in the Deep Mantle

NASA Astrophysics Data System (ADS)

Nakagawa, Takashi; Iwamori, Hikaru

2017-10-01

We investigate the cycling of water (regassing, dehydration, and degassing) in mantle convection simulations as a function of the strength of the oceanic lithosphere and its influence on the evolution of mantle water content. We also consider pseudo-plastic yielding with a friction coefficient for simulating brittle behavior of the plates and the water-weakening effect of mantle materials. This model can generate long-term plate-like behavior as a consequence of the water-weakening effect of mantle minerals. This finding indicates that water cycling plays an essential role in generating tectonic plates. In vigorous plate motion, the mantle water content rapidly increases by up to approximately 4-5 ocean masses, which we define as the "burst" effect. A burst is related to the mantle temperature and water solubility in the mantle transition zone. When the mantle is efficiently cooled down, the mantle transition zone can store water transported by the subducted slabs that can pass through the "choke point" of water solubility. The onset of the burst effect is strongly dependent on the friction coefficient. The burst effect of the mantle water content could have significantly influenced the evolution of the surface water if the burst started early, in which case the Earth's surface cannot preserve the surface water over the age of the Earth.

A GCM Recent History of the Northern Martian Polar Layered Deposits

NASA Technical Reports Server (NTRS)

Levrard, B.; Laskar, J.; Forget, F.; Montmessin, F.

2003-01-01

The polar layered deposits are thought to contain alternate layers of water and dust in different proportions resulting from the astronomical forcing of the martian climate. In particular, longterm variations in the orbital and axial elements of Mars are presumed to generate variations of the latitudes of surface water ice stability and of the amount of water exchanged in the polar areas. At high obliquity, simplified climate models and independent general circulation simulations suggest a transfer of water ice from the north polar region to tropical areas, whereas at lower and present obliquities, water ice is expected to be stable only at the poles. If so, over obliquity cycles, water ice may be redistributed between the surface water reservoirs leading to their incremental building or disintegration depending on the rates of water transfer. If only a relative limited amount of the available water is exchanged on orbital timescales, this may provide an efficient mechanism for the formation of the observed polar deposits. Within this context, GCM simulations of the martian water cycle have been performed for various obliquities ranging from 15 degrees to 45 degrees and for a large set of initial water ice locations to determine the rate of water exchange between the surface water reservoirs as a function of the obliquity. Propagating these rates over the last 10 Ma orbital history gives a possible recent evolution of these reservoirs.

Hydrogeology and ground-water flow in the carbonate rocks of the Little Lehigh Creek basin, Lehigh County, Pennsylvania

USGS Publications Warehouse

Sloto, R.A.; Cecil, L.D.; Senior, L.A.

1991-01-01

The Little Lehigh Creek basin is underlain mainly by a complex assemblage of highly-deformed Cambrian and Ordovician carbonate rocks. The Leithsville Formation, Allentown Dolomite, Beekmantown Group, and Jacksonburg Limestone act as a single hydrologic unit. Ground water moves through fractures and other secondary openings and generally is under water-table conditions. Median annual ground-water discharge (base flow) to Little Lehigh Creek near Allentown (station 01451500) during 1946-86 was 12.97 inches or 82 percent of streamflow. Average annual recharge for 1975-83 was 21.75 inches. Groundwater and surface-water divides do not coincide in the basin. Ground-water underflow from the Little Lehigh Creek basin to the Cedar Creek basin in 1987 was 4 inches per year. A double-mass curve analysis of the relation of cumulative precipitation at Allentown to the flow of Schantz Spring for 1956-84 showed that cessation of quarry pumping and development of ground water for public supply in the Schantz Spring basin did not affect the flow of Schantz Spring. Ground-water flow in the Little Lehigh Creek basin was simulated using a finite-difference, two-dimensional computer model. The geologic units in the modeled area were simulated as a single water-table aquifer. The 134-squaremile area of carbonate rocks between the Lehigh River and Sacony Creek was modeled to include the natural hydrologic boundaries of the ground-water-flow system. The ground-water-flow model was calibrated under steady-state conditions using 1975-83 average recharge, evapotranspiration, and pumping rates. Each geologic unit was assigned a different hydraulic conductivity. Initial aquifer hydraulic conductivity was estimated from specific-capacity data. The average (1975-83) water budget for the Little Lehigh Creek basin was simulated. The simulated base flow from the carbonate rocks of the Little Lehigh Creek basin above gaging station 01451500 is 11.85 inches per year. The simulated ground-water underflow from the Little Lehigh Creek basin to the Cedar Creek basin is 4.04 inches per year. For steady-state calibration, the root-mean-squared difference between observed and simulated heads was 21.19 feet. The effects of increased ground-water development on base flow and underflow out of the Little Lehigh Creek basin for average and drought conditions were simulated by locating a hypothetical well field in different parts of the basin. Steady-state simulations were used to represent equilibrium conditions, which would be the maximum expected long-term effect. Increased ground-water development was simulated as hypothetical well fields pumping at the rate of 15, 25, and 45 million gallons per day in addition to existing ground-water withdrawals. Four hypothetical well fields were located near and away from Little Lehigh Creek in upstream and downstream areas. The effects of pumping a well field in different parts of the Little Lehigh Creek basin were compared. Pumping a well field located near the headwaters of Little Lehigh Creek and away from the stream would have greatest effect on inducing underflow from the Sacony Greek basin and the least effect on reducing base flow and underflow to the Ceda^r Creek basin. Pumping a well field located near the headwaters of Little Leh|igh Creek near the stream would have less impact on inducing underflow from|the Sacony Creek basin and a greater impact on reducing the base flow of Little Lehigh Creek because more of the pumpage would come from diverted base flow. Pumping a well field located in the downstream area of the Little Lehigh Creek basin away from the stream would have the greatest effect on the underflow to the Cedar Creek basin. Pumping a well field located in the downstream area of the Little Lehigh Creek basin near the stream would have the greatest effect on reducing the base flow of Little Lehigh Cteek. Model simulations show that groundwater withdrawals do not cause a proportional reduction in base flow. Under average conditions, ground-water withdrawals are equal to 48 to 70 percent of simulated base-flow reductions; under drought conditions, ground-water withdrawals are equal to 35 to 73 percent of simulated base-flow reductions. The hydraulic effects of pumping largely depend on well location. In the Little Lehigh basin, surface-water and ground-water divides do not coincide, and ground-water development, especially near surface-water divides, can cause ground-water divides to shift and induce ground-water underflow from adjacent basins. Large-scale ground-water pumping in a basin may not produce expected reductions of base flow in that basin because of shifts in the ground-water divide; however, such shifts can reduce base flow in adjacent surface-water basins. 

Petroleum dynamics in the sea and influence of subsea dispersant injection during Deepwater Horizon.

PubMed

Gros, Jonas; Socolofsky, Scott A; Dissanayake, Anusha L; Jun, Inok; Zhao, Lin; Boufadel, Michel C; Reddy, Christopher M; Arey, J Samuel

2017-09-19

During the Deepwater Horizon disaster, a substantial fraction of the 600,000-900,000 tons of released petroleum liquid and natural gas became entrapped below the sea surface, but the quantity entrapped and the sequestration mechanisms have remained unclear. We modeled the buoyant jet of petroleum liquid droplets, gas bubbles, and entrained seawater, using 279 simulated chemical components, for a representative day (June 8, 2010) of the period after the sunken platform's riser pipe was pared at the wellhead (June 4-July 15). The model predicts that 27% of the released mass of petroleum fluids dissolved into the sea during ascent from the pared wellhead (1,505 m depth) to the sea surface, thereby matching observed volatile organic compound (VOC) emissions to the atmosphere. Based on combined results from model simulation and water column measurements, 24% of released petroleum fluid mass became channeled into a stable deep-water intrusion at 900- to 1,300-m depth, as aqueously dissolved compounds (∼23%) and suspended petroleum liquid microdroplets (∼0.8%). Dispersant injection at the wellhead decreased the median initial diameters of simulated petroleum liquid droplets and gas bubbles by 3.2-fold and 3.4-fold, respectively, which increased dissolution of ascending petroleum fluids by 25%. Faster dissolution increased the simulated flows of water-soluble compounds into biologically sparse deep water by 55%, while decreasing the flows of several harmful compounds into biologically rich surface water. Dispersant injection also decreased the simulated emissions of VOCs to the atmosphere by 28%, including a 2,000-fold decrease in emissions of benzene, which lowered health risks for response workers.

Petroleum dynamics in the sea and influence of subsea dispersant injection during Deepwater Horizon

PubMed Central

Gros, Jonas; Socolofsky, Scott A.; Dissanayake, Anusha L.; Jun, Inok; Zhao, Lin; Boufadel, Michel C.; Reddy, Christopher M.; Arey, J. Samuel

2017-01-01

During the Deepwater Horizon disaster, a substantial fraction of the 600,000–900,000 tons of released petroleum liquid and natural gas became entrapped below the sea surface, but the quantity entrapped and the sequestration mechanisms have remained unclear. We modeled the buoyant jet of petroleum liquid droplets, gas bubbles, and entrained seawater, using 279 simulated chemical components, for a representative day (June 8, 2010) of the period after the sunken platform’s riser pipe was pared at the wellhead (June 4–July 15). The model predicts that 27% of the released mass of petroleum fluids dissolved into the sea during ascent from the pared wellhead (1,505 m depth) to the sea surface, thereby matching observed volatile organic compound (VOC) emissions to the atmosphere. Based on combined results from model simulation and water column measurements, 24% of released petroleum fluid mass became channeled into a stable deep-water intrusion at 900- to 1,300-m depth, as aqueously dissolved compounds (∼23%) and suspended petroleum liquid microdroplets (∼0.8%). Dispersant injection at the wellhead decreased the median initial diameters of simulated petroleum liquid droplets and gas bubbles by 3.2-fold and 3.4-fold, respectively, which increased dissolution of ascending petroleum fluids by 25%. Faster dissolution increased the simulated flows of water-soluble compounds into biologically sparse deep water by 55%, while decreasing the flows of several harmful compounds into biologically rich surface water. Dispersant injection also decreased the simulated emissions of VOCs to the atmosphere by 28%, including a 2,000-fold decrease in emissions of benzene, which lowered health risks for response workers. PMID:28847967

A model for phosphorus transformation and runoff loss for surface-applied manures.

PubMed

Vadas, P A; Gburek, W J; Sharpley, A N; Kleinman, P J A; Moore, P A; Cabrera, M L; Harmel, R D

2007-01-01

Agricultural P transport in runoff is an environmental concern. An important source of P runoff is surface-applied, unincorporated manures, but computer models used to assess P transport do not adequately simulate P release and transport from surface manures. We developed a model to address this limitation. The model operates on a daily basis and simulates manure application to the soil surface, letting 60% of manure P infiltrate into soil if manure slurry with less than 15% solids is applied. The model divides manure P into four pools, water-extractable inorganic and organic P, and stable inorganic and organic P. The model simulates manure dry matter decomposition, and manure stable P transformation to water-extractable P. Manure dry matter and P are assimilated into soil to simulate bioturbation. Water-extractable P is leached from manure when it rains, and a portion of leached P can be transferred to surface runoff. Eighty percent of manure P leached into soil by rain remains in the top 2 cm, while 20% leaches deeper. This 2-cm soil layer contributes P to runoff via desorption. We used data from field studies in Texas, Pennsylvania, Georgia, and Arkansas to build and validate the model. Validation results show the model accurately predicted cumulative P loads in runoff, reflecting successful simulation of the dynamics of manure dry matter, manure and soil P pools, and storm-event runoff P concentrations. Predicted runoff P concentrations were significantly related to (r2=0.57) but slightly less than measured concentrations. Our model thus represents an important modification for field or watershed scale models that assess P loss from manured soils.

Numerical study of chemical reactions in a surface microdischarge tube with mist flow based on experiment

NASA Astrophysics Data System (ADS)

Shibata, T.; Nishiyama, H.

2014-03-01

Recently, a water treatment method of spraying solution into a discharge region has been developed and shows high energy efficiency. In this study, a simulation model of a water treatment method using a surface microdischarge (SMD) tube with mist flow is proposed for further understanding the detailed chemical reactions. Our model has three phases (plasma, gas and liquid) and three simulation steps. The carrier gas is humid air including 2% or 3% water vapour. The chemical species diffusion characteristics in the SMD tube and the concentrations in a droplet are clarified in a wide pH interval. The simulation results show that the chemical species generated on the SMD tube inner wall are diffused to the central axis and dissolved into fine droplets. Especially, OH radicals dissolve into droplets a few mm away from the SMD tube wall because of acidification of the droplets. Furthermore, the hydrogen peroxide density, which is the most important indicator of a radical reaction in water, is influenced by the initial solution pH. This pH dependence results from ozone self-decomposition in water.

The role of evapotranspiration fluxes in summertime precipitation in Central Europe: coupled groundwater-atmosphere simulations with the WRF-LEAFHYDRO system.

NASA Astrophysics Data System (ADS)

Regueiro Sanfiz, Sabela; Gómez, Breo; Miguez Macho, Gonzalo

2017-04-01

Because of its continental position, Central Europe summertime rainfall is largely dependent on local or regional dynamics, with precipitation water possibly also significantly dependent on local sources. We investigate here land-atmosphere feedbacks over inland Europe focusing in particular on evapotranspiration-soil moisture connections and precipitation recycling ratios. For this purpose, a set of simulations were performed with the Weather Research and Forecasting (WRF) model coupled to LEAFHYDRO soil-vegetation-hydrology model. The LEAFHYDRO Land Surface Model includes a groundwater parameterization with a dynamic water table fully coupling groundwater to the soil-vegetation and surface waters via two-way fluxes. A water tagging capability in the WRF model is used to quantify evapotranspiration contribution to precipitation over the region. Several years are considered, including summertime 2002, during which severe flooding occurred. Preliminary results from our simulations highlight the link of large areas with shallow water with high air moisture values through the summer season; and the importance of the contribution of evapotranspiration to summertime precipitation. Consequently, results show the advantages of using a fully coupled hydrology-atmospheric modeling system.

A prototype data assimilation framework for generating spatiotemporally continuous SWOT data products

NASA Astrophysics Data System (ADS)

Andreadis, K.; Margulis, S. A.; Li, D.; Lettenmaier, D. P.

2017-12-01

The Surface Water and Ocean Topography (SWOT) satellite will provide critical surface water observations for the hydrologic community. However, production of key SWOT variables, such as river discharge and surface inundation, as well as lake, reservoir, and wetland storage change will be complicated by the discontinuity of the observations in space and time. A methodology that generates products with spatially and temporally continuous fields based on SWOT observables would be highly desirable. Data assimilation provides a mechanism for merging observations from SWOT with model predictions in order to produce estimates of quantities such as river discharge, storage change, and water heights for locations and times when there is no satellite overpass or other constraints (such as layover) render the measurement unusable. We describe here a prototype assimilation system with application to the Upper Mississippi basin, implemented using synthetic SWOT observations. We use a hydrologic model (VIC) coupled with a hydrodynamic model (LISFLOOD-FP) which generates "true" fields of surface water variables. The true fields are then used to generate synthetic SWOT observations using the SWOT Instrument Simulator. We also perform a "first-guess" (or open-loop) simulation with the coupled model using a configuration that contains errors representative of the imperfect knowledge of parameters and input data, including channel topography, bankfull widths and depths, and inflows, to create an ensemble of 20 model trajectories. Subsequently we assimilate the synthetic SWOT observations into the open-loop model results to estimate water surface elevation, discharge, and storage change. Our preliminary results using three data assimilation strategies show that all improve the water surface elevation estimate accuracy by 25% - 35% for a river reach of the upper Mississippi River. Ongoing work is examining whether the improved water surface elevation estimates propagate to improvements in river discharge.

SPH for impact force and ricochet behavior of water-entry bodies

NASA Astrophysics Data System (ADS)

Omidvar, Pourya; Farghadani, Omid; Nikeghbali, Pooyan

The numerical modeling of fluid interaction with a bouncing body has many applications in scientific and engineering application. In this paper, the problem of water impact of a body on free-surface is investigated, where the fixed ghost boundary condition is added to the open source code SPHysics2D1 to rectify the oscillations in pressure distributions with the repulsive boundary condition. First, after introducing the methodology of SPH and the option of boundary conditions, the still water problem is simulated using two types of boundary conditions. It is shown that the fixed ghost boundary condition gives a better result for a hydrostatics pressure. Then, the dam-break problem, which is a bench mark test case in SPH, is simulated and compared with available data. In order to show the behavior of the hydrostatics forces on bodies, a fix/floating cylinder is placed on free surface looking carefully at the force and heaving profile. Finally, the impact of a body on free-surface is successfully simulated for different impact angles and velocities.

Hydrophilic directional slippery rough surfaces for water harvesting

PubMed Central

Sun, Nan; Nielsen, Steven O.; Wang, Jing

2018-01-01

Multifunctional surfaces that are favorable for both droplet nucleation and removal are highly desirable for water harvesting applications but are rare. Inspired by the unique functions of pitcher plants and rice leaves, we present a hydrophilic directional slippery rough surface (SRS) that is capable of rapidly nucleating and removing water droplets. Our surfaces consist of nanotextured directional microgrooves in which the nanotextures alone are infused with hydrophilic liquid lubricant. We have shown through molecular dynamics simulations that the physical origin of the efficient droplet nucleation is attributed to the hydrophilic surface functional groups, whereas the rapid droplet removal is due to the significantly reduced droplet pinning of the directional surface structures and slippery interface. We have further demonstrated that the SRS, owing to its large surface area, hydrophilic slippery interface, and directional liquid repellency, outperforms conventional liquid-repellent surfaces in water harvesting applications. PMID:29670942

Molecular Dynamics Studies of Overbased Detergents on a Water Surface.

PubMed

Bodnarchuk, M S; Dini, D; Heyes, D M; Breakspear, A; Chahine, S

2017-07-25

Molecular dynamics (MD) simulations are reported of model overbased detergent nanoparticles on a model water surface which mimic their behavior on a Langmuir trough or large water droplet in engine oil. The simulations predict that the structure of the nanoparticle on a water surface is different to when it is immersed in a bulk hydrophobic solvent. The surfactant tails are partly directed out of the water, while the carbonate core maximizes its extent of contact with the water. Umbrella sampling calculations of the potential of mean force between two particles showed that they are associated with varying degrees with a maximum binding free energy of ca. 10 k B T for the salicylate stabilized particle, ca. 8 k B T for a sulfurized alkyl phenate stabilized particle, and ca. 5 k B T for a sulfonate stabilized particle. The differences in the strength of attraction depend on the proximity of nearest approach and the energy penalty associated with the disruption of the hydration shell of water molecules around the calcium carbonate core when the two particles approach. This is greatest for the sulfonate particle, which partially loses the surfactant ions to the solution, and least for the salicylate, which forms the weakest water "cage". The particles are separated by a water hydration layer, even at the point of closest approach.

Dynamic Stabilization of Metal Oxide–Water Interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

McBriarty, Martin E.; von Rudorff, Guido Falk; Stubbs, Joanne E.

2017-02-08

The interaction of water with metal oxide surfaces plays a crucial role in the catalytic and geochemical behavior of metal oxides. In a vast majority of studies, the interfacial structure is assumed to arise from a relatively static lowest energy configuration of atoms, even at room temperature. Using hematite (α-Fe2O3) as a model oxide, we show through a direct comparison of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simulations that the structure of the (1102) termination is dynamically stabilized by picosecond water exchange. Simulations show frequent exchanges between terminal aquo groups and adsorbed water in locationsmore » and with partial residence times consistent with experimentally determined atomic sites and fractional occupancies. Frequent water exchange occurs even for an ultrathin adsorbed water film persisting on the surface under a dry atmosphere. The resulting time-averaged interfacial structure consists of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Surface pKa prediction based on bond valence analysis suggests that water exchange will influence the proton-transfer reactions underlying the acid/base reactivity at the interface. Our findings provide important new insights for understanding complex interfacial chemical processes at metal oxide–water interfaces.« less

Hydrology of the Bonneville Salt Flats, northwestern Utah, and simulation of ground-water flow and solute transport in the shallow-brine aquifer

USGS Publications Warehouse

Mason, James L.; Kipp, Kenneth L.

1998-01-01

This report describes the hydrologic system of the Bonneville Salt Flats with emphasis on the mechanisms of solute transport. Variable-density, three-dimensional computer simulations of the near-surface part of the ground-water system were done to quantify both the transport of salt dissolved in subsurface brine that leaves the salt-crust area and the salt dissolved and precipitated on the land surface. The study was designed to define the hydrology of the brine ground-water system and the natural and anthropogenic processes causing salt loss, and where feasible, to quantify these processes. Specific areas of study include the transport of salt in solution by ground-water flow and the transport of salt in solution by wind-driven ponds and the subsequent salt precipitation on the surface of the playa upon evaporation or seepage into the subsurface. In addition, hydraulic and chemical changes in the hydrologic system since previous studies were documented.

Projections of Declining Surface-Water Availability for the Southwestern United States

NASA Technical Reports Server (NTRS)

Seager, Richard; Ting, Mingfang; Li, Cuihua; Naik, Naomi; Cook, Benjamin; Nakamura, Jennifer; Liu, Haibo

2012-01-01

Global warming driven by rising greenhouse-gas concentrations is expected to cause wet regions of the tropics and mid to high latitudes to get wetter and subtropical dry regions to get drier and expand polewards. Over southwest North America, models project a steady drop in precipitation minus evapotranspiration, P -- E, the net flux of water at the land surface, leading to, for example, a decline in Colorado River flow. This would cause widespread and important social and ecological consequences. Here, using new simulations from the Coupled Model Intercomparison Project Five, to be assessed in Intergovernmental Panel on Climate Change Assessment Report Five, we extend previous work by examining changes in P, E, runoff and soil moisture by season and for three different water resource regions. Focusing on the near future, 2021-2040, the new simulations project declines in surface-water availability across the southwest that translate into reduced soil moisture and runoff in California and Nevada, the Colorado River headwaters and Texas.

Simulation and analysis of conjunctive use with MODFLOW's farm process

USGS Publications Warehouse

Hanson, R.T.; Schmid, W.; Faunt, C.C.; Lockwood, B.

2010-01-01

The extension of MODFLOW onto the landscape with the Farm Process (MF-FMP) facilitates fully coupled simulation of the use and movement of water from precipitation, streamflow and runoff, groundwater flow, and consumption by natural and agricultural vegetation throughout the hydrologic system at all times. This allows for more complete analysis of conjunctive use water-resource systems than previously possible with MODFLOW by combining relevant aspects of the landscape with the groundwater and surface water components. This analysis is accomplished using distributed cell-by-cell supply-constrained and demand-driven components across the landscape within " water-balance subregions" comprised of one or more model cells that can represent a single farm, a group of farms, or other hydrologic or geopolitical entities. Simulation of micro-agriculture in the Pajaro Valley and macro-agriculture in the Central Valley are used to demonstrate the utility of MF-FMP. For Pajaro Valley, the simulation of an aquifer storage and recovery system and related coastal water distribution system to supplant coastal pumpage was analyzed subject to climate variations and additional supplemental sources such as local runoff. For the Central Valley, analysis of conjunctive use from different hydrologic settings of northern and southern subregions shows how and when precipitation, surface water, and groundwater are important to conjunctive use. The examples show that through MF-FMP's ability to simulate natural and anthropogenic components of the hydrologic cycle, the distribution and dynamics of supply and demand can be analyzed, understood, and managed. This analysis of conjunctive use would be difficult without embedding them in the simulation and are difficult to estimate a priori. Journal compilation ?? 2010 National Ground Water Association. No claim to original US government works.

Use of upscaled elevation and surface roughness data in two-dimensional surface water models

USGS Publications Warehouse

Hughes, J.D.; Decker, J.D.; Langevin, C.D.

2011-01-01

In this paper, we present an approach that uses a combination of cell-block- and cell-face-averaging of high-resolution cell elevation and roughness data to upscale hydraulic parameters and accurately simulate surface water flow in relatively low-resolution numerical models. The method developed allows channelized features that preferentially connect large-scale grid cells at cell interfaces to be represented in models where these features are significantly smaller than the selected grid size. The developed upscaling approach has been implemented in a two-dimensional finite difference model that solves a diffusive wave approximation of the depth-integrated shallow surface water equations using preconditioned Newton–Krylov methods. Computational results are presented to show the effectiveness of the mixed cell-block and cell-face averaging upscaling approach in maintaining model accuracy, reducing model run-times, and how decreased grid resolution affects errors. Application examples demonstrate that sub-grid roughness coefficient variations have a larger effect on simulated error than sub-grid elevation variations.

Experimental and theoretical evidence for bilayer-by-bilayer surface melting of crystalline ice

PubMed Central

Sánchez, M. Alejandra; Kling, Tanja; Ishiyama, Tatsuya; van Zadel, Marc-Jan; Mezger, Markus; Jochum, Mara N.; Cyran, Jenée D.; Smit, Wilbert J.; Bakker, Huib J.; Shultz, Mary Jane; Morita, Akihiro; Donadio, Davide; Nagata, Yuki; Bonn, Mischa; Backus, Ellen H. G.

2017-01-01

On the surface of water ice, a quasi-liquid layer (QLL) has been extensively reported at temperatures below its bulk melting point at 273 K. Approaching the bulk melting temperature from below, the thickness of the QLL is known to increase. To elucidate the precise temperature variation of the QLL, and its nature, we investigate the surface melting of hexagonal ice by combining noncontact, surface-specific vibrational sum frequency generation (SFG) spectroscopy and spectra calculated from molecular dynamics simulations. Using SFG, we probe the outermost water layers of distinct single crystalline ice faces at different temperatures. For the basal face, a stepwise, sudden weakening of the hydrogen-bonded structure of the outermost water layers occurs at 257 K. The spectral calculations from the molecular dynamics simulations reproduce the experimental findings; this allows us to interpret our experimental findings in terms of a stepwise change from one to two molten bilayers at the transition temperature. PMID:27956637

Molecular dynamics simulation of potentiometric sensor response: the effect of biomolecules, surface morphology and surface charge.

PubMed

Lowe, B M; Skylaris, C-K; Green, N G; Shibuta, Y; Sakata, T

2018-05-10

The silica-water interface is critical to many modern technologies in chemical engineering and biosensing. One technology used commonly in biosensors, the potentiometric sensor, operates by measuring the changes in electric potential due to changes in the interfacial electric field. Predictive modelling of this response caused by surface binding of biomolecules remains highly challenging. In this work, through the most extensive molecular dynamics simulation of the silica-water interfacial potential and electric field to date, we report a novel prediction and explanation of the effects of nano-morphology on sensor response. Amorphous silica demonstrated a larger potentiometric response than an equivalent crystalline silica model due to increased sodium adsorption, in agreement with experiments showing improved sensor response with nano-texturing. We provide proof-of-concept that molecular dynamics can be used as a complementary tool for potentiometric biosensor response prediction. Effects that are conventionally neglected, such as surface morphology, water polarisation, biomolecule dynamics and finite-size effects, are explicitly modelled.

Conceptual model and numerical simulation of the ground-water-flow system in the unconsolidated deposits of the Colville River Watershed, Stevens County, Washington

USGS Publications Warehouse

Ely, D. Matthew; Kahle, Sue C.

2004-01-01

Increased use of ground- and surface-water supplies in watersheds of Washington State in recent years has created concern that insufficient instream flows remain for fish and other uses. Issuance of new ground-water rights in the Colville River Watershed was halted by the Washington Department of Ecology due to possible hydraulic continuity of the ground and surface waters. A ground-water-flow model was developed to aid in the understanding of the ground-water system and the regional effects of ground-water development alternatives on the water resources of the Colville River Watershed. The Colville River Watershed is underlain by unconsolidated deposits of glacial and non-glacial origin. The surficial geologic units and the deposits at depth were differentiated into aquifers and confining units on the basis of areal extent and general water-bearing characteristics. Five principal hydrogeologic units are recognized in the study area and form the basis of the ground-water-flow model. A steady-state ground-water-flow model of the Colville River Watershed was developed to simulate September 2001 conditions. The simulation period represented a period of below-average precipitation. The model was calibrated using nonlinear regression to minimize the weighted differences or residuals between simulated and measured hydraulic head and stream discharge. Simulated inflow to the model area was 53,000 acre-feet per year (acre-ft/yr) from precipitation and secondary recharge, and 36,000 acre-ft/yr from stream and lake leakage. Simulated outflow from the model was primarily through discharge to streams and lakes (71,000 acre-ft/yr), ground-water outflow (9,000 acre-ft/yr), and ground-water withdrawals (9,000 acre-ft/yr). Because the period of simulation, September 2001, was extremely dry, all components of the ground-water budget are presumably less than average flow conditions. The calibrated model was used to simulate the possible effects of increased ground-water pumping. Although the steady-state model cannot be used to predict how long it would take for effects to occur, it does simulate the ultimate response to such changes relative to September 2001 (relatively dry) conditions. Steady-state simulations indicated that increased pumping would result in decreased discharge to streams and lakes and decreased ground-water outflow. The location of the simulated increased ground-water pumping determined the primary source of the water withdrawn. Simulated pumping wells in the northern end of the main Colville River valley diverted a large percentage of the pumpage from ground-water outflow. Simulated pumping wells in the southern end of the main Colville River valley diverted a large percentage of the pumpage from flow to rivers and streams. The calibrated steady-state model also was used to simulate predevelopment conditions, during which no ground-water pumping, secondary recharge, or irrigation application occurred. Cumulative streamflow in the Colville River Watershed increased by 1.1 cubic feet per second, or about 36 percent of net ground-water pumping in 2001. The model is intended to simulate the regional ground-water-flow system of the Colville River Watershed and can be used as a tool for water-resource managers to assess the ultimate regional effects of changes in stresses. The regional scale of the model, coupled with relatively sparse data, must be considered when applying the model in areas of poorly understood hydrology, or examining hydrologic conditions at a larger scale than what is appropriate.

Basin-Scale Assessment of the Land Surface Water Budget in the National Centers for Environmental Prediction Operational and Research NLDAS-2 Systems

NASA Technical Reports Server (NTRS)

Xia, Youlong; Cosgrove, Brian A.; Mitchell, Kenneth E.; Peters-Lidard, Christa D.; Ek, Michael B.; Brewer, Michael; Mocko, David; Kumar, Sujay V.; Wei, Helin; Meng, Jesse;

Interaction of SO2 with the Surface of a Water Nanodroplet.

PubMed

Zhong, Jie; Zhu, Chongqin; Li, Lei; Richmond, Geraldine L; Francisco, Joseph S; Zeng, Xiao Cheng

2017-11-29

We present a comprehensive computational study of interaction of a SO 2 with water molecules in the gas phase and with the surface of various sized water nanodroplets to investigate the solvation behavior of SO 2 in different atmospheric environments. Born-Oppenheimer molecular dynamics (BOMD) simulation shows that, in the gas phase and at a temperature of 300 K, the dominant interaction between SO 2 and H 2 O is (SO 2 ) S···O (H 2 O) , consistent with previous density-functional theory (DFT) computation at 0 K. However, at the surface of a water nanodroplet, BOMD simulation shows that the hydrogen-bonding interaction of (SO 2 ) O···H (H 2 O) becomes increasingly important with the increase of droplet size, reflecting a marked effect of the water surface on the SO 2 solvation. This conclusion is in good accordance with spectroscopy evidence obtained previously (J. Am. Chem. Soc. 2005, 127, 16806; J. Am. Chem. Soc. 2006, 128, 3256). The prevailing interaction (SO 2 ) O···H (H 2 O) on a large droplet is mainly due to favorable exposure of H atoms of H 2 O at the air-water interface. Indeed, the conversion of the dominant interaction in the gas phase (SO 2 ) S···O (H 2 O) to the dominant interaction on the water nanodroplet (SO 2 ) O···H (H 2 O) may incur effects on the SO 2 chemistry in atmospheric aerosols because the solvation of SO 2 at the water surface can affect the reactive sites and electrophilicity of SO 2 . Hence, the solvation of SO 2 on the aerosol surface may have new implications when studying SO 2 chemistry in the aerosol-containing troposphere.

Effects of anthropogenic groundwater exploitation on land surface processes: A case study of the Haihe River Basin, northern China

NASA Astrophysics Data System (ADS)

Zou, Jing; Xie, Zhenghui; Zhan, Chesheng; Qin, Peihua; Sun, Qin; Jia, Binghao; Xia, Jun

2015-05-01

In this study, we incorporated a groundwater exploitation scheme into the land surface model CLM3.5 to investigate the effects of the anthropogenic exploitation of groundwater on land surface processes in a river basin. Simulations of the Haihe River Basin in northern China were conducted for the years 1965-2000 using the model. A control simulation without exploitation and three exploitation simulations with different water demands derived from socioeconomic data related to the Basin were conducted. The results showed that groundwater exploitation for human activities resulted in increased wetting and cooling effects at the land surface and reduced groundwater storage. A lowering of the groundwater table, increased upper soil moisture, reduced 2 m air temperature, and enhanced latent heat flux were detected by the end of the simulated period, and the changes at the land surface were related linearly to the water demands. To determine the possible responses of the land surface processes in extreme cases (i.e., in which the exploitation process either continued or ceased), additional hypothetical simulations for the coming 200 years with constant climate forcing were conducted, regardless of changes in climate. The simulations revealed that the local groundwater storage on the plains could not contend with high-intensity exploitation for long if the exploitation process continues at the current rate. Changes attributable to groundwater exploitation reached extreme values and then weakened within decades with the depletion of groundwater resources and the exploitation process will therefore cease. However, if exploitation is stopped completely to allow groundwater to recover, drying and warming effects, such as increased temperature, reduced soil moisture, and reduced total runoff, would occur in the Basin within the early decades of the simulation period. The effects of exploitation will then gradually disappear, and the variables will approach the natural state and stabilize at different rates. Simulations were also conducted for cases in which exploitation either continues or ceases using future climate scenario outputs from a general circulation model. The resulting trends were almost the same as those of the simulations with constant climate forcing, despite differences in the climate data input. Therefore, a balance between slow groundwater restoration and rapid human development of the land must be achieved to maintain a sustainable water resource.

On the estimate of the Vegetation effects on the surface runoff through a plot scale rainfall simulator in Sardinia, Italy.

NASA Astrophysics Data System (ADS)

Corona, R.; Montaldo, N.; Cortis, C.; Albertson, J. D.

2012-04-01

In semi-arid regions with the Mediterranean climate of cool, wet winters and hot, dry summers, precipitation timing and amount, vegetation growth, and surface runoff are tightly intertwined. In the experimental site of Sardinia, the main source of water is surface reservoirs that are recharged by surface runoff in the rainy winter season. However, changes in climate are expected to bring both an overall decrease in winter precipitation and increased interannual variability of precipitation to this region. These changes may affect characteristics of the water-limited vegetation growth such as timing and production, and consequently change the amount of overland flow and reservoir recharge. Currently, there is little research on the combination of these effects; therefore, the goal of this research is to assess the runoff response of the land surface with varying vegetation states to ultimately predict how changes in the climate of Mediterranean watersheds may affect the needs of water resource management. A 4 m by 4 m rainfall simulator was designed, constructed, and tested as the first stage of this research. The rainfall simulator consisted of four independent lines of low-cost pressure washing nozzles operated at a pressure of 80 mbar, with the number of nozzles determining the rainfall intensity delivered to the plot. The rainfall intensity of the simulator varies from approximately 26 to 52 mm/h with a coefficient of uniformity ranging from 0.40 to 0.59. Measurements taken include surface runoff using a tipping bucket flow meter and soil moisture throughout the plot. Literature models for surface runoff predictions (Philips, Horton, Green Ampt, Soil conservation Service model, bucket model) are widely tested highlighting the typical hortonian behavior of this soil. The simulator was used to monitor changes in the surface runoff throughout the seasons (July 2010, August 2010, June 2011, July 2011, December 2011, January 2012) as the vegetation changes. Results shows the great impact of changes in vegetation cover on soil runoff processes: the increase of LAI from values of 0 to 1.5 produces a decrease of surface runoff of the 50%.

Microwave Extraction of Lunar Water for Rocket Fuel

NASA Technical Reports Server (NTRS)

Ethridge, Edwin C.; Donahue, Benjamin; Kaukler, William

2008-01-01

Nearly 50% of the lunar surface is oxygen, present as oxides in silicate rocks and soil. Methods for reduction of these oxides could liberate the oxygen. Remote sensing has provided evidence of significant quantities of hydrogen possibly indicating hundreds of millions of metric tons, MT, of water at the lunar poles. If the presence of lunar water is verified, water is likely to be the first in situ resource exploited for human exploration and for LOX-H2 rocket fuel. In-Situ lunar resources offer unique advantages for space operations. Each unit of product produced on the lunar surface represents 6 units that need not to be launched into LEO. Previous studies have indicated the economic advantage of LOX for space tugs from LEO to GEO. Use of lunar derived LOX in a reusable lunar lander would greatly reduce the LEO mass required for a given payload to the moon. And Lunar LOX transported to L2 has unique advantages for a Mars mission. Several methods exist for extraction of oxygen from the soil. But, extraction of lunar water has several significant advantages. Microwave heating of lunar permafrost has additional important advantages for water extraction. Microwaves penetrate and heat from within not just at the surface and excavation is not required. Proof of concept experiments using a moon in a bottle concept have demonstrated that microwave processing of cryogenic lunar permafrost simulant in a vacuum rapidly and efficiently extracts water by sublimation. A prototype lunar water extraction rover was built and tested for heating of simulant. Microwave power was very efficiently delivered into a simulated lunar soil. Microwave dielectric properties (complex electric permittivity and magnetic permeability) of lunar regolith simulant, JSC-1A, were measured down to cryogenic temperatures and above room temperature. The microwave penetration has been correlated with the measured dielectric properties. Since the microwave penetration depth is a function of temperature and frequency, an extraction system can be designed for water removal from different depths.

Multi-Scale Simulations of Past and Future Projections of Hydrology in Lake Tahoe Basin, California-Nevada (Invited)

NASA Astrophysics Data System (ADS)

Niswonger, R. G.; Huntington, J. L.; Dettinger, M. D.; Rajagopal, S.; Gardner, M.; Morton, C. G.; Reeves, D. M.; Pohll, G. M.

2013-12-01

Water resources in the Tahoe basin are susceptible to long-term climate change and extreme events because it is a middle-altitude, snow-dominated basin that experiences large inter-annual climate variations. Lake Tahoe provides critical water supply for its basin and downstream populations, but changes in water supply are obscured by complex climatic and hydrologic gradients across the high relief, geologically complex basin. An integrated surface and groundwater model of the Lake Tahoe basin has been developed using GSFLOW to assess the effects of climate change and extreme events on surface and groundwater resources. Key hydrologic mechanisms are identified with this model that explains recent changes in water resources of the region. Critical vulnerabilities of regional water-supplies and hazards also were explored. Maintaining a balance between (a) accurate representation of spatial features (e.g., geology, streams, and topography) and hydrologic response (i.e., groundwater, stream, lake, and wetland flows and storages), and (b) computational efficiency, is a necessity for the desired model applications. Potential climatic influences on water resources are analyzed here in simulations of long-term water-availability and flood responses to selected 100-year climate-model projections. GSFLOW is also used to simulate a scenario depicting an especially extreme storm event that was constructed from a combination of two historical atmospheric-river storm events as part of the USGS MultiHazards Demonstration Project. Historical simulated groundwater levels, streamflow, wetlands, and lake levels compare well with measured values for a 30-year historical simulation period. Results are consistent for both small and large model grid cell sizes, due to the model's ability to represent water table altitude, streams, and other hydrologic features at the sub-grid scale. Simulated hydrologic responses are affected by climate change, where less groundwater resources will be available during more frequent droughts. Simulated floods for the region indicate issues related to drainage in the developed areas around Lake Tahoe, and necessary dam releases that create downstream flood risks.

Multilevel summation method for electrostatic force evaluation.

PubMed

Hardy, David J; Wu, Zhe; Phillips, James C; Stone, John E; Skeel, Robert D; Schulten, Klaus

2015-02-10

The multilevel summation method (MSM) offers an efficient algorithm utilizing convolution for evaluating long-range forces arising in molecular dynamics simulations. Shifting the balance of computation and communication, MSM provides key advantages over the ubiquitous particle–mesh Ewald (PME) method, offering better scaling on parallel computers and permitting more modeling flexibility, with support for periodic systems as does PME but also for semiperiodic and nonperiodic systems. The version of MSM available in the simulation program NAMD is described, and its performance and accuracy are compared with the PME method. The accuracy feasible for MSM in practical applications reproduces PME results for water property calculations of density, diffusion constant, dielectric constant, surface tension, radial distribution function, and distance-dependent Kirkwood factor, even though the numerical accuracy of PME is higher than that of MSM. Excellent agreement between MSM and PME is found also for interface potentials of air–water and membrane–water interfaces, where long-range Coulombic interactions are crucial. Applications demonstrate also the suitability of MSM for systems with semiperiodic and nonperiodic boundaries. For this purpose, simulations have been performed with periodic boundaries along directions parallel to a membrane surface but not along the surface normal, yielding membrane pore formation induced by an imbalance of charge across the membrane. Using a similar semiperiodic boundary condition, ion conduction through a graphene nanopore driven by an ion gradient has been simulated. Furthermore, proteins have been simulated inside a single spherical water droplet. Finally, parallel scalability results show the ability of MSM to outperform PME when scaling a system of modest size (less than 100 K atoms) to over a thousand processors, demonstrating the suitability of MSM for large-scale parallel simulation.

Electrolytes in a nanometer slab-confinement: Ion-specific structure and solvation forces

NASA Astrophysics Data System (ADS)

Kalcher, Immanuel; Schulz, Julius C. F.; Dzubiella, Joachim

2010-10-01

We study the liquid structure and solvation forces of dense monovalent electrolytes (LiCl, NaCl, CsCl, and NaI) in a nanometer slab-confinement by explicit-water molecular dynamics (MD) simulations, implicit-water Monte Carlo (MC) simulations, and modified Poisson-Boltzmann (PB) theories. In order to consistently coarse-grain and to account for specific hydration effects in the implicit methods, realistic ion-ion and ion-surface pair potentials have been derived from infinite-dilution MD simulations. The electrolyte structure calculated from MC simulations is in good agreement with the corresponding MD simulations, thereby validating the coarse-graining approach. The agreement improves if a realistic, MD-derived dielectric constant is employed, which partially corrects for (water-mediated) many-body effects. Further analysis of the ionic structure and solvation pressure demonstrates that nonlocal extensions to PB (NPB) perform well for a wide parameter range when compared to MC simulations, whereas all local extensions mostly fail. A Barker-Henderson mapping of the ions onto a charged, asymmetric, and nonadditive binary hard-sphere mixture shows that the strength of structural correlations is strongly related to the magnitude and sign of the salt-specific nonadditivity. Furthermore, a grand canonical NPB analysis shows that the Donnan effect is dominated by steric correlations, whereas solvation forces and overcharging effects are mainly governed by ion-surface interactions. However, steric corrections to solvation forces are strongly repulsive for high concentrations and low surface charges, while overcharging can also be triggered by steric interactions in strongly correlated systems. Generally, we find that ion-surface and ion-ion correlations are strongly coupled and that coarse-grained methods should include both, the latter nonlocally and nonadditive (as given by our specific ionic diameters), when studying electrolytes in highly inhomogeneous situations.

GCM Simulation of the Large-scale North American Monsoon Including Water Vapor Tracer Diagnostics

NASA Technical Reports Server (NTRS)

Bosilovich, Michael G.; Schubert, Siegfried D.; Sud, Yogesh; Walker, Gregory K.

2002-01-01

In this study, we have applied GCM water vapor tracers (WVT) to simulate the North American water cycle. WVTs allow quantitative computation of the geographical source of water for precipitation that occurs anywhere in the model simulation. This can be used to isolate the impact that local surface evaporation has on precipitation, compared to advection and convection. A 15 year 1 deg, 1.25 deg. simulation has been performed with 11 global and 11 North American regional WVTs. Figure 1 shows the source regions of the North American WVTs. When water evaporates from one of these predefined regions, its mass is used as the source for a distinct prognostic variable in the model. This prognostic variable allows the water to be transported and removed (precipitated) from the system in an identical way that occurs to the prognostic specific humidity. Details of the model are outlined by Bosilovich and Schubert (2002) and Bosilovich (2002). Here, we present results pertaining to the onset of the simulated North American monsoon.

Climate change and northern prairie wetlands: Simulations of long-term dynamics

USGS Publications Warehouse

Poiani, Karen A.; Johnson, W. Carter; Swanson, George A.; Winter, Thomas C.

1996-01-01

A mathematical model (WETSIM 2.0) was used to simulate wetland hydrology and vegetation dynamics over a 32-yr period (1961–1992) in a North Dakota prairie wetland. A hydrology component of the model calculated changes in water storage based on precipitation, evapotranspiration, snowpack, surface runoff, and subsurface inflow. A spatially explicit vegetation component in the model calculated changes in distribution of vegetative cover and open water, depending on water depth, seasonality, and existing type of vegetation.The model reproduced four known dry periods and one extremely wet period during the three decades. One simulated dry period in the early 1980s did not actually occur. Simulated water levels compared favorably with continuous observed water levels outside the calibration period (1990–1992). Changes in vegetative cover were realistic except for years when simulated water levels were significantly different than actual levels. These generally positive results support the use of the model for exploring the effects of possible climate changes on wetland resources.

One-Water Hydrologic Flow Model (MODFLOW-OWHM)

USGS Publications Warehouse

Hanson, Randall T.; Boyce, Scott E.; Schmid, Wolfgang; Hughes, Joseph D.; Mehl, Steffen W.; Leake, Stanley A.; Maddock, Thomas; Niswonger, Richard G.

2014-01-01

The One-Water Hydrologic Flow Model (MF-OWHM) is a MODFLOW-based integrated hydrologic flow model (IHM) that is the most complete version, to date, of the MODFLOW family of hydrologic simulators needed for the analysis of a broad range of conjunctive-use issues. Conjunctive use is the combined use of groundwater and surface water. MF-OWHM allows the simulation, analysis, and management of nearly all components of human and natural water movement and use in a physically-based supply-and-demand framework. MF-OWHM is based on the Farm Process for MODFLOW-2005 (MF-FMP2) combined with Local Grid Refinement (LGR) for embedded models to allow use of the Farm Process (FMP) and Streamflow Routing (SFR) within embedded grids. MF-OWHM also includes new features such as the Surface-water Routing Process (SWR), Seawater Intrusion (SWI), and Riparian Evapotrasnpiration (RIP-ET), and new solvers such as Newton-Raphson (NWT) and nonlinear preconditioned conjugate gradient (PCGN). This IHM also includes new connectivities to expand the linkages for deformation-, flow-, and head-dependent flows. Deformation-dependent flows are simulated through the optional linkage to simulated land subsidence with a vertically deforming mesh. Flow-dependent flows now include linkages between the new SWR with SFR and FMP, as well as connectivity with embedded models for SFR and FMP through LGR. Head-dependent flows now include a modified Hydrologic Flow Barrier Package (HFB) that allows optional transient HFB capabilities, and the flow between any two layers that are adjacent along a depositional or erosional boundary or displaced along a fault. MF-OWHM represents a complete operational hydrologic model that fully links the movement and use of groundwater, surface water, and imported water for consumption by irrigated agriculture, but also of water used in urban areas and by natural vegetation. Supply and demand components of water use are analyzed under demand-driven and supply-constrained conditions. From large- to small-scale settings, MF-OWHM has the unique set of capabilities to simulate and analyze historical, present, and future conjunctive-use conditions. MF-OWHM is especially useful for the analysis of agricultural water use where few data are available for pumpage, land use, or agricultural information. The features presented in this IHM include additional linkages with SFR, SWR, Drain-Return (DRT), Multi-Node Wells (MNW1 and MNW2), and Unsaturated-Zone Flow (UZF). Thus, MF-OWHM helps to reduce the loss of water during simulation of the hydrosphere and helps to account for “all of the water everywhere and all of the time.” In addition to groundwater, surface-water, and landscape budgets, MF-OWHM provides more options for observations of land subsidence, hydraulic properties, and evapotranspiration (ET) than previous models. Detailed landscape budgets combined with output of estimates of actual evapotranspiration facilitates linkage to remotely sensed observations as input or as additional observations for parameter estimation or water-use analysis. The features of FMP have been extended to allow for temporally variable water-accounting units (farms) that can be linked to land-use models and the specification of both surface-water and groundwater allotments to facilitate sustainability analysis and connectivity to the Groundwater Management Process (GWM). An example model described in this report demonstrates the application of MF-OWHM with the addition of land subsidence and a vertically deforming mesh, delayed recharge through an unsaturated zone, rejected infiltration in a riparian area, changes in demand caused by deficiency in supply, and changes in multi-aquifer pumpage caused by constraints imposed through the Farm Process and the MNW2 Package, and changes in surface water such as runoff, streamflow, and canal flows through SFR and SWR linkages.

Integrating Water Supply Constraints into Irrigated Agricultural Simulations of California

NASA Technical Reports Server (NTRS)

Winter, Jonathan M.; Young, Charles A.; Mehta, Vishal K.; Ruane, Alex C.; Azarderakhsh, Marzieh; Davitt, Aaron; McDonald, Kyle; Haden, Van R.; Rosenzweig, Cynthia E.

2017-01-01

Simulations of irrigated croplands generally lack key interactions between water demand from plants and water supply from irrigation systems. We coupled the Water Evaluation and Planning system (WEAP) and Decision Support System for Agrotechnology Transfer (DSSAT) to link regional water supplies and management with field-level water demand and crop growth. WEAP-DSSAT was deployed and evaluated over Yolo County in California for corn, rice, and wheat. WEAP-DSSAT is able to reproduce the results of DSSAT under well-watered conditions and reasonably simulate observed mean yields, but has difficulty capturing yield interannual variability. Constraining irrigation supply to surface water alone reduces yields for all three crops during the 1987-1992 drought. Corn yields are reduced proportionally with water allocation, rice yield reductions are more binary based on sufficient water for flooding, and wheat yields are least sensitive to irrigation constraints as winter wheat is grown during the wet season.

MODFLOW-OWHM v2: The next generation of fully integrated hydrologic simulation software

NASA Astrophysics Data System (ADS)

Boyce, S. E.; Hanson, R. T.; Ferguson, I. M.; Reimann, T.; Henson, W.; Mehl, S.; Leake, S.; Maddock, T.

2016-12-01

The One-Water Hydrologic Flow Model (One-Water) is a MODFLOW-based integrated hydrologic flow model designed for the analysis of a broad range of conjunctive-use and climate-related issues. One-Water fully links the movement and use of groundwater, surface water, and imported water for consumption by agriculture and natural vegetation on the landscape, and for potable and other uses within a supply-and-demand framework. One-Water includes linkages for deformation-, flow-, and head-dependent flows; additional observation and parameter options for higher-order calibrations; and redesigned code for facilitation of self-updating models and faster simulation run times. The next version of One-Water, currently under development, will include a new surface-water operations module that simulates dynamic reservoir operations, a new sustainability analysis package that facilitates the estimation and simulation of reduced storage depletion and captured discharge, a conduit-flow process for karst aquifers and leaky pipe networks, a soil zone process that adds an enhanced infiltration process, interflow, deep percolation and soil moisture, and a new subsidence and aquifer compaction package. It will also include enhancements to local grid refinement, and additional features to facilitate easier model updates, faster execution, better error messages, and more integration/cross communication between the traditional MODFLOW packages. By retaining and tracking the water within the hydrosphere, One-Water accounts for "all of the water everywhere and all of the time." This philosophy provides more confidence in the water accounting by the scientific community and provides the public a foundation needed to address wider classes of problems. Ultimately, more complex questions are being asked about water resources, so they require a more complete answer about conjunctive-use and climate-related issues.

Prediction of optimal safe ground water yield and land subsidence in the Los Banos-Kettleman City area, California, using a calibrated numerical simulation model

NASA Astrophysics Data System (ADS)

Larson, K. J.; Başaǧaoǧlu, H.; Mariño, M. A.

2001-02-01

Land subsidence caused by the excessive use of ground water resources has traditionally caused serious and costly damage to the Los Banos-Kettleman City area of California's San Joaquin Valley. Although the arrival of surface water from the Central Valley Project has reduced subsidence in recent decades, the growing instability of surface water supplies has refocused attention on the future of land subsidence in the region. This paper uses integrated numerical ground water and land subsidence models to simulate land subsidence caused by ground water overdraft. The simulation model is calibrated using observed data from 1972 to 1998, and the responsiveness of the model to variations in subsidence parameters are analyzed through a sensitivity analysis. A probable future drought scenario is used to evaluate the effect on land subsidence of three management alternatives over the next thirty years. The model reveals that maintaining present practices virtually eliminates unrecoverable land subsidence, but may not be a sustainable alternative because of a growing urban population to the south and concern over the ecological implications of water exportation from the north. The two other proposed management alternatives reduce the dependency on surface water by increasing ground water withdrawal. Land subsidence is confined to tolerable levels in the more moderate of these proposals, while the more aggressive produces significant long-term subsidence. Finally, an optimization model is formulated to determine maximum ground water withdrawal from nine pumping sub-basins without causing irrecoverable subsidence during the forecast period. The optimization model reveals that withdrawal can be increased in certain areas on the eastern side of the study area without causing significant inelastic subsidence.

Understanding the interfacial behavior of lysozyme on Au (111) surfaces with multiscale simulations

NASA Astrophysics Data System (ADS)

Samieegohar, Mohammadreza; Ma, Heng; Sha, Feng; Jahan Sajib, Md Symon; Guerrero-García, G. Iván; Wei, Tao

2017-02-01

The understanding of the adsorption and interfacial behavior of proteins is crucial to the development of novel biosensors and biomaterials. By using bottom-up atomistic multiscale simulations, we study here the adsorption of lysozyme on Au(111) surfaces in an aqueous environment. Atomistic simulations are used to calculate the inhomogeneous polarization of the gold surface, which is induced by the protein adsorption, and by the presence of an interfacial layer of water molecules and monovalent salts. The corresponding potential of mean force between the protein and the gold surface including polarization effects is used in Langevin Dynamics simulations to study the time dependent behavior of proteins at finite concentration. These simulations display a rapid adsorption and formation of a first-layer of proteins at the interface. Proteins are initially adsorbed directly on the gold surface due to the strong protein-surface attractive interaction. A subsequent interfacial weak aggregation of proteins leading to multilayer build-up is also observed at long times.

Documentation of the Unsaturated-Zone Flow (UZF1) Package for modeling Unsaturated Flow Between the Land Surface and the Water Table with MODFLOW-2005

USGS Publications Warehouse

Niswonger, Richard G.; Prudic, David E.; Regan, R. Steven

2006-01-01

Percolation of precipitation through unsaturated zones is important for recharge of ground water. Rain and snowmelt at land surface are partitioned into different pathways including runoff, infiltration, evapotranspiration, unsaturated-zone storage, and recharge. A new package for MODFLOW-2005 called the Unsaturated-Zone Flow (UZF1) Package was developed to simulate water flow and storage in the unsaturated zone and to partition flow into evapotranspiration and recharge. The package also accounts for land surface runoff to streams and lakes. A kinematic wave approximation to Richards? equation is solved by the method of characteristics to simulate vertical unsaturated flow. The approach assumes that unsaturated flow occurs in response to gravity potential gradients only and ignores negative potential gradients; the approach further assumes uniform hydraulic properties in the unsaturated zone for each vertical column of model cells. The Brooks-Corey function is used to define the relation between unsaturated hydraulic conductivity and water content. Variables used by the UZF1 Package include initial and saturated water contents, saturated vertical hydraulic conductivity, and an exponent in the Brooks-Corey function. Residual water content is calculated internally by the UZF1 Package on the basis of the difference between saturated water content and specific yield. The UZF1 Package is a substitution for the Recharge and Evapotranspiration Packages of MODFLOW-2005. The UZF1 Package differs from the Recharge Package in that an infiltration rate is applied at land surface instead of a specified recharge rate directly to ground water. The applied infiltration rate is further limited by the saturated vertical hydraulic conductivity. The UZF1 Package differs from the Evapotranspiration Package in that evapotranspiration losses are first removed from the unsaturated zone above the evapotranspiration extinction depth, and if the demand is not met, water can be removed directly from ground water whenever the depth to ground water is less than the extinction depth. The UZF1 Package also differs from the Evapotranspiration Package in that water is discharged directly to land surface whenever the altitude of the water table exceeds land surface. Water that is discharged to land surface, as well as applied infiltration in excess of the saturated vertical hydraulic conductivity, may be routed directly as inflow to specified streams or lakes if these packages are active; otherwise, this water is removed from the model. The UZF1 Package was tested against the U.S. Geological Survey's Variably-Saturated Two-Dimensional Flow and Transport Model for a vertical unsaturated flow problem that includes evapotranspiration losses. This report also includes an example in which MODFLOW-2005 with the UZF1 Package was used to simulate a realistic surface-water/ground-water flow problem that includes time and space variable infiltration, evapotranspiration, runoff, and ground-water discharge to land surface and to streams. Another simpler problem is presented so that the user may use the input files as templates for new problems and to verify proper code installation.

Cellulose Nanofibrils and Mechanism of their Mineralization in Biomimetic Synthesis of Hydroxyapatite/Native Bacterial Cellulose Nanocomposites: Molecular Dynamics Simulations.

PubMed

Lukasheva, N V; Tolmachev, D A

2016-01-12

Molecular dynamics (MD) simulation of a nanofibril of native bacterial cellulose (BC) in solutions of mineral ions is presented. The supersaturated calcium-phosphate (CP) solution with the ionic composition of hydroxyapatite and CaCl2 solutions with the concentrations below, equal to, and above the solubility limits are simulated. The influence of solvation models (TIP3P and TIP4P-ew water models) on structural characteristics of the simulated nanofibril and on the crystal nucleation process is assessed. The structural characteristics of cellulose nanofibrils (in particular, of the surface layer) are found to be nearly independent of the solvation models used in the simulation and on the presence of ions in the solutions. It is shown that ionic clusters are formed in the solution rather than on the fibril surface. The cluster sizes are slightly different for the two water models. The effect of the ion-ion interaction parameters on the results is discussed. The main conclusion is that the activity of hydroxyl groups on the BC fibril surface is not high enough to cause adsorption of Ca(2+) ions from the solution. Therefore, the nucleation of CP crystals takes place initially in solution, and then the crystallites formed can be adsorbed on BC nanofibril surfaces.

Molecular dynamics simulations of disjoining pressure effects in ultra-thin water films on a metal surface

NASA Astrophysics Data System (ADS)

Hu, Han; Sun, Ying

2013-11-01

Disjoining pressure, the excess pressure in an ultra-thin liquid film as a result of van der Waals interactions, is important in lubrication, wetting, flow boiling, and thin film evaporation. The classic theory of disjoining pressure is developed for simple monoatomic liquids. However, real world applications often utilize water, a polar liquid, for which fundamental understanding of disjoining pressure is lacking. In the present study, molecular dynamics (MD) simulations are used to gain insights into the effect of disjoining pressure in a water thin film. Our MD models were firstly validated against Derjaguin's experiments on gold-gold interactions across a water film and then verified against disjoining pressure in an argon thin film using the Lennard-Jones potential. Next, a water thin film adsorbed on a gold surface was simulated to examine the change of vapor pressure with film thickness. The results agree well with the classic theory of disjoining pressure, which implies that the polar nature of water molecules does not play an important role. Finally, the effects of disjoining pressure on thin film evaporation in nanoporous membrane and on bubble nucleation are discussed.

HYDROLOGICAL SIMULATION PROGRAM-FORTRAN (HSPF): USERS MANUAL FOR RELEASE 8.0

EPA Science Inventory

The Hydrological Simulation Program--FORTRAN (HSPF) is a set of computer codes that can simulate the hydrologic, and associated water quality, processes on pervious and impervious land surfaces and in streams and well mixed impoundments. The manual discusses the modular structure...

Multi-Terrain Impact Testing and Simulation of a Composite Energy Absorbing Fuselage Section

NASA Technical Reports Server (NTRS)

Fasanella, Edwin L.; Jackson, Karen E.; Lyle, Karen H.; Sparks, Chad E.; Sareen, Ashish K.

2007-01-01

Comparisons of the impact performance of a 5-ft diameter crashworthy composite fuselage section were investigated for hard surface, soft soil, and water impacts. The fuselage concept, which was originally designed for impacts onto a hard surface only, consisted of a stiff upper cabin, load bearing floor, and an energy absorbing subfloor. Vertical drop tests were performed at 25-ft/s onto concrete, soft-soil, and water at NASA Langley Research Center. Comparisons of the peak acceleration values, pulse durations, and onset rates were evaluated for each test at specific locations on the fuselage. In addition to comparisons of the experimental results, dynamic finite element models were developed to simulate each impact condition. Once validated, these models can be used to evaluate the dynamic behavior of subfloor components for improved crash protection for hard surface, soft soil, and water impacts.

Multi-Terrain Impact Testing and Simulation of a Composite Energy Absorbing Fuselage Section

NASA Technical Reports Server (NTRS)

Fasanella, Edwin L.; Lyle, Karen H.; Sparks, Chad E.; Sareen, Ashish K.

2004-01-01

Comparisons of the impact performance of a 5-ft diameter crashworthy composite fuselage section were investigated for hard surface, soft soil, and water impacts. The fuselage concept, which was originally designed for impacts onto a hard surface only, consisted of a stiff upper cabin, load bearing floor, and an energy absorbing subfloor. Vertical drop tests were performed at 25-ft/s onto concrete, soft-soil, and water at NASA Langley Research Center. Comparisons of the peak acceleration values, pulse durations, and onset rates were evaluated for each test at specific locations on the fuselage. In addition to comparisons of the experimental results, dynamic finite element models were developed to simulate each impact condition. Once validated, these models can be used to evaluate the dynamic behavior of subfloor components for improved crash protection for hard surface, soft soil, and water impacts.

Hydrophobic duck feathers and their simulation on textile substrates for water repellent treatment.

PubMed

Liu, Yuyang; Chen, Xianqiong; Xin, J H

2008-12-01

Inspired by the non-wetting phenomena of duck feathers, the water repellent property of duck feathers was studied at the nanoscale. The microstructures of the duck feather were investigated by a scanning electron microscope (SEM) imaging method through a step-by-step magnifying procedure. The SEM results show that duck feathers have a multi-scale structure and that this multi-scale structure as well as the preening oil are responsible for their super hydrophobic behavior. The microstructures of the duck feather were simulated on textile substrates using the biopolymer chitosan as building blocks through a novel surface solution precipitation (SSP) method, and then the textile substrates were further modified with a silicone compound to achieve low surface energy. The resultant textiles exhibit super water repellent properties, thus providing a simple bionic way to create super hydrophobic surfaces on soft substrates using flexible material as building blocks.

Simulation of regional ground-water flow in the Upper Deschutes Basin, Oregon

USGS Publications Warehouse

Gannett, Marshall W.; Lite, Kenneth E.

2004-01-01

This report describes a numerical model that simulates regional ground-water flow in the upper Deschutes Basin of central Oregon. Ground water and surface water are intimately connected in the upper Deschutes Basin and most of the flow of the Deschutes River is supplied by ground water. Because of this connection, ground-water pumping and reduction of artificial recharge by lining leaking irrigation canals can reduce the amount of ground water discharging to streams and, consequently, streamflow. The model described in this report is intended to help water-management agencies and the public evaluate how the regional ground-water system and streamflow will respond to ground-water pumping, canal lining, drought, and other stresses. Ground-water flow is simulated in the model by the finite-difference method using MODFLOW and MODFLOWP. The finite-difference grid consists of 8 layers, 127 rows, and 87 columns. All major streams and most principal tributaries in the upper Deschutes Basin are included. Ground-water recharge from precipitation was estimated using a daily water-balance approach. Artificial recharge from leaking irrigation canals and on-farm losses was estimated from diversion and delivery records, seepage studies, and crop data. Ground-water pumpage for irrigation and public water supplies, and evapotranspiration are also included in the model. The model was calibrated to mean annual (1993-95) steady-state conditions using parameter-estimation techniques employing nonlinear regression. Fourteen hydraulic-conductivity parameters and two vertical conductance parameters were determined using nonlinear regression. Final parameter values are all within expected ranges. The general shape and slope of the simulated water-table surface and overall hydraulic-head distribution match the geometry determined from field measurements. The fitted standard deviation for hydraulic head is about 76 feet. The general magnitude and distribution of ground-water discharge to streams is also well simulated throughout the model. Ground-water discharge to streams in the area of the confluence of the Deschutes, Crooked, and Metolius Rivers is closely matched. The model was also calibrated to transient conditions from 1978 to 1997 using traditional trial-and-error methods. Climatic cycles during this period provided an excellent regional hydrologic signal for calibration. Climate-driven water-level fluctuations are simulated with reasonable accuracy over most of the model area. The timing and magnitude of simulated water-level fluctuations caused by annual pulses of recharge from precipitation match those observed reasonably well, given the limitations of the time discretization in the model. Water-level fluctuations caused by annual canal leakage are simulated very well over most of the area where such fluctuations occur. The transient model also simulates the volumetric distribution and temporal variations in ground-water discharge reasonably well. The match between simulated and measured volume of and variations in ground-water discharge is, however, somewhat dependent on geographic scale. The rates of and variations in ground-water discharge are matched best at regional scales. Example simulations were made to demonstrate the utility of the model for evaluating the effects of ground-water pumping or canal lining. Pumping simulations show that pumped water comes largely from aquifer storage when pumping begins, but as the water table stabilizes, the pumping increasingly diminishes the discharge to streams and, hence, streamflow. The time it takes for pumping to affect streamflow varies spatially depending, in general, on the location of pumping relative to the discharge areas. Canal-lining simulations show similar effects.

Modeling Fate and Transport of Rotavirus in Surface Flow by Integrating WEPP and a Pathogen Transport Model

NASA Astrophysics Data System (ADS)

Bhattarai, R.; Kalita, P. K.; Davidson, P. C.; Kuhlenschmidt, M. S.

2012-12-01

More than 3.5 million people die each year from a water related diseases in this world. Every 20 seconds, a child dies from a water-related illness. Even in a developed country like the United States, there have been at least 1870 outbreaks associated with drinking water during the period of 1920 to 2002, causing 883,806 illnesses. Most of these outbreaks are resulted due to the presence of microbial pathogens in drinking water. Rotavirus infection has been recognized as the most common cause of diarrhea in young children throughout the world. Laboratory experiments conducted at the University of Illinois have demonstrated that recovery of rotavirus has been significantly affected by climatic and soil-surface conditions like slope, soil types, and ground cover. The objective of this study is to simulate the fate and transport of Rotavirus in overland and near-surface flow using a process-based model. In order to capture the dynamics of sediment-bound pathogens, the Water Erosion Prediction Project (WEPP) is coupled with the pathogen transport model. Transport of pathogens in overland flow can be simulated mathematically by including terms for the concentration of the pathogens in the liquid phase (in suspension or free-floating) and the solid phase (adsorbed to the fine solid particles like clay and silt). Advection, adsorption, and decay processes are considered. The mass balance equations are solved using numerical technique to predict spatial and temporal changes in pathogen concentrations in two phases. Outputs from WEPP simulations (flow velocity, depth, saturated conductivity and the soil particle fraction exiting in flow) are transferred as input for the pathogen transport model. Three soil types and three different surface cover conditions have been used in the experimental investigations. Results from these conditions have been used in calibrating and validating the simulation results. Bare surface conditions have produced very good agreement between observed and predicted results; however, transport of pathogens from vegetated surface has been challenging. This paper will provide concepts of the pathogen transport model, integration with WEPP, and results obtained from the modeling framework.

Achieving sustainable ground-water management by using GIS-integrated simulation tools: the EU H2020 FREEWAT platform

NASA Astrophysics Data System (ADS)

Rossetto, Rudy; De Filippis, Giovanna; Borsi, Iacopo; Foglia, Laura; Toegl, Anja; Cannata, Massimiliano; Neumann, Jakob; Vazquez-Sune, Enric; Criollo, Rotman

2017-04-01

In order to achieve sustainable and participated ground-water management, innovative software built on the integration of numerical models within GIS software is a perfect candidate to provide a full characterization of quantitative and qualitative aspects of ground- and surface-water resources maintaining the time and spatial dimension. The EU H2020 FREEWAT project (FREE and open source software tools for WATer resource management; Rossetto et al., 2015) aims at simplifying the application of EU water-related Directives through an open-source and public-domain, GIS-integrated simulation platform for planning and management of ground- and surface-water resources. The FREEWAT platform allows to simulate the whole hydrological cycle, coupling the power of GIS geo-processing and post-processing tools in spatial data analysis with that of process-based simulation models. This results in a modeling environment where large spatial datasets can be stored, managed and visualized and where several simulation codes (mainly belonging to the USGS MODFLOW family) are integrated to simulate multiple hydrological, hydrochemical or economic processes. So far, the FREEWAT platform is a large plugin for the QGIS GIS desktop software and it integrates the following capabilities: • the AkvaGIS module allows to produce plots and statistics for the analysis and interpretation of hydrochemical and hydrogeological data; • the Observation Analysis Tool, to facilitate the import, analysis and visualization of time-series data and the use of these data to support model construction and calibration; • groundwater flow simulation in the saturated and unsaturated zones may be simulated using MODFLOW-2005 (Harbaugh, 2005); • multi-species advective-dispersive transport in the saturated zone can be simulated using MT3DMS (Zheng & Wang, 1999); the possibility to simulate viscosity- and density-dependent flows is further accomplished through SEAWAT (Langevin et al., 2007); • sustainable management of combined use of ground- and surface-water resources in rural environments is accomplished by the Farm Process module embedded in MODFLOW-OWHM (Hanson et al., 2014), which allows to dynamically integrate crop water demand and supply from ground- and surface-water; • UCODE_2014 (Poeter et al., 2014) is implemented to perform sensitivity analysis and parameter estimation to improve the model fit through an inverse, regression method based on the evaluation of an objective function. Through creating a common environment among water research/professionals, policy makers and implementers, FREEWAT aims at enhancing science and participatory approach and evidence-based decision making in water resource management, hence producing relevant outcomes for policy implementation. Acknowledgements This paper is presented within the framework of the project FREEWAT, which has received funding from the European Union's HORIZON 2020 research and innovation programme under Grant Agreement n. 642224. References Hanson, R.T., Boyce, S.E., Schmid, W., Hughes, J.D., Mehl, S.M., Leake, S.A., Maddock, T., Niswonger, R.G. One-Water Hydrologic Flow Model (MODFLOW-OWHM), U.S. Geological Survey, Techniques and Methods 6-A51, 2014 134 p. Harbaugh A.W. (2005) - MODFLOW-2005, The U.S. Geological Survey Modular Ground-Water Model - the Ground-Water Flow Process. U.S. Geological Survey, Techniques and Methods 6-A16, 253 p. Langevin C.D., Thorne D.T. Jr., Dausman A.M., Sukop M.C. & Guo Weixing (2007) - SEAWAT Version 4: A Computer Program for Simulation of Multi-Species Solute and Heat Transport. U.S. Geological Survey Techniques and Methods 6-A22, 39 pp. Poeter E.P., Hill M.C., Lu D., Tiedeman C.R. & Mehl S. (2014) - UCODE_2014, with new capabilities to define parameters unique to predictions, calculate weights using simulated values, estimate parameters with SVD, evaluate uncertainty with MCMC, and more. Integrated Groundwater Modeling Center Report Number GWMI 2014-02. Rossetto, R., Borsi, I. & Foglia, L. FREEWAT: FREE and open source software tools for WATer resource management, Rendiconti Online Società Geologica Italiana, 2015, 35, 252-255. Zheng C. & Wang P.P. (1999) - MT3DMS, A modular three-dimensional multi-species transport model for simulation of advection, dispersion and chemical reactions of contaminants in groundwater systems. U.S. Army Engineer Research and Development Center Contract Report SERDP-99-1, Vicksburg, MS, 202 pp.

Probing the chemistry, structure, and dynamics of the water-silica interface

NASA Astrophysics Data System (ADS)

Lockwood, Glenn K.

Despite its natural abundance and wide-ranging technological relevance, much remains unknown or unclear about water-silica interfaces. Computer simulation stands to bridge the gaps of knowledge left by experiment, and a recently developed Dissociative Water Potential has enabled the simulation of large amorphous silica surfaces in contact with water without having to impose a model of surface chemistry a priori. Earlier work with this model has revealed the existence of several protonated surface sites such as SiOH2 + and Si-(OH+)-Si that have yet to be extensively characterized. However, both experiment and quantum mechanical simulation have provided an increasing body of evidence that suggests these sites exist, and these sites may play key roles in some of the unexplained phenomena observed in water-silica systems. To this end, this Dissociative Water Potential has been applied to develop a comprehensive picture of the chemistry, structure, and dynamics of the water-silica interface that is unbiased by any expectation of what sites should form. The bridging OH site, Si-(OH+)-Si, does form and is characterized as a highly acidic site that occurs predominantly on strained Si-O-Si bridges near the interface. Similarly, the transient formation of SiOH2 + is observed, and this site is found to be more acidic than Si-(OH +)-Si. In addition to H3O+ that forms near the interface, all of these sites readily deprotonate and are expected to play a role in the enhanced proton conductivity experimentally observed in hydrated mesoporous silica. The reactions between water and silica are particularly relevant to the engineering of nuclear waste forms, and the role of water-silica interactions are also explored within the context of the degradation of silica-based waste forms exposed to radiation. Despite the significant simulation effort employed in glassy waste form research, no molecular models of radiation damage in silica include the effects of moisture. This deficiency is addressed, and water is found to play a significant role in accelerating the degradation of amorphous silica under irradiation. Water inhibits healing of the network and promotes the formation of voids into which more water can penetrate, giving way to new damage accumulation mechanisms not seen in any past simulations.

Inverse modeling of surface-water discharge to achieve restoration salinity performance measures in Florida Bay, Florida

USGS Publications Warehouse

Swain, E.D.; James, D.E.

2008-01-01

The use of numerical modeling to evaluate regional water-management practices involves the simulation of various alternative water-delivery scenarios, which typically are designed intuitively rather than analytically. These scenario simulations are used to analyze how specific water-management practices affect factors such as water levels, flows, and salinities. In lieu of testing a variety of scenario simulations in a trial-and-error manner, an optimization technique may be used to more precisely and directly define good water-management alternatives. A numerical model application in the coastal regions of Florida Bay and Everglades National Park (ENP), representing the surface- and ground-water hydrology for the region, is a good example of a tool used to evaluate restoration scenarios. The Southern Inland and Coastal System (SICS) model simulates this area with a two-dimensional hydrodynamic surface-water model and a three-dimensional ground-water model, linked to represent the interaction of the two systems with salinity transport. This coastal wetland environment is of great interest in restoration efforts, and the SICS model is used to analyze the effects of alternative water-management scenarios. The SICS model is run within an inverse modeling program called UCODE. In this application, UCODE adjusts the regulated inflows to ENP while SICS is run iteratively. UCODE creates parameters that define inflow within an allowable range for the SICS model based on SICS model output statistics, with the objective of matching user-defined target salinities that meet ecosystem restoration criteria. Preliminary results obtained using two different parameterization methods illustrate the ability of the model to achieve the goals of adjusting the range and reducing the variance of salinity values in the target area. The salinity variance in the primary zone of interest was reduced from an original value of 0.509 psu2 to values 0.418 psu2 and 0.342 psu2 using different methods. Simulations with one, two, and three target areas indicate that optimization is limited near model boundaries and the target location nearest the tidal boundary may not be improved. These experiments indicate that this method can be useful for designing water-delivery schemes to achieve certain water-quality objectives. Additionally, this approach avoids much of the intuitive type of experimentation with different flow schemes that has often been used to develop restoration scenarios. ?? 2007 Elsevier B.V. All rights reserved.

An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water.

PubMed

Stauffer, D; Dragneva, N; Floriano, W B; Mawhinney, R C; Fanchini, G; French, S; Rubel, O

2014-07-28

Graphene Oxide (GO) has been shown to exhibit properties that are useful in applications such as biomedical imaging, biological sensors, and drug delivery. The binding properties of biomolecules at the surface of GO can provide insight into the potential biocompatibility of GO. Here we assess the intrinsic affinity of amino acids to GO by simulating their adsorption onto a GO surface. The simulation is done using Amber03 force-field molecular dynamics in explicit water. The emphasis is placed on developing an atomic charge model for GO. The adsorption energies are computed using atomic charges obtained from an ab initio electrostatic potential based method. The charges reported here are suitable for simulating peptide adsorption to GO.

Effects of water plasma immersion ion implantation on surface electrochemical behavior of NiTi shape memory alloys in simulated body fluids

NASA Astrophysics Data System (ADS)

Liu, X. M.; Wu, S. L.; Chu, Paul K.; Chung, C. Y.; Chu, C. L.; Yeung, K. W. K.; Lu, W. W.; Cheung, K. M. C.; Luk, K. D. K.

2007-01-01

Water plasma immersion ion implantation (PIII) was conducted on orthopedic NiTi shape memory alloy to enhance the surface electrochemical characteristics. The surface composition of the NiTi alloy before and after H 2O-PIII was determined by X-ray photoelectron spectroscopy (XPS) and atomic force microscopy (AFM) was utilized to determine the roughness and morphology of the NiTi samples. Potentiodynamic polarization tests and electrochemical impedance spectroscopy (EIS) were carried out to investigate the surface electrochemical behavior of the control and H 2O-PIII NiTi samples in simulated body fluids (SBF) at 37 °C as well as the mechanism. The H 2O-PIII NiTi sample showed a higher breakdown potential ( Eb) than the control sample. Based on the AFM results, two different physical models with related equivalent electrical circuits were obtained to fit the EIS data and explain the surface electrochemical behavior of NiTi in SBF. The simulation results demonstrate that the higher resistance of the oxide layer produced by H 2O-PIII is primarily responsible for the improvement in the surface corrosion resistance.

Coupling surface water (Delft3D) to groundwater (MODFLOW) in the Bay-Delta community model: the effect of major abstractions in the Delta

NASA Astrophysics Data System (ADS)

Hendriks, D.; Ball, S. M.; Van der Wegen, M.; Verkaik, J.; van Dam, A.

2016-12-01

We present a coupled groundwater-surface water model for the San Francisco Bay and Sacramento Valley that consists of a combination of a spatially-distributed groundwater model (Modflow) based on the USGS Central Valley model(1) and the Flexible Mesh (FM) surface water model of the Bay Area(2). With this coupled groundwater-surface water model, we assessed effects of climate, surface water abstractions and groundwater pumping on surface water and groundwater levels, groundwater-surface water interaction and infiltration/seepage fluxes. Results show that the effect of climate (high flow and low flow) on surface water and groundwater is significant and most prominent in upstream areas. The surface water abstractions cause significant local surface water levels decrease (over 2 m), which may cause inflow of bay water during low flow periods, resulting in salinization of surface water in more upstream areas. Groundwater level drawdown due to surface water withdrawal is moderate and limited to the area of the withdrawals. The groundwater pumping causes large groundwater level drawdowns (up to 0.8 m) and significant changes in seepage/infiltration fluxes in the model. However, the effect on groundwater-surface water exchange is relatively small. The presented model instrument gives a sound first impression of the effects of climate and water abstraction on both surface water and groundwater. The combination of Modflow and Flexible Mesh has potential for modelling of groundwater-surface water exchange in deltaic areas, also in other parts of the world. However, various improvements need to be made in order to make the simulation results useful in practice. In addition, a water quality aspect could be added to assess salinization processes as well as groundwater-surface water aspects of water and soil pollution. (1) http://ca.water.usgs.gov/projects/central-valley/central-valley-hydrologic-model.html (2) www.d3d-baydelta.org

Simulation of Soil Frost and Thaw Fronts Dynamics with Community Land Model 4.5

NASA Astrophysics Data System (ADS)

Gao, J.; Xie, Z.

2016-12-01

Freeze-thaw processes in soils, including changes in frost and thaw fronts (FTFs) , are important physical processes. The movement of FTFs affects soil water and thermal characteristics, as well as energy and water exchanges between land surface and the atmosphere, and then the land surface hydrothermal process. In this study, a two-directional freeze and thaw algorithm for simulating FTFs is incorporated into the community land surface model CLM4.5, which is called CLM4.5-FTF. The simulated FTFs depth and soil temperature of CLM4.5-FTF compared well with the observed data both in D66 station (permafrost) and Hulugou station (seasonally frozen soil). Because the soil temperature profile within a soil layer can be estimated according to the position of FTFs, CLM4.5 performed better in soil temperature simulation. Permafrost and seasonally frozen ground conditions in China from 1980 to 2010 were simulated using the CLM4.5-FTF. Numerical experiments show that the spatial distribution of simulated maximum frost depth by CLM4.5-FTF has seasonal variation obviously. Significant positive active-layer depth trends for permafrost regions and negative maximum freezing depth trends for seasonal frozen soil regions are simulated in response to positive air temperature trends except west of Black Sea.

Behavioural response in subterranean and semi-aquatic invertebrates following experimental simulation of pre-seismic changes

NASA Astrophysics Data System (ADS)

Conlan, Hilary; Grant, Rachel

2013-04-01

When tectonic stresses build up in the Earth's crust, highly mobile electronic charge carriers are activated which cause a range of follow-on reactions when they arrive at the Earth's surface, primarily air ionization and at the rock-water interface oxidation of water to hydrogen peroxide. Anecdotal reports of many earthworms appearing at the ground surface and behavioural changes in toads before earthquakes suggests that these animals may be reacting to environmental changes. This paper reports the results of experimental work, with subterranean and semi-aquatic invertebrates, simulating these pre-earthquake changes.

A decontamination study of simulated chemical and biological agents

NASA Astrophysics Data System (ADS)

Uhm, Han S.; Lee, Han Y.; Hong, Yong C.; Shin, Dong H.; Park, Yun H.; Hong, Yi F.; Lee, Chong K.

2007-07-01

A comprehensive decontamination scheme of the chemical and biological agents, including airborne agents and surface contaminating agents, is presented. When a chemical and biological attack occurs, it is critical to decontaminate facilities or equipments to an acceptable level in a very short time. The plasma flame presented here may provide a rapid and effective elimination of toxic substances in the interior air in isolated spaces. As an example, a reaction chamber, with the dimensions of a 22cm diameter and 30cm length, purifies air with an airflow rate of 5000l/min contaminated with toluene, the simulated chemical agent, and soot from a diesel engine, the simulated aerosol for biological agents. Although the airborne agents in an isolated space are eliminated to an acceptable level by the plasma flame, the decontamination of the chemical and biological agents cannot be completed without cleaning surfaces of the facilities. A simulated sterilization study of micro-organisms was carried out using the electrolyzed ozone water. The electrolyzed ozone water very effectively kills endospores of Bacillus atrophaeus (ATCC 9372) within 3min. The electrolyzed ozone water also kills the vegetative micro-organisms, fungi, and virus. The electrolyzed ozone water, after the decontamination process, disintegrates into ordinary water and oxygen without any trace of harmful materials to the environment.

Discharge Estimation in Ungauged Basins Through Variational Data Assimilation: The Potential of the SWOT Mission

NASA Astrophysics Data System (ADS)

Oubanas, H.; Gejadze, I.; Malaterre, P.-O.; Durand, M.; Wei, R.; Frasson, R. P. M.; Domeneghetti, A.

2018-03-01

Space-borne instruments can measure river water surface elevation, slope, and width. Remote sensing of river discharge in ungauged basins is far more challenging, however. This work investigates the estimation of river discharge from simulated observations of the forthcoming Surface Water and Ocean Topography (SWOT) satellite mission using a variant of the classical variational data assimilation method "4D-Var." The variational assimilation scheme simultaneously estimates discharge, river bathymetry, and bed roughness in the context of a 1.5 D full Saint-Venant hydraulic model. Algorithms and procedures are developed to apply the method to fully ungauged basins. The method was tested on the Po and Sacramento Rivers. The SWOT hydrology simulator was used to produce synthetic SWOT observations at each overpass time by simulating the interaction of SWOT radar measurements with the river water surface and nearby land surface topography at a scale of approximately 1 m, thus accounting for layover, thermal noise, and other effects. SWOT data products were synthesized by vectorizing the simulated radar returns, leading to height and width estimates at 200 m increments along the river centerlines. The ingestion of simulated SWOT data generally led to local improvements on prior bathymetry and roughness estimates which allowed the prediction of river discharge at the overpass times with relative root mean squared errors of 12.1% and 11.2% for the Po and Sacramento Rivers, respectively. Nevertheless, equifinality issues that arise from the simultaneous estimation of bed elevation and roughness may prevent their use for different applications, other than discharge estimation through the presented framework.

Sensitivity of potential evapotranspiration and simulated flow to varying meteorological inputs, Salt Creek watershed, DuPage County, Illinois

USGS Publications Warehouse

Whitbeck, David E.

2006-01-01

The Lamoreux Potential Evapotranspiration (LXPET) Program computes potential evapotranspiration (PET) using inputs from four different meteorological sources: temperature, dewpoint, wind speed, and solar radiation. PET and the same four meteorological inputs are used with precipitation data in the Hydrological Simulation Program-Fortran (HSPF) to simulate streamflow in the Salt Creek watershed, DuPage County, Illinois. Streamflows from HSPF are routed with the Full Equations (FEQ) model to determine water-surface elevations. Consequently, variations in meteorological inputs have potential to propagate through many calculations. Sensitivity of PET to variation was simulated by increasing the meteorological input values by 20, 40, and 60 percent and evaluating the change in the calculated PET. Increases in temperatures produced the greatest percent changes, followed by increases in solar radiation, dewpoint, and then wind speed. Additional sensitivity of PET was considered for shifts in input temperatures and dewpoints by absolute differences of ?10, ?20, and ?30 degrees Fahrenheit (degF). Again, changes in input temperatures produced the greatest differences in PET. Sensitivity of streamflow simulated by HSPF was evaluated for 20-percent increases in meteorological inputs. These simulations showed that increases in temperature produced the greatest change in flow. Finally, peak water-surface elevations for nine storm events were compared among unmodified meteorological inputs and inputs with values predicted 6, 24, and 48 hours preceding the simulated peak. Results of this study can be applied to determine how errors specific to a hydrologic system will affect computations of system streamflow and water-surface elevations.

Water interactions with condensed organic phases: a combined experimental and theoretical study of molecular-level processes

NASA Astrophysics Data System (ADS)

Johansson, Sofia M.; Kong, Xiangrui; Thomson, Erik S.; Papagiannakopoulos, Panos; Pettersson, Jan B. C.; Lovrić, Josip; Toubin, Céline

2016-04-01

Water uptake on aerosol particles modifies their chemistry and microphysics with important implications for air quality and climate. A large fraction of the atmospheric aerosol consists of organic aerosol particles or inorganic particles with condensed organic components. Here, we combine laboratory studies using the environmental molecular beam (EMB) method1 with molecular dynamics (MD) simulations to characterize water interactions with organic surfaces in detail. The over-arching aim is to characterize the mechanisms that govern water uptake, in order to guide the development of physics-based models to be used in atmospheric modelling. The EMB method enables molecular level studies of interactions between gases and volatile surfaces at near ambient pressure,1 and the technique may provide information about collision dynamics, surface and bulk accommodation, desorption and diffusion kinetics. Molecular dynamics simulations provide complementary information about the collision dynamics and initial interactions between gas molecules and the condensed phase. Here, we focus on water interactions with condensed alcohol phases that serve as highly simplified proxies for systems in the environment. Gas-surface collisions are in general found to be highly inelastic and result in efficient surface accommodation of water molecules. As a consequence, surface accommodation of water can be safely assumed to be close to unity under typical ambient conditions. Bulk accommodation is inefficient on solid alcohol and the condensed materials appear to produce hydrophobic surface structures, with limited opportunities for adsorbed water to form hydrogen bonds with surface molecules. Accommodation is significantly more efficient on the dynamic liquid alcohol surfaces. The results for n-butanol (BuOH) are particularly intriguing where substantial changes in water accommodation taking place over a 10 K interval below and above the BuOH melting point.2 The governing mechanisms for the observed water accommodation are discussed based on the combined EMB and MD results. The studies illustrate that the detailed surface properties of the condensed organic phase may substantially modify water uptake, with potential implications for the properties and action of aerosols and clouds in the Earth system. References: 1. X.R. Kong, E. S. Thomson, P. Papagiannakopoulos, S.M. Johansson, and J.B.C. Pettersson, Water Accommodation on Ice and Organic Surfaces: Insights from Environmental Molecular Beam Experiments. J. Phys. Chem. B 118 (2014) 13378-13386. 2. P. Papagiannakopoulos, X. Kong, E. S. Thomson, N. Marković, and J. B. C. Pettersson, Surface Transformations and Water Uptake on Liquid and Solid Butanol near the Melting Temperature. J. Phys. Chem. C 117 (2013) 6678-6685.

Effective use of integrated hydrological models in basin-scale water resources management: surrogate modeling approaches

NASA Astrophysics Data System (ADS)

Zheng, Y.; Wu, B.; Wu, X.

2015-12-01

Integrated hydrological models (IHMs) consider surface water and subsurface water as a unified system, and have been widely adopted in basin-scale water resources studies. However, due to IHMs' mathematical complexity and high computational cost, it is difficult to implement them in an iterative model evaluation process (e.g., Monte Carlo Simulation, simulation-optimization analysis, etc.), which diminishes their applicability for supporting decision-making in real-world situations. Our studies investigated how to effectively use complex IHMs to address real-world water issues via surrogate modeling. Three surrogate modeling approaches were considered, including 1) DYCORS (DYnamic COordinate search using Response Surface models), a well-established response surface-based optimization algorithm; 2) SOIM (Surrogate-based Optimization for Integrated surface water-groundwater Modeling), a response surface-based optimization algorithm that we developed specifically for IHMs; and 3) Probabilistic Collocation Method (PCM), a stochastic response surface approach. Our investigation was based on a modeling case study in the Heihe River Basin (HRB), China's second largest endorheic river basin. The GSFLOW (Coupled Ground-Water and Surface-Water Flow Model) model was employed. Two decision problems were discussed. One is to optimize, both in time and in space, the conjunctive use of surface water and groundwater for agricultural irrigation in the middle HRB region; and the other is to cost-effectively collect hydrological data based on a data-worth evaluation. Overall, our study results highlight the value of incorporating an IHM in making decisions of water resources management and hydrological data collection. An IHM like GSFLOW can provide great flexibility to formulating proper objective functions and constraints for various optimization problems. On the other hand, it has been demonstrated that surrogate modeling approaches can pave the path for such incorporation in real-world situations, since they can dramatically reduce the computational cost of using IHMs in an iterative model evaluation process. In addition, our studies generated insights into the human-nature water conflicts in the specific study area and suggested potential solutions to address them.

Improving surface-subsurface water budgeting using high resolution satellite imagery applied on a brownfield.

PubMed

Dujardin, J; Batelaan, O; Canters, F; Boel, S; Anibas, C; Bronders, J

2011-01-15

The estimation of surface-subsurface water interactions is complex and highly variable in space and time. It is even more complex when it has to be estimated in urban areas, because of the complex patterns of the land-cover in these areas. In this research a modeling approach with integrated remote sensing analysis has been developed for estimating water fluxes in urban environments. The methodology was developed with the aim to simulate fluxes of contaminants from polluted sites. Groundwater pollution in urban environments is linked to patterns of land use and hence it is essential to characterize the land cover in a detail. An object-oriented classification approach applied on high-resolution satellite data has been adopted. To assign the image objects to one of the land-cover classes a multiple layer perceptron approach was adopted (Kappa of 0.86). Groundwater recharge has been simulated using the spatially distributed WetSpass model and the subsurface water flow using MODFLOW in order to identify and budget water fluxes. The developed methodology is applied to a brownfield case site in Vilvoorde, Brussels (Belgium). The obtained land use map has a strong impact on the groundwater recharge, resulting in a high spatial variability. Simulated groundwater fluxes from brownfield to the receiving River Zenne were independently verified by measurements and simulation of groundwater-surface water interaction based on thermal gradients in the river bed. It is concluded that in order to better quantify total fluxes of contaminants from brownfields in the groundwater, remote sensing imagery can be operationally integrated in a modeling procedure. Copyright © 2010 Elsevier B.V. All rights reserved.

Water adsorption on surface-modified cellulose nanocrystals

NASA Astrophysics Data System (ADS)

Wei, Zonghui; Sinko, Robert; Keten, Sinan; Luijten, Erik

Cellulose nanocrystals (CNCs) have attracted much attention as a filler phase for polymer nanocomposites due to their impressive mechanical properties, low cost, and environmental sustainability. Despite their promise for this application, there are still numerous obstacles that prevent optimal performance of CNC-polymer nanocomposites, such as poor filler dispersion and high levels of water absorption. One way to mitigate these negative effects is to modify CNC surfaces. Computational approaches can be utilized to obtain direct insight into the properties of modified CNC surfaces and probe the interactions of CNCs with other materials to facilitate the experimental design of nanocomposites. We use atomistic grand-canonical Monte Carlo simulations to study how surface modification of ion-exchanged sulfated cellulose nanocrystals (Na-CNCs) impacts water adsorption. We find that methyl(triphenyl)phosphonium-exchanged CNCs adsorb less water than Na-CNCs at the same relative humidity, supporting recent experimental dynamic vapor sorption measurements. By characterizing the distribution and configuration of water molecules near the modified CNC surfaces we determine how surface modifications disrupt CNC-water interactions.

Dynamics of confined water reconstructed from inelastic x-ray scattering measurements of bulk response functions

NASA Astrophysics Data System (ADS)

Coridan, Robert H.; Schmidt, Nathan W.; Lai, Ghee Hwee; Abbamonte, Peter; Wong, Gerard C. L.

2012-03-01

Nanoconfined water and surface-structured water impacts a broad range of fields. For water confined between hydrophilic surfaces, measurements and simulations have shown conflicting results ranging from “liquidlike” to “solidlike” behavior, from bulklike water viscosity to viscosity orders of magnitude higher. Here, we investigate how a homogeneous fluid behaves under nanoconfinement using its bulk response function: The Green's function of water extracted from a library of S(q,ω) inelastic x-ray scattering data is used to make femtosecond movies of nanoconfined water. Between two confining surfaces, the structure undergoes drastic changes as a function of surface separation. For surface separations of ≈9 Å, although the surface-associated hydration layers are highly deformed, they are separated by a layer of bulklike water. For separations of ≈6 Å, the two surface-associated hydration layers are forced to reconstruct into a single layer that modulates between localized “frozen’ and delocalized “melted” structures due to interference of density fields. These results potentially reconcile recent conflicting experiments. Importantly, we find a different delocalized wetting regime for nanoconfined water between surfaces with high spatial frequency charge densities, where water is organized into delocalized hydration layers instead of localized hydration shells, and are strongly resistant to `freezing' down to molecular distances (<6 Å).

Modelling wetland-groundwater interactions in the boreal Kälväsvaara esker, Northern Finland

NASA Astrophysics Data System (ADS)

Jaros, Anna; Rossi, Pekka; Ronkanen, Anna-Kaisa; Kløve, Bjørn

2016-04-01

Many types of boreal peatland ecosystems such as alkaline fens, aapa mires and Fennoscandia spring fens rely on the presence of groundwater. In these ecosystems groundwater creates unique conditions for flora and fauna by providing water, nutrients and constant water temperature enriching local biodiversity. The groundwater-peatland interactions and their dynamics are not, however, in many cases fully understood and their measurement and quantification is difficult due to highly heterogeneous structure of peatlands and large spatial extend of these ecosystems. Understanding of these interactions and their changes due to anthropogenic impact on groundwater resources would benefit the protection of the groundwater dependent peatlands. The groundwater-peatland interactions were investigated using the fully-integrated physically-based groundwater-surface water code HydroGeoSphere in a case study of the Kälväsvaara esker aquifer, Northern Finland. The Kälväsvaara is a geologically complex esker and it is surrounded by vast aapa mire system including alkaline and springs fens. In addition, numerous small springs occur in the discharge zone of the esker. In order to quantify groundwater-peatland interactions a simple steady-state model was built and results were evaluated using expected trends and field measurements. The employed model reproduced relatively well spatially distributed hydrological variables such as soil water content, water depths and groundwater-surface water exchange fluxes within the wetland and esker areas. The wetlands emerged in simulations as a result of geological and topographical conditions. They could be identified by high saturation levels at ground surface and by presence of shallow ponded water over some areas. The model outputs exhibited also strong surface water-groundwater interactions in some parts of the aapa system. These areas were noted to be regions of substantial diffusive groundwater discharge by the earlier studies. In contrast, the simulations were not able to capture small scale point groundwater discharge i.e. springs. This reflects that modelling small scale groundwater input to wetland ecosystems can be challenging without detailed information on the aquifer and wetland geology. Overall, the good consistency between simulations and observations demonstrated that wetland-groundwater interactions can be studied using fully-integrated physically-based groundwater-surface water models.

Surface signature of Mediterranean water eddies in a long-term high-resolution simulation

NASA Astrophysics Data System (ADS)

Ciani, D.; Carton, X.; Barbosa Aguiar, A. C.; Peliz, A.; Bashmachnikov, I.; Ienna, F.; Chapron, B.; Santoleri, R.

2017-12-01

We study the surface signatures of Mediterranean water eddies (Meddies) in the context of a regional, primitive equations model simulation (using the Regional Oceanic Modeling System, ROMS). This model simulation was previously performed to study the mean characteristics and pathways of Meddies during their evolution in the Atlantic Ocean. The advantage of our approach is to take into account different physical mechanisms acting on the evolution of Meddies and their surface signature, having full information on the 3D distribution of all physical variables of interest. The evolution of around 90 long-lived Meddies (whose lifetimes exceeded one year) was investigated. In particular, their surface signature was determined in sea-surface height, temperature and salinity. The Meddy-induced anomalies were studied as a function of the Meddy structure and of the oceanic background. We show that the Meddies can generate positive anomalies in the elevation of the oceanic free-surface and that these anomalies are principally related to the Meddies potential vorticity structure at depth (around 1000 m below the sea-surface). On the contrary, the Meddies thermohaline surface signatures proved to be mostly dominated by local surface conditions and little correlated to the Meddy structure at depth. This work essentially points out that satellite altimetry is the most suitable approach to track subsurface vortices from observations of the sea-surface.

Conceptualization of Karstic Aquifer with Multiple Outlets Using a Dual Porosity Model.

PubMed

Hosseini, Seiyed Mossa; Ataie-Ashtiani, Behzad

2017-07-01

In this study, two conceptual models, the classic reservoir (CR) model and exchange reservoirs model embedded by dual porosity approach (DPR) are developed for simulation of karst aquifer functioning drained by multiple outlets. The performances of two developed models are demonstrated at a less developed karstic aquifer with three spring outlets located in Zagros Mountain in the south-west of Iran using 22-years of daily data. During the surface recharge, a production function based on water mass balance is implemented for computing the time series of surface recharge to the karst formations. The efficiency of both models has been assessed for simulation of daily spring discharge during the recession and also surface recharge periods. Results indicate that both CR and DPR models are capable of simulating the ordinates of spring hydrographs which drainage less developed karstic aquifer. However, the goodness of fit criteria indicates outperformance of DPR model for simulation of total hydrograph ordinates. In addition, the DPR model is capable of quantifying hydraulic properties of two hydrologically connected overlapping continua conduits network and fissure matrix which lays important foundations for the mining operation and water resource management whereas homogeneous model representations of the karstic subsurface (e.g., the CR) do not work accurately in the karstic environment. © 2017, National Ground Water Association.

Simulating Exposure Concentrations of Engineered Nanomaterials in Surface Water Systems: Release of WASP8

NASA Astrophysics Data System (ADS)

Knightes, C. D.; Bouchard, D.; Zepp, R. G.; Henderson, W. M.; Han, Y.; Hsieh, H. S.; Avant, B. K.; Acrey, B.; Spear, J.

2017-12-01

The unique properties of engineered nanomaterials led to their increased production and potential release into the environment. Currently available environmental fate models developed for traditional contaminants are limited in their ability to simulate nanomaterials' environmental behavior. This is due to an incomplete understanding and representation of the processes governing nanomaterial distribution in the environment and by scarce empirical data quantifying the interaction of nanomaterials with environmental surfaces. The well-known Water Quality Analysis Simulation Program (WASP) was updated to incorporate nanomaterial-specific processes, specifically hetero-aggregation with particulate matter. In parallel with this effort, laboratory studies were used to quantify parameter values parameters necessary for governing processes in surface waters. This presentation will discuss the recent developments in the new architecture for WASP8 and the newly constructed Advanced Toxicant Module. The module includes advanced algorithms for increased numbers of state variables: chemicals, solids, dissolved organic matter, pathogens, temperature, and salinity. This presentation will focus specifically on the incorporation of nanomaterials, with the applications of the fate and transport of hypothetical releases of Multi-Walled Carbon Nanotubes (MWCNT) and Graphene Oxide (GO) into the headwaters of a southeastern US coastal plains river. While this presentation focuses on nanomaterials, the advanced toxicant module can also simulate metals and organic contaminants.

Contact and Impact Dynamic Modeling Capabilities of LS-DYNA for Fluid-Structure Interaction Problems

DTIC Science & Technology

2010-12-02

rigid sphere in a vertical water entry,” Applied Ocean Research, 13(1), pp. 43-48. Monaghan, J.J., 1994. “ Simulating free surface flows with SPH ...The kinematic free surface condition was used to determine the intersection between the free surface and the body in the outer flow domain...and the results were compared with analytical and numerical predictions. The predictive capability of ALE and SPH features of LS-DYNA for simulation

Simulation of Ground-Water Flow and Effects of Ground-Water Irrigation on Base Flow in the Elkhorn and Loup River Basins, Nebraska

USGS Publications Warehouse

Peterson, Steven M.; Stanton, Jennifer S.; Saunders, Amanda T.; Bradley, Jesse R.

2008-01-01

Irrigated agriculture is vital to the livelihood of communities in the Elkhorn and Loup River Basins in Nebraska, and ground water is used to irrigate most of the cropland. Concerns about the sustainability of ground-water and surface-water resources have prompted State and regional agencies to evaluate the cumulative effects of ground-water irrigation in this area. To facilitate understanding of the effects of ground-water irrigation, a numerical computer model was developed to simulate ground-water flow and assess the effects of ground-water irrigation (including ground-water withdrawals, hereinafter referred to as pumpage, and enhanced recharge) on stream base flow. The study area covers approximately 30,800 square miles, and includes the Elkhorn River Basin upstream from Norfolk, Nebraska, and the Loup River Basin upstream from Columbus, Nebraska. The water-table aquifer consists of Quaternary-age sands and gravels and Tertiary-age silts, sands, and gravels. The simulation was constructed using one layer with 2-mile by 2-mile cell size. Simulations were constructed to represent the ground-water system before 1940 and from 1940 through 2005, and to simulate hypothetical conditions from 2006 through 2045 or 2055. The first simulation represents steady-state conditions of the system before anthropogenic effects, and then simulates the effects of early surface-water development activities and recharge of water leaking from canals during 1895 to 1940. The first simulation ends at 1940 because before that time, very little pumpage for irrigation occurred, but after that time it became increasingly commonplace. The pre-1940 simulation was calibrated against measured water levels and estimated long-term base flow, and the 1940 through 2005 simulation was calibrated against measured water-level changes and estimated long-term base flow. The calibrated 1940 through 2005 simulation was used as the basis for analyzing hypothetical scenarios to evaluate the effects of ground-water irrigation on stream base flow for 1940 through 2005 and for 2006 through 2045. Simulated base flows were compared for scenarios that alternately did or did not include a representation of the effects of ground-water irrigation. The difference between simulated base flows for the two scenarios represents the predicted effects of ground-water irrigation on base flow. Comparison of base flows between simulations with ground-water irrigation and no ground-water irrigation indicated that ground-water irrigation has cumulatively reduced streamflows from 1940 through 2005 by 888,000 acre-feet in the Elkhorn River Basin and by 2,273,000 acre-feet in the Loup River Basin. Generally, predicted cumulative effects of ground-water irrigation on base flow were 5 to 10 times larger from 2006 through 2045 than from 1940 through 2005, and were 7,678,000 acre-feet for the Elkhorn River Basin and 14,784,000 acre-feet for the Loup River Basin. The calibrated simulation also was used to estimate base-flow depletion as a percentage of pumping volumes for a 50-year future time period, because base-flow depletion percentages are used to guide the placement of management boundaries in Nebraska. Mapped results of the base-flow depletion analysis conducted for most of the interior of the study area indicated that pumpage of one additional theoretical well simulated for a future 50-year period generally would result in more than 80 percent depletion when it was located close to the stream, except in areas where depletion was partly offset by reduced ground-water discharge to evapotranspiration in wetland areas. In many areas, depletion for the 50-year future period composed greater than 10 percent of the pumped water volume for theoretical wells placed less than 7 or 8 miles from the stream, though considerable variations existed because of the heterogeneity of the natural system represented in the simulation. For a few streams, predicted future simulated base flows dec

Removal of biofilms by impinging water droplets

NASA Astrophysics Data System (ADS)

Cense, A. W.; van Dongen, M. E. H.; Gottenbos, B.; Nuijs, A. M.; Shulepov, S. Y.

2006-12-01

The process of impinging water droplets on Streptococcus mutans biofilms was studied experimentally and numerically. Droplets were experimentally produced by natural breakup of a cylindrical liquid jet. Droplet diameter and velocity were varied between 20 and 200 μm and between 20 and 100 m/s, respectively. The resulting erosion process of the biofilm was determined experimentally with high-speed recording techniques and a quantitative relationship between the removal rate, droplet size, and velocity was determined. The shear stress and the pressure on the surface during droplet impact were determined by numerical simulations, and a qualitative agreement between the experiment and the simulation was obtained. Furthermore, it was shown that the stresses on the surface are strongly reduced when a water film is present.

Testing a full‐range soil‐water retention function in modeling water potential and temperature

USGS Publications Warehouse

Andraski, Brian J.; Jacobson, Elizabeth A.

2000-01-01

Recent work has emphasized development of full‐range water‐retention functions that are applicable under both wet and dry soil conditions, but evaluation of such functions in numerical modeling has been limited. Here we show that simulations using the Rossi‐Nimmo (RN) full‐range function compared favorably with those using the common Brooks‐Corey function and that the RN function can improve prediction of water potentials in near‐surface soil, particularly under dry conditions. Simulations using the RN function also improved prediction of temperatures throughout the soil profile. Such improvements could be important for calculations of liquid and vapor flow in near‐surface soils and in deep unsaturated zones of arid and semiarid regions.

Mechanism of photocatalytic water oxidation on small TiO 2 nanoparticles

DOE PAGES

Muuronen, Mikko; Parker, Shane M.; Berardo, Enrico; ...

2016-12-07

Here, we present the first unconstrained nonadiabatic molecular dynamics (NAMD) simulations of photocatalytic water oxidation by small hydrated TiO 2 nanoparticles using Tully surface hopping and time-dependent density functional theory. The results indicate that ultrafast electron–proton transfer from physisorbed water to the photohole initiates the photo-oxidation on the S 1 potential energy surface. The new mechanism readily explains the observation of mobile hydroxyl radicals in recent experiments. Two key driving forces for the photo-oxidation reaction are identified: localization of the electron–hole pair and stabilization of the photohole by hydrogen bonding interaction. Our findings illustrate the scope of recent advances inmore » NAMD methods and emphasize the importance of explicit simulation of electronic excitations.« less

Thermodynamics of surface defects at the aspirin/water interface

NASA Astrophysics Data System (ADS)

Schneider, Julian; Zheng, Chen; Reuter, Karsten

2014-09-01

We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics simulations. To this end, we adopt and modify existing approaches to calculate binding free energies of biological ligand/receptor complexes to be applicable to common surface defects, such as step edges and kink sites. We obtain statistically accurate and reliable free energy values for the aspirin/water interface, which can be applied to estimate the distribution of defects using well-established thermodynamic relations. As a show case we calculate the free energy upon dissolving molecules from kink sites at the interface. This free energy can be related to the solubility concentration and we obtain solubility values in excellent agreement with experimental results.

Simulation of Space-borne Radar Observation from High Resolution Cloud Model - for GPM Dual frequency Precipitation Radar -

NASA Astrophysics Data System (ADS)

Kim, H.; Meneghini, R.; Jones, J.; Liao, L.

2011-12-01

A comprehensive space-borne radar simulator has been developed to support active microwave sensor satellite missions. The two major objectives of this study are: 1) to develop a radar simulator optimized for the Dual-frequency Precipitation Radar (KuPR and KaPR) on the Global Precipitation Measurement Mission satellite (GPM-DPR) and 2) to generate the synthetic test datasets for DPR algorithm development. This simulator consists of two modules: a DPR scanning configuration module and a forward module that generates atmospheric and surface radar observations. To generate realistic DPR test data, the scanning configuration module specifies the technical characteristics of DPR sensor and emulates the scanning geometry of the DPR with a inner swath of about 120 km, which contains matched-beam data from both frequencies, and an outer swath from 120 to 245 km over which only Ku-band data will be acquired. The second module is a forward model used to compute radar observables (reflectivity, attenuation and polarimetric variables) from input model variables including temperature, pressure and water content (rain water, cloud water, cloud ice, snow, graupel and water vapor) over the radar resolution volume. Presently, the input data to the simulator come from the Goddard Cumulus Ensemble (GCE) and Weather Research and Forecast (WRF) models where a constant mass density is assumed for each species with a particle size distribution given by an exponential distribution with fixed intercept parameter (N0) and a slope parameter (Λ) determined from the equivalent water content. Although the model data do not presently contain mixed phase hydrometeors, the Yokoyama-Tanaka melting model is used along with the Bruggeman effective dielectric constant to replace rain and snow particles, where both are present, with mixed phase particles while preserving the snow/water fraction. For testing one of the DPR retrieval algorithms, the Surface Reference Technique (SRT), the simulator uses the normalized radar cross sections of the surface,σ0, at each frequency and incidence angle to generate the radar return power from the surface. The simulated σ0 data are modeled as realizations from jointly Gaussian random variables with means, variances and correlations obtained from measurements of σ0 from the JPL APR2 (2nd generation Airborne Precipitation Radar) data, which operates at approximately the same frequencies as the DPR. We will discuss the general capabilities of the radar simulator, present some sample results and show how they can be used to assess the performance of the radar retrieval algorithms proposed for the Dual-Frequency GPM radar. In addition, we will report on updates to the simulator using inputs from cloud models with spectral bin microphysics.

The Polar Regions and Martian Climate: Studies with a Global Climate Model

NASA Technical Reports Server (NTRS)

Wilson, R. J.; Richardson, M. I.; Smith, M. D.

2003-01-01

Much of the interest in the polar regions centers on the fact that they likely contain the best record of Martian climate change on time scales from years to eons. This expectation is based upon the observed occurrence of weathering product deposits and volatile reservoirs that are coupled to the climate. Interpretation and understanding of these records requires understanding of the mechanisms that involve the exchange of dust, water, and carbon dioxide between the surface and atmosphere, and the atmospheric redistribution of these species. We will summarize our use of the GFDL Mars general circulation model (MGCM), to exploration aspects of the interaction between the global climate and the polar regions. For example, our studies have shown that while the northern polar cap is the dominant seasonal source for water, it can act as a net annual source or sink for water, depending upon the cap temperatures and the bulk humidity of the atmosphere. This behavior regulates the annual and global average humidity of the atmosphere, as the cap acts as a sink if the atmosphere is too wet and a source if it is too dry. We will then focus our presentation on the ability of the MGCM to simulate the observed diurnal variations of surface temperature. We are particularly interested in assessing the influence of dust aerosol and water ice clouds on simulated surface temperature and the comparison with observations. Surface thermal inertia and albedo are critical boundary inputs for MGCM simulations. Thermal inertia is also of intrinsic interest as it may be related to properties of the surface such as particle size and surface character.

Information content of in situ and remotely sensed chlorophyll-a: Learning from size-structured phytoplankton model

NASA Astrophysics Data System (ADS)

Laiolo, Leonardo; Matear, Richard; Baird, Mark E.; Soja-Woźniak, Monika; Doblin, Martina A.

2018-07-01

Chlorophyll-a measurements in the form of in situ observations and satellite ocean colour products are commonly used in data assimilation to calibrate marine biogeochemical models. Here, a two size-class phytoplankton biogeochemical model, with a 0D configuration, was used to simulate the surface chlorophyll-a dynamics (simulated surface Chl-a) for cyclonic and anticyclonic eddies off East Australia. An optical model was then used to calculate the inherent optical properties from the simulation and convert them into remote-sensing reflectance (Rrs). Subsequently, Rrs was used to produce a satellite-like estimate of the simulated surface Chl-a concentrations through the MODIS OC3M algorithm (simulated OC3M Chl-a). Identical parameter optimisation experiments were performed through the assimilation of the two separate datasets (simulated surface Chl-a and simulated OC3M Chl-a), with the purpose of investigating the contrasting information content of simulated surface Chl-a and remotely-sensed data sources. The results we present are based on the analysis of the distribution of a cost function, varying four parameters of the biogeochemical model. In our idealized experiments the simulated OC3M Chl-a product is a poor proxy for the total simulated surface Chl-a concentration. Furthermore, our result show the OC3M algorithm can underestimate the simulated chlorophyll-a concentration in offshore eddies off East Australia (Case I waters), because of the weak relationship between large-sized phytoplankton and remote-sensing reflectance. Although Case I waters are usually characteristic of oligotrophic environments, with a photosynthetic community typically represented by relatively small-sized phytoplankton, mesoscale features such as eddies can generate seasonally favourable conditions for a photosynthetic community with a greater proportion of large phytoplankton cells. Furthermore, our results show that in mesoscale features such as eddies, in situ chlorophyll-a observations and the ocean colour products can carry different information related to phytoplankton sizes. Assimilating both remote-sensing reflectance and measurements of in situ chlorophyll-a concentration reduces the uncertainty of the parameter values more than either data set alone, thus reducing the spread of acceptable solutions, giving an improved simulation of the natural environment.

Storm Water Infiltration and Focused Groundwater Recharge in a Rain Garden: Finite Volume Model and Numerical Simulations for Different Configurations and Climates

NASA Astrophysics Data System (ADS)

Aravena, J.; Dussaillant, A. R.

2006-12-01

Source control is the fundamental principle behind sustainable management of stormwater. Rain gardens are an infiltration practice that provides volume and water quality control, recharge, and multiple landscape, ecological and economic potential benefits. The fulfillment of these objectives requires understanding their behavior during events as well as long term, and tools for their design. We have developed a model based on Richards equation coupled to a surface water balance, solved with a 2D finite volume Fortran code which allows alternating upper boundary conditions, including ponding, which is not present in available 2D models. Also, it can simulate non homogeneous water input, heterogeneous soil (layered or more complex geometries), and surface irregularities -e.g. terracing-, so as to estimate infiltration and recharge. The algorithm is conservative; being an advantage compared to available finite difference and finite element methods. We will present performance comparisons to known models, to experimental data from a bioretention cell, which receives roof water to its surface depression planted with native species in an organic-rich root zone soil layer (underlain by a high conductivity lower layer that, while providing inter-event storage, percolates water readily), as well as long term simulations for different rain garden configurations. Recharge predictions for different climates show significant increases from natural recharge, and that the optimal area ratio (raingarden vs. contributing impervious area) reduces from 20% (humid) to 5% (dry).

Advanced Thermal Simulator Testing: Thermal Analysis and Test Results

NASA Technical Reports Server (NTRS)

Bragg-Sitton, Shannon M.; Dickens, Ricky; Dixon, David; Reid, Robert; Adams, Mike; Davis, Joe

2008-01-01

Work at the NASA Marshall Space Flight Center seeks to develop high fidelity, electrically heated thermal simulators that represent fuel elements in a nuclear reactor design to support non-nuclear testing applicable to the development of a space nuclear power or propulsion system. Comparison between the fuel pins and thermal simulators is made at the outer fuel clad surface, which corresponds to the outer sheath surface in the thermal simulator. The thermal simulators that are currently being tested correspond to a SNAP derivative reactor design that could be applied for Lunar surface power. These simulators are designed to meet the geometric and power requirements of a proposed surface power reactor design, accommodate testing of various axial power profiles, and incorporate imbedded instrumentation. This paper reports the results of thermal simulator analysis and testing in a bare element configuration, which does not incorporate active heat removal, and testing in a water-cooled calorimeter designed to mimic the heat removal that would be experienced in a reactor core.

Pulsed Discharge Through Wetland Vegetation as a Control on Bed Shear Stress and Sediment Transport Affecting Everglades Restoration

NASA Astrophysics Data System (ADS)

Larsen, L. E.; Harvey, J. W.; Crimaldi, J. P.

2007-12-01

The ridge and slough landscape is a patterned peatland within the Florida Everglades in which elevated ridges of emergent vegetation are regularly interspersed among open-water sloughs with floating and submerged vegetation. Landscape features are aligned parallel to the historic flow direction. Degradation of patterning over the past 100 years coincides with diminished flow resulting from drainage and construction of levees and canals. A goal of restoration is to increase flow velocities and redistribution of particles and solutes in attempt to preserve remnant patterning and restore degraded portions of the ridge and slough landscape. To explore different management strategies that could induce sediment redistribution in the ridge and slough landscape, we simulated velocity profiles and bed shear stresses for different combinations of surface water stage, water surface slope, and vegetation community structure, based on field measurements and laboratory experiments. A mixing length approach, in which the minimum of stem spacing and distance from a solid boundary determined eddy scale, was used to simulate velocity profiles and bed shear stress in vegetated arrays. Simplified velocity profiles based only on vegetation frontal area above the bed and the Karman-Prandtl logarithmic law near the bed closely were used to approximate solutions of the one-dimensional Navier-Stokes equations for large-scale simulation. Estimates of bed shear stress were most sensitive to bed roughness, vegetation community structure, and energy slope. Importantly, our simulations illustrate that velocity and bed shear stress cannot be increased substantially in the Everglades simply by increasing surface-water stage. This result comes directly from the dependence of velocity and shear stress on vegetation frontal area and the fact that emergent vegetation stems protrude through the water column even during times of relatively deep water in the Everglades. Since merely increasing water depth is not likely to increase water velocity and entrainment, it is necessary instead that restoration focus on increasing energy slope as a means to entrain sediment within sloughs and redistribute it to ridges. Surface-water gravity waves caused by hurricanes or pulsed releases of water from impounded areas may be the most effective mechanism for achieving sediment redistribution in the Everglades and other wetland and riparian environments with abundant emergent vegetation.

Precise determination of water exchanges on a mineral surface

DOE PAGES

Stack, Andrew G.; Borreguero, Jose M.; Prisk, Timothy R.; ...

2016-10-03

Solvent exchanges on solid surfaces and dissolved ions are a fundamental property important for understanding chemical reactions, but the rates of fast exchanges are poorly constrained. In this paper, we probed the diffusional motions of water adsorbed onto nanoparticles of the mineral barite (BaSO 4) using quasi-elastic neutron scattering (QENS) and classical molecular dynamics (MD) to reveal the complex dynamics of water exchange along mineral surfaces. QENS data as a function of temperature and momentum transfer (Q) were fit using scattering functions derived from MD trajectories. The simulations reproduce the dynamics measured in the experiments at ambient temperatures, but asmore » temperature is lowered the simulations overestimate slower motions. Decomposition of the MD-computed QENS intensity into contributions from adsorbed and unbound water shows that the majority of the signal arises from adsorbed species, although the dynamics of unbound water cannot be dismissed. The mean residence times of water on each of the four surface sites present on the barite {001} were calculated using MD: at room temperature the low barium site is 194 ps, whereas the high barium site contains two distributions of motions at 84 and 2.5 ps. These contrast to 13 ps residence time on both sulfate sites, with an additional surface diffusion exchange of 66 ps. Surface exchanges are similar to those of the aqueous ions calculated using the same force field: Ba aq 2+ is 208 ps and SO 4aq 2- is 5.8 ps. Finally, this work demonstrates how MD can be a reliable method to deconvolute solvent exchange reactions when quantitatively validated by QENS measurements.« less

Mapping and modeling the biogeochemical cycling of turf grasses in the United States.

PubMed

Milesi, Cristina; Running, Steven W; Elvidge, Christopher D; Dietz, John B; Tuttle, Benjamin T; Nemani, Ramakrishna R

2005-09-01

Turf grasses are ubiquitous in the urban landscape of the United States and are often associated with various types of environmental impacts, especially on water resources, yet there have been limited efforts to quantify their total surface and ecosystem functioning, such as their total impact on the continental water budget and potential net ecosystem exchange (NEE). In this study, relating turf grass area to an estimate of fractional impervious surface area, it was calculated that potentially 163,800 km2 (+/- 35,850 km2) of land are cultivated with turf grasses in the continental United States, an area three times larger than that of any irrigated crop. Using the Biome-BGC ecosystem process model, the growth of warm-season and cool-season turf grasses was modeled at a number of sites across the 48 conterminous states under different management scenarios, simulating potential carbon and water fluxes as if the entire turf surface was to be managed like a well-maintained lawn. The results indicate that well-watered and fertilized turf grasses act as a carbon sink. The potential NEE that could derive from the total surface potentially under turf (up to 17 Tg C/yr with the simulated scenarios) would require up to 695 to 900 liters of water per person per day, depending on the modeled water irrigation practices, suggesting that outdoor water conservation practices such as xeriscaping and irrigation with recycled waste-water may need to be extended as many municipalities continue to face increasing pressures on freshwater.

Simulation of an ammonia-water heat pump water heater with combustion products-driven evaporator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perez-Blanco, Horacio; Gluesenkamp, K.; Ally, Moonis Raza

Here, the objective of this work is to simulate a single effct (SE) ammonia-water heat pump for domestic water heating, with innovative aspects for cycle simulation and eventual implementation. Seasonal temperature variations demand verfication of distillation column viability. For the given application and temperature ranges, it is found that some variables need to be controlled if the same column is to be used all year round. In addition, a number of simplifications are considered in this work: an advanced evaporator requireing minimal gas flow and surface area, subcooling at two crucial spots of the cycle and the viability of somemore » pump designs to assuage cavitation issues.« less

Simulation of an ammonia-water heat pump water heater with combustion products-driven evaporator

DOE PAGES

Perez-Blanco, Horacio; Gluesenkamp, K.; Ally, Moonis Raza

2016-12-19

Here, the objective of this work is to simulate a single effct (SE) ammonia-water heat pump for domestic water heating, with innovative aspects for cycle simulation and eventual implementation. Seasonal temperature variations demand verfication of distillation column viability. For the given application and temperature ranges, it is found that some variables need to be controlled if the same column is to be used all year round. In addition, a number of simplifications are considered in this work: an advanced evaporator requireing minimal gas flow and surface area, subcooling at two crucial spots of the cycle and the viability of somemore » pump designs to assuage cavitation issues.« less

A relationship between three-dimensional surface hydration structures and force distribution measured by atomic force microscopy.

PubMed

Miyazawa, Keisuke; Kobayashi, Naritaka; Watkins, Matthew; Shluger, Alexander L; Amano, Ken-ichi; Fukuma, Takeshi

2016-04-07

Hydration plays important roles in various solid-liquid interfacial phenomena. Very recently, three-dimensional scanning force microscopy (3D-SFM) has been proposed as a tool to visualise solvated surfaces and their hydration structures with lateral and vertical (sub) molecular resolution. However, the relationship between the 3D force map obtained and the equilibrium water density, ρ(r), distribution above the surface remains an open question. Here, we investigate this relationship at an interface of an inorganic mineral, fluorite, and water. The force maps measured in pure water are directly compared to force maps generated using the solvent tip approximation (STA) model and from explicit molecular dynamics simulations. The results show that the simulated STA force map describes the major features of the experimentally obtained force image. The agreement between the STA data and the experiment establishes the correspondence between the water density used as an input to the STA model and the experimental hydration structure and thus provides a tool to bridge the experimental force data and atomistic solvation structures. Further applications of this method should improve the accuracy and reliability of both interpretation of 3D-SFM force maps and atomistic simulations in a wide range of solid-liquid interfacial phenomena.

Estimating Water Storage Capacity of Existing and Potentially Restorable Wetland Depressions in a Subbasin of the Red River of the North

USGS Publications Warehouse

Gleason, Robert A.; Tangen, Brian A.; Laubhan, Murray K.; Kermes, Kevin E.; Euliss, Ned H.

2007-01-01

Executive Summary Concern over flooding along rivers in the Prairie Pothole Region has stimulated interest in developing spatially distributed hydrologic models to simulate the effects of wetland water storage on peak river flows. Such models require spatial data on the storage volume and interception area of existing and restorable wetlands in the watershed of interest. In most cases, information on these model inputs is lacking because resolution of existing topographic maps is inadequate to estimate volume and areas of existing and restorable wetlands. Consequently, most studies have relied on wetland area to volume or interception area relationships to estimate wetland basin storage characteristics by using available surface area data obtained as a product from remotely sensed data (e.g., National Wetlands Inventory). Though application of areal input data to estimate volume and interception areas is widely used, a drawback is that there is little information available to provide guidance regarding the application, limitations, and biases associated with such approaches. Another limitation of previous modeling efforts is that water stored by wetlands within a watershed is treated as a simple lump storage component that is filled prior to routing overflow to a pour point or gaging station. This approach does not account for dynamic wetland processes that influence water stored in prairie wetlands. Further, most models have not considered the influence of human-induced hydrologic changes, such as land use, that greatly influence quantity of surface water inputs and, ultimately, the rate that a wetland basin fills and spills. The goals of this study were to (1) develop and improve methodologies for estimating and spatially depicting wetland storage volumes and interceptions areas and (2) develop models and approaches for estimating/simulating the water storage capacity of potentially restorable and existing wetlands under various restoration, land use, and climatic scenarios. To address these goals, we developed models and approaches to spatially represent storage volumes and interception areas of existing and potentially restorable wetlands in the upper Mustinka subbasin within Grant County, Minn. We then developed and applied a model to simulate wetland water storage increases that would result from restoring 25 and 50 percent of the farmed and drained wetlands in the upper Mustinka subbasin. The model simulations were performed during the growing season (May-October) for relatively wet (1993; 0.79 m of precipitation) and dry (1987; 0.40 m of precipitation) years. Results from the simulations indicated that the 25 percent restoration scenario would increase water storage by 21-24 percent and that a 50 percent scenario would increase storage by 34-38 percent. Additionally, we estimated that wetlands in the subbasin have potential to store 11.57-20.98 percent of the total precipitation that fell over the entire subbasin area (52,758 ha). Our simulation results indicated that there is considerable potential to enhance water storage in the subbasin; however, evaluation and calibration of the model is necessary before simulation results can be applied to management and planning decisions. In this report we present guidance for the development and application of models (e.g., surface area-volume predictive models, hydrology simulation model) to simulate wetland water storage to provide a basis from which to understand and predict the effects of natural or human-induced hydrologic alterations. In developing these approaches, we tried to use simple and widely available input data to simulate wetland hydrology and predict wetland water storage for a specific precipitation event or a series of events. Further, the hydrology simulation model accounted for land use and soil type, which influence surface water inputs to wetlands. Although information presented in this report is specific to the Mustinka subbasin, the approaches

Phase transitions and dynamics of bulk and interfacial water.

PubMed

Franzese, G; Hernando-Martínez, A; Kumar, P; Mazza, M G; Stokely, K; Strekalova, E G; de los Santos, F; Stanley, H E

2010-07-21

New experiments on water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed to offer a suitable interpretation. Detailed simulations suffer from the same problem, where equilibration times at low temperature become extremely long. We show how Monte Carlo simulations and mean field calculations using a tractable model of water help interpret the experimental results. Here we summarize the results for bulk water and investigate the thermodynamic and dynamic properties of supercooled water at an interface.

Section 1. Simulation of surface-water integrated flow and transport in two-dimensions: SWIFT2D user's manual

USGS Publications Warehouse

Schaffranek, Raymond W.

2004-01-01

A numerical model for simulation of surface-water integrated flow and transport in two (horizontal-space) dimensions is documented. The model solves vertically integrated forms of the equations of mass and momentum conservation and solute transport equations for heat, salt, and constituent fluxes. An equation of state for salt balance directly couples solution of the hydrodynamic and transport equations to account for the horizontal density gradient effects of salt concentrations on flow. The model can be used to simulate the hydrodynamics, transport, and water quality of well-mixed bodies of water, such as estuaries, coastal seas, harbors, lakes, rivers, and inland waterways. The finite-difference model can be applied to geographical areas bounded by any combination of closed land or open water boundaries. The simulation program accounts for sources of internal discharges (such as tributary rivers or hydraulic outfalls), tidal flats, islands, dams, and movable flow barriers or sluices. Water-quality computations can treat reactive and (or) conservative constituents simultaneously. Input requirements include bathymetric and topographic data defining land-surface elevations, time-varying water level or flow conditions at open boundaries, and hydraulic coefficients. Optional input includes the geometry of hydraulic barriers and constituent concentrations at open boundaries. Time-dependent water level, flow, and constituent-concentration data are required for model calibration and verification. Model output consists of printed reports and digital files of numerical results in forms suitable for postprocessing by graphical software programs and (or) scientific visualization packages. The model is compatible with most mainframe, workstation, mini- and micro-computer operating systems and FORTRAN compilers. This report defines the mathematical formulation and computational features of the model, explains the solution technique and related model constraints, describes the model framework, documents the type and format of inputs required, and identifies the type and format of output available.

Geohydrology and digital-simulation model of the Farrington aquifer in the northern coastal plain of New Jersey

USGS Publications Warehouse

Farlekas, George M.

1979-01-01

A two-dimensional digital-computer flow model was developed to simulate the Farrington aquifer in the northern part of the Coastal Plain of New Jersey. The area of detailed study includes approximately 500 square miles in Middlesex and Monmouth Couties where the aquifer provides a large part of the municipal and industrial water supply. The area modeled is much larger, extending seaward as well as northeastward into Long Island. The aquifer consists chiefly of the Farrington Sand Member of the Raritan Formation and is composed of sand and some gravel. It thickens from a featheredge in outcrop to more than 170 feet, 11 miles to the southeast. The confining unit between the Farrington and the overlying Old Bridge Sand Member of the Magothy Formation consists primarily of the Woodbridge Clay Member of the Raritan Formation and has a maximum thickness of 244 feet. The model simulates both water-table and artesian conditions. The confining unit overlying the Farrington aquifer is simulated as having a variable thickness and vertical hydraulic conductivity. The effect of a declining water level in the overlying Old Bridge aquifer on the Farrington aquifer is also simulated by the model. Values used to describe the hydraulic properties of the Farrington aquifer are: a hydraulic conductivity of 105 feet per day, a storage coefficient of 1.6 x 10-4 for artesian conditions, and a specific yield of 0.25 for water-table conditions. Values for the overlying confining unit are: a vertical hydraulic conductivity ranging from 4.2 x 10-7 to 1.0 x 10-10 feet per second and a specific storage of 4 x 10-5 feet-1. Aquifer simulation for the 15-year period, 1959-73, was used to calibrage the model. The model was calibrated by comparing the observed potentiometric surface of November 1973 with the simulated potentiometric surface. In addition, hydrographs for selected wells were compared with model results. Ground-water withdrawals for 1959 and 1973 were 12.1 and 28.5 milion gallons per day, respectively. Potentiometric surfaces for 1985 and 2000 were computed based on a linear projection of ground-water withdrawals (39.5 and 56.9 million gallons per day in 1985 and 2000, respectively) of the period 1959 through 1973. These surfaces are deeper than that of November, 1973, and the cone of depression is wider. The potentiometric head projected by the model in the vicinity of Sayreville will be more than 150 feet below mean sea level by 2000; the head in this area was 70 feet below sea level in 1973. The model calculated ground-water budgets for steady-state and transient conditions for the entire modeled area and for several rectangular subareas. Ground-water flow into the modeled Farrington aquifer under steady-state conditions before ground-water development was 16 cubic feet per second for the entire area. Recharge in the outcrop area and vertical leakage from the Old Bridge was 8 cubic feet per second each. Approximately 75 percent of the discharge occurred as seepage into surface-water bodies in and near the outcrop and as lateral flow southwestward into Burlington County near the outcrop area. The remaining 25 percent occurred southeast of the outcrop as vertical leakage into the overlying Old Bridge aquifer and as lateral flow to the south into Ocean and Burlington Counties. A transient water budget for 1973 was calculated for a subarea consisting mainly of Middlesex County. The model indicates that 48 percent (14.3 cubic feet per second) of the total inflow to the subareas was through its boundaries. Other sources of water include direct recharge within the subarea (5.4 cubic feet per second), vertical leakage (mainly from the Old Bridge) within the subarea (2.6 cubic feet per second), and water released from storage (3.4 cubic feet per second). Discharge from the subarea consisted mainly of withdrawals (26.5 cubic feet per second). It also included vertical leakage to the Old Bridge and discharge to surface-water bodies simulated by constant-head nodes (3.2 cubic feet per second).

An integrated model for assessing both crop productivity and agricultural water resources at a large scale

NASA Astrophysics Data System (ADS)

Okada, M.; Sakurai, G.; Iizumi, T.; Yokozawa, M.

2012-12-01

Agricultural production utilizes regional resources (e.g. river water and ground water) as well as local resources (e.g. temperature, rainfall, solar energy). Future climate changes and increasing demand due to population increases and economic developments would intensively affect the availability of water resources for agricultural production. While many studies assessed the impacts of climate change on agriculture, there are few studies that dynamically account for changes in water resources and crop production. This study proposes an integrated model for assessing both crop productivity and agricultural water resources at a large scale. Also, the irrigation management to subseasonal variability in weather and crop response varies for each region and each crop. To deal with such variations, we used the Markov Chain Monte Carlo technique to quantify regional-specific parameters associated with crop growth and irrigation water estimations. We coupled a large-scale crop model (Sakurai et al. 2012), with a global water resources model, H08 (Hanasaki et al. 2008). The integrated model was consisting of five sub-models for the following processes: land surface, crop growth, river routing, reservoir operation, and anthropogenic water withdrawal. The land surface sub-model was based on a watershed hydrology model, SWAT (Neitsch et al. 2009). Surface and subsurface runoffs simulated by the land surface sub-model were input to the river routing sub-model of the H08 model. A part of regional water resources available for agriculture, simulated by the H08 model, was input as irrigation water to the land surface sub-model. The timing and amount of irrigation water was simulated at a daily step. The integrated model reproduced the observed streamflow in an individual watershed. Additionally, the model accurately reproduced the trends and interannual variations of crop yields. To demonstrate the usefulness of the integrated model, we compared two types of impact assessment of climate change on crop productivity in a watershed. The first was carried out by the large-scale crop model alone. The second was carried out by the integrated model of the large-scale crop model and the H08 model. The former projected that changes in temperature and precipitation due to future climate change would give rise to increasing the water stress in crops. Nevertheless, the latter projected that the increasing amount of agricultural water resources in the watershed would supply sufficient amount of water for irrigation, consequently reduce the water stress. The integrated model demonstrated the importance of taking into account the water circulation in watershed when predicting the regional crop production.

Water and Carbon Dioxide Adsorption at Olivine Surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kerisit, Sebastien N.; Bylaska, Eric J.; Felmy, Andrew R.

2013-11-14

Plane-wave density functional theory (DFT) calculations were performed to simulate water and carbon dioxide adsorption at the (010) surface of five olivine minerals, namely, forsterite (Mg2SiO4), calcio-olivine (Ca2SiO4), tephroite (Mn2SiO4), fayalite (Fe2SiO4), and Co-olivine (Co2SiO4). Adsorption energies per water molecule obtained from energy minimizations varied from -78 kJ mol-1 for fayalite to -128 kJ mol-1 for calcio-olivine at sub-monolayer coverage and became less exothermic as coverage increased. In contrast, carbon dioxide adsorption energies at sub-monolayer coverage ranged from -20 kJ mol-1 for fayalite to -59 kJ mol-1 for calcio-olivine. Therefore, the DFT calculations show a strong driving force for carbonmore » dioxide displacement by water at the surface of all olivine minerals in a competitive adsorption scenario. Additionally, adsorption energies for both water and carbon dioxide were found to be more exothermic for the alkaline-earth (AE) olivines than for the transition-metal (TM) olivines and to not correlate with the solvation enthalpies of the corresponding divalent cations. However, a correlation was obtained with the charge of the surface divalent cation indicating that the more ionic character of the AE cations in the olivine structure relative to the TM cations leads to greater interactions with adsorbed water and carbon dioxide molecules at the surface and thus more exothermic adsorption energies for the AE olivines. For calcio-olivine, which exhibits the highest divalent cation charge of the five olivines, ab initio molecular dynamics simulations showed that this effect leads both water and carbon dioxide to react with the surface and form hydroxyl groups and a carbonate-like species, respectively.« less

Vapor deposition of water on graphitic surfaces: formation of amorphous ice, bilayer ice, ice I, and liquid water.

PubMed

Lupi, Laura; Kastelowitz, Noah; Molinero, Valeria

2014-11-14

Carbonaceous surfaces are a major source of atmospheric particles and could play an important role in the formation of ice. Here we investigate through molecular simulations the stability, metastability, and molecular pathways of deposition of amorphous ice, bilayer ice, and ice I from water vapor on graphitic and atomless Lennard-Jones surfaces as a function of temperature. We find that bilayer ice is the most stable ice polymorph for small cluster sizes, nevertheless it can grow metastable well above its region of thermodynamic stability. In agreement with experiments, the simulations predict that on increasing temperature the outcome of water deposition is amorphous ice, bilayer ice, ice I, and liquid water. The deposition nucleation of bilayer ice and ice I is preceded by the formation of small liquid clusters, which have two wetting states: bilayer pancake-like (wetting) at small cluster size and droplet-like (non-wetting) at larger cluster size. The wetting state of liquid clusters determines which ice polymorph is nucleated: bilayer ice nucleates from wetting bilayer liquid clusters and ice I from non-wetting liquid clusters. The maximum temperature for nucleation of bilayer ice on flat surfaces, T(B)(max) is given by the maximum temperature for which liquid water clusters reach the equilibrium melting line of bilayer ice as wetting bilayer clusters. Increasing water-surface attraction stabilizes the pancake-like wetting state of liquid clusters leading to larger T(B)(max) for the flat non-hydrogen bonding surfaces of this study. The findings of this study should be of relevance for the understanding of ice formation by deposition mode on carbonaceous atmospheric particles, including soot.

Using Automatic Control Approach In Detention Storages For Storm Water Management In An Urban Watershed

NASA Astrophysics Data System (ADS)

Goyal, A.; Yadav, H.; Tyagi, H.; Gosain, A. K.; Khosa, R.

2017-12-01

Increased imperviousness due to rapid urbanization have changed the urban hydrological cycle. As watersheds are urbanized, infiltration and groundwater recharge have decreased, surface runoff hydrograph shows higher peak indicating large volumes of surface runoff in lesser time durations. The ultimate panacea is to reduce the peak of hydrograph or increase the retention time of surface flow. SWMM is widely used hydrologic and hydraulic software which helps to simulate the urban storm water management with the provision to apply different techniques to prevent flooding. A model was setup to simulate the surface runoff and channel flow in a small urban catchment. It provides the temporal and spatial information of flooding in a catchment. Incorporating the detention storages in the drainage network helps achieve reduced flooding. Detention storages provided with predefined algorithms were for controlling the pluvial flooding in urban watersheds. The algorithm based on control theory, automated the functioning of detention storages ensuring that the storages become active on occurrence of flood in the storm water drains and shuts down when flooding is over. Detention storages can be implemented either at source or at several downstream control points. The proposed piece of work helps to mitigate the wastage of rainfall water, achieve desirable groundwater and attain a controlled urban storm water management system.

An Isopycnal Box Model with predictive deep-ocean structure for biogeochemical cycling applications

NASA Astrophysics Data System (ADS)

Goodwin, Philip

2012-07-01

To simulate global ocean biogeochemical tracer budgets a model must accurately determine both the volume and surface origins of each water-mass. Water-mass volumes are dynamically linked to the ocean circulation in General Circulation Models, but at the cost of high computational load. In computationally efficient Box Models the water-mass volumes are simply prescribed and do not vary when the circulation transport rates or water mass densities are perturbed. A new computationally efficient Isopycnal Box Model is presented in which the sub-surface box volumes are internally calculated from the prescribed circulation using a diffusive conceptual model of the thermocline, in which upwelling of cold dense water is balanced by a downward diffusion of heat. The volumes of the sub-surface boxes are set so that the density stratification satisfies an assumed link between diapycnal diffusivity, κd, and buoyancy frequency, N: κd = c/(Nα), where c and α are user prescribed parameters. In contrast to conventional Box Models, the volumes of the sub-surface ocean boxes in the Isopycnal Box Model are dynamically linked to circulation, and automatically respond to circulation perturbations. This dynamical link allows an important facet of ocean biogeochemical cycling to be simulated in a highly computationally efficient model framework.

Integrating peatlands into the coupled Canadian Land Surface Scheme (CLASS) v3.6 and the Canadian Terrestrial Ecosystem Model (CTEM) v2.0

NASA Astrophysics Data System (ADS)

Wu, Yuanqiao; Verseghy, Diana L.; Melton, Joe R.

2016-08-01

Peatlands, which contain large carbon stocks that must be accounted for in the global carbon budget, are poorly represented in many earth system models. We integrated peatlands into the coupled Canadian Land Surface Scheme (CLASS) and the Canadian Terrestrial Ecosystem Model (CTEM), which together simulate the fluxes of water, energy, and CO2 at the land surface-atmosphere boundary in the family of Canadian Earth system models (CanESMs). New components and algorithms were added to represent the unique features of peatlands, such as their characteristic ground floor vegetation (mosses), the slow decomposition of carbon in the water-logged soils and the interaction between the water, energy, and carbon cycles. This paper presents the modifications introduced into the CLASS-CTEM modelling framework together with site-level evaluations of the model performance for simulated water, energy and carbon fluxes at eight different peatland sites. The simulated daily gross primary production (GPP) and ecosystem respiration are well correlated with observations, with values of the Pearson correlation coefficient higher than 0.8 and 0.75 respectively. The simulated mean annual net ecosystem production at the eight test sites is 87 g C m-2 yr-1, which is 22 g C m-2 yr-1 higher than the observed annual mean. The general peatland model compares well with other site-level and regional-level models for peatlands, and is able to represent bogs and fens under a range of climatic and geographical conditions.

Integrating peatlands into the coupled Canadian Land Surface Scheme (CLASS) v3.6 and the Canadian Terrestrial Ecosystem Model (CTEM) v2.0

NASA Astrophysics Data System (ADS)

Wu, Y.; Verseghy, D. L.; Melton, J. R.

2015-11-01

Peatlands, which contain large carbon stocks that must be accounted for in the global carbon budget, are poorly represented in many earth system models. We integrated peatlands into the coupled Canadian Land Surface Scheme (CLASS) and the Canadian Terrestrial Ecosystem Model (CTEM), which together simulate the fluxes of water, energy and CO2 at the land surface-atmosphere boundary in the family of Canadian Earth System Models (CanESMs). New components and algorithms were added to represent the unique features of peatlands, such as their characteristic ground floor vegetation (mosses), the slow decomposition of carbon in the water-logged soils and the interaction between the water, energy and carbon cycles. This paper presents the modifications introduced into the CLASS-CTEM modelling framework together with site-level evaluations of the model performance for simulated water, energy and carbon fluxes at eight different peatland sites. The simulated daily gross primary production and ecosystem respiration are well correlated with observations, with values of the Pearson correlation coefficient higher than 0.8 and 0.75 respectively. The simulated mean annual net ecosystem production at the eight test sites is 87 g C m-2 yr-1, which is 22 g C m-2 yr-1 higher than the observed annual mean. The general peatland model compares well with other site-level and regional-level models for peatlands, and is able to represent bogs and fens under a range of climatic and geographical conditions.

The effect of variations in relative spectral response on the retrieval of land surface parameters from multiple sources of remotely sensed imagery

USGS Publications Warehouse

Meyer, D.J.; Chander, G.

2008-01-01

Airborne Visible Infrared Imaging Spectrometer (AVIRIS) images , collected over Sioux Falls, South Dakota, were used to quantify the effect of spectral response on different surface materials and to develop spectral "figures-of-merit" for spectral responses covering similar, but not identical spectral bands. In this simulation, AVIRIS images were converted to radiance, then spectrally resampled to six wavelength bands commonly used for terrestrial observation. Preliminary results indicate that differences between the simulations can be attributed to variations in surface reflectance within spectral bands, and suggest influences due to water vapor absorption. Radiance simulated from the spectrally narrow Moderate Resolution Imaging Spectroradiometer (MODIS) Relative Spectral Responses (RSR) was generally higher than that using the broader Enhanced Thematic Mapper Plus (ETM+) RSRs over most targets encountered over the test area. This is consistent with many MODIS bands being biased toward shorter wavelengths compared to corresponding ETM+ bands when viewing targets whose radiance decreases with wavelength. In some cases the higher radiance values appeared to occur where the MODIS RSR is better situated over peak reflected wavelengths. Simulation differences between MODIS & ETM+ bands in the near-infrared indicated higher MODIS radiance values that suggest the influence of water vapor absorption at 820 nanometers. This result agreed with water vapor values retrieved from the AVIRIS images themselves at around 2.7 cm precipitable water, and measurements made at a nearby AERONET node at around 2.8cm during the AVIRIS overflight ?? 2007 IEEE.

Molecular simulation of structure and diffusion at smectite-water interfaces: Using expanded clay interlayers as model nanopores

DOE PAGES

Greathouse, Jeffery A.; Hart, David; Bowers, Geoffrey M.; ...

2015-07-20

In geologic settings relevant to a number of extraction and potential sequestration processes, nanopores bounded by clay mineral surfaces play a critical role in the transport of aqueous species. Solution structure and dynamics at clay–water interfaces are quite different from their bulk values, and the spatial extent of this disruption remains a topic of current interest. We have used molecular dynamics simulations to investigate the structure and diffusion of aqueous solutions in clay nanopores approximately 6 nm thick, comparing the effect of clay composition with model Na-hectorite and Na-montmorillonite surfaces. In addition to structural properties at the interface, water andmore » ion diffusion coefficients were calculated within each aqueous layer at the interface, as well as in the central bulk-like region of the nanopore. The results show similar solution structure and diffusion properties at each surface, with subtle differences in sodium adsorption complexes and water structure in the first adsorbed layer due to different arrangements of layer hydroxyl groups in the two clay models. Interestingly, the extent of surface disruption on bulk-like solution structure and diffusion extends to only a few water layers. Additionally, a comparison of sodium ion residence times confirms similar behavior of inner-sphere and outer-sphere surface complexes at each clay surface, but ~1% of sodium ions adsorb in ditrigonal cavities on the hectorite surface. Thus, the presence of these anhydrous ions is consistent with highly immobile anhydrous ions seen in previous nuclear magnetic resonance spectroscopic measurements of hectorite pastes.« less

Integrated Modeling Approach for Verifying Water Storage Services for a Payment for Environmental Service Programs

NASA Astrophysics Data System (ADS)

Hendricks, G.; Shukla, S.; Guzha, A. C.

2013-12-01

Hydrologic models have been used for improved understanding of how an ecosystem's hydrologic response to human intervention and may provide substantial insight into the viability of payment for environmental services (PES) programs. Little is currently known about how hydrologic models can contribute to the design and evaluation of PES programs. Increased water storage is a desired environmental service (ES) for the Florida Everglades' watershed to reduce nutrient loads and excessive flows to lakes and estuaries in the region. We present monitoring and modeling results to verify the water storage PES for two ranch sites (wetland and watershed scales) located in the Northern Everglades region located north of the Lake Okeechobee (LO). Verification of the water storage PES using at least 3 years of hydrologic data was inconclusive due to variable rainfall during pre- and post-PES periods. An integrated surface and groundwater model, MIKE-SHE/MIKE11, was used to help verify the water storage service as well as predict ecological responses for different water storage scenarios (different levels of storage). The hydrological model was calibrated and validated using field measurements and was able to effectively simulate the surface and groundwater levels for the watershed (Nash Sutcliffe Efficiency, NSE = 0.54 to 0.82) and for surface water levels within wetlands (NSE = 0.54 to 0.84). Scenario analyses for storage levels showed an inverse relationship between board heights for water control structures and flows at the watershed outlet. Changes in flow were marginal when board heights approached a maximum indicating movement of water into subsurface storage. Combining simulation results with field measurements showed reduced flows and increased subsurface storage (2 cm/yr.), a desired outcome for protecting LO and estuarine systems from excessive flows. Simulated wetland water levels were combined with LIDAR-based topography to predict inundation for wetlands at the two PES sites for exploring the addition of biodiversity related ES. Simulations showed that effects of increased storage on enhanced hydro-periods and biodiversity was limited to the wetlands close to the drainage ditches. Results for a variety of water management scenarios showed that modeling can be used as an effective tool for optimizing the ES for a desired PES scheme. Measured and predicted surface flows from watershed and wetland water levels for different scenarios are currently being combined with ecological measurements to develop hydro-ecological models that predict the effects of enhanced water storage on ecological diversity.

Measured and simulated soil water evaporation from four Great Plains soils

USDA-ARS?s Scientific Manuscript database

The amount of soil water lost during stage one and stage two soil water evaporation is of interest to crop water use modelers. The ratio of measured soil surface temperature (Ts) to air temperature (Ta) was tested as a signal for the transition in soil water evaporation from stage one to stage two d...

Dynamics at a Peptide-TiO2 Anatase (101) Interface.

PubMed

Polimeni, Marco; Petridis, Loukas; Smith, Jeremy C; Arcangeli, Caterina

2017-09-28

The interface between biological matter and inorganic materials is a widely investigated research topic due to possible applications in biomedicine and nanotechnology. In this context, the molecular level adsorption mechanism that drives specific recognition between small peptide sequences and inorganic surfaces represents an important topic likely to provide much information useful for designing bioderived materials. Here, we investigate the dynamics at the interface between a Ti-binding peptide sequence (AMRKLPDAPGMHC) and a TiO 2 anatase surface by using molecular dynamics (MD) simulations. In the simulations the adsorption mechanism is characterized by diffusion of the peptide from the bulk water phase toward the TiO 2 surface, followed by the anchoring of the peptide to the surface. The anchoring is mediated by the interfacial water layers by means of the charged groups of the side chains of the peptide. The peptide samples anchored and dissociated states from the surface and its conformation is not affected by the surface when anchored.

Groundwater infiltration, surface water inflow and sewerage exfiltration considering hydrodynamic conditions in sewer systems.

PubMed

Karpf, Christian; Hoeft, Stefan; Scheffer, Claudia; Fuchs, Lothar; Krebs, Peter

2011-01-01

Sewer systems are closely interlinked with groundwater and surface water. Due to leaks and regular openings in the sewer system (e.g. combined sewer overflow structures with sometimes reverse pressure conditions), groundwater infiltration and surface water inflow as well as exfiltration of sewage take place and cannot be avoided. In the paper a new hydrodynamic sewer network modelling approach will be presented, which includes--besides precipitation--hydrographs of groundwater and surface water as essential boundary conditions. The concept of the modelling approach and the models to describe the infiltration, inflow and exfiltration fluxes are described. The model application to the sewerage system of the City of Dresden during a flood event with complex conditions shows that the processes of infiltration, exfiltration and surface water inflows can be described with a higher reliability and accuracy, showing that surface water inflow causes a pronounced system reaction. Further, according to the simulation results, a high sensitivity of exfiltration rates on the in-sewer water levels and a relatively low influence of the dynamic conditions on the infiltration rates were found.

Model for the interpretation of nuclear magnetic resonance relaxometry of hydrated porous silicate materials

NASA Astrophysics Data System (ADS)

Faux, D. A.; Cachia, S.-H. P.; McDonald, P. J.; Bhatt, J. S.; Howlett, N. C.; Churakov, S. V.

2015-03-01

Nuclear magnetic resonance (NMR) relaxation experimentation is an effective technique for probing the dynamics of proton spins in porous media, but interpretation requires the application of appropriate spin-diffusion models. Molecular dynamics (MD) simulations of porous silicate-based systems containing a quasi-two-dimensional water-filled pore are presented. The MD simulations suggest that the residency time of the water on the pore surface is in the range 0.03-12 ns, typically 2-5 orders of magnitude less than values determined from fits to experimental NMR measurements using the established surface-layer (SL) diffusion models of Korb and co-workers [Phys. Rev. E 56, 1934 (1997), 10.1103/PhysRevE.56.1934]. Instead, MD identifies four distinct water layers in a tobermorite-based pore containing surface Ca2 + ions. Three highly structured water layers exist within 1 nm of the surface and the central region of the pore contains a homogeneous region of bulklike water. These regions are referred to as layer 1 and 2 (L1, L2), transition layer (TL), and bulk (B), respectively. Guided by the MD simulations, a two-layer (2L) spin-diffusion NMR relaxation model is proposed comprising two two-dimensional layers of slow- and fast-moving water associated with L2 and layers TL+B, respectively. The 2L model provides an improved fit to NMR relaxation times obtained from cementitious material compared to the SL model, yields diffusion correlation times in the range 18-75 ns and 28-40 ps in good agreement with MD, and resolves the surface residency time discrepancy. The 2L model, coupled with NMR relaxation experimentation, provides a simple yet powerful method of characterizing the dynamical properties of proton-bearing porous silicate-based systems such as porous glasses, cementitious materials, and oil-bearing rocks.

Spatially explicit simulation of peatland hydrology and carbon dioxide exchange: Influence of mesoscale topography

NASA Astrophysics Data System (ADS)

Sonnentag, O.; Chen, J. M.; Roulet, N. T.; Ju, W.; Govind, A.

2008-06-01

Carbon dynamics in peatlands are controlled, in large part, by their wetness as defined by water table depth and volumetric liquid soil moisture content. A common type of peatland is raised bogs that typically have a multiple-layer canopy of vascular plants over a Sphagnum moss ground cover. Their convex form restricts water supply to precipitation and water is shed toward the margins, usually by lateral subsurface flow. The hydraulic gradient for lateral subsurface flow is governed by the peat surface topography at the mesoscale (˜200 m to 5 km). To investigate the influence of mesoscale topography on wetness, evapotranspiration (ET), and gross primary productivity (GPP) in a bog during the snow-free period, we compare the outputs of a further developed version of the daily Boreal Ecosystem Productivity Simulator (BEPS) with observations made at the Mer Bleue peatland, located near Ottawa, Canada. Explicitly considering mesoscale topography, simulated total ET and GPP correlate well with measured ET (r = 0.91) and derived gross ecosystem productivity (GEP; r = 0.92). Both measured ET and derived GEP are simulated similarly well when mesoscale topography is neglected, but daily simulated values are systematically underestimated by about 10% and 12% on average, respectively, due to greater wetness resulting from the lack of lateral subsurface flow. Owing to the differences in moss surface conductances of water vapor and carbon dioxide with increasing moss water content, the differences in the spatial patterns of simulated total ET and GPP are controlled by the mesotopographic position of the moss ground cover.

Molecular dynamics studies of a DNA-binding protein: 2. An evaluation of implicit and explicit solvent models for the molecular dynamics simulation of the Escherichia coli trp repressor.

PubMed Central

Guenot, J.; Kollman, P. A.

1992-01-01

Although aqueous simulations with periodic boundary conditions more accurately describe protein dynamics than in vacuo simulations, these are computationally intensive for most proteins. Trp repressor dynamic simulations with a small water shell surrounding the starting model yield protein trajectories that are markedly improved over gas phase, yet computationally efficient. Explicit water in molecular dynamics simulations maintains surface exposure of protein hydrophilic atoms and burial of hydrophobic atoms by opposing the otherwise asymmetric protein-protein forces. This properly orients protein surface side chains, reduces protein fluctuations, and lowers the overall root mean square deviation from the crystal structure. For simulations with crystallographic waters only, a linear or sigmoidal distance-dependent dielectric yields a much better trajectory than does a constant dielectric model. As more water is added to the starting model, the differences between using distance-dependent and constant dielectric models becomes smaller, although the linear distance-dependent dielectric yields an average structure closer to the crystal structure than does a constant dielectric model. Multiplicative constants greater than one, for the linear distance-dependent dielectric simulations, produced trajectories that are progressively worse in describing trp repressor dynamics. Simulations of bovine pancreatic trypsin were used to ensure that the trp repressor results were not protein dependent and to explore the effect of the nonbonded cutoff on the distance-dependent and constant dielectric simulation models. The nonbonded cutoff markedly affected the constant but not distance-dependent dielectric bovine pancreatic trypsin inhibitor simulations. As with trp repressor, the distance-dependent dielectric model with a shell of water surrounding the protein produced a trajectory in better agreement with the crystal structure than a constant dielectric model, and the physical properties of the trajectory average structure, both with and without a nonbonded cutoff, were comparable. PMID:1304396

Possible effects of groundwater pumping on surface water in the Verde Valley, Arizona

USGS Publications Warehouse

Leake, Stanley A.; Haney, Jeanmarie

2010-01-01

The U.S. Geological Survey (USGS), in cooperation with The Nature Conservancy, has applied a groundwater model to simulate effects of groundwater pumping and artificial recharge on surface water in the Verde Valley sub-basin of Arizona. Results are in two sets of maps that show effects of locations of pumping or recharge on streamflow. These maps will help managers make decisions that will meet water needs and minimize environmental impacts.

Water Resources Investigations at Edwards Air Force Base since 1988

USGS Publications Warehouse

Sneed, Michelle; Nishikawa, Tracy; Martin, Peter

2006-01-01

Edwards Air Force Base (EAFB) in southern California (fig. 1) has relied on ground water to meet its water-supply needs. The extraction of ground water has led to two major problems that can directly affect the mission of EAFB: declining water levels (more than 120 ft since the 1920s) and land subsidence, a gradual downward movement of the land surface (more than 4 ft since the late 1920s). As water levels decline, this valuable resource becomes depleted, thus requiring mitigating measures. Land subsidence has caused cracked (fissured) runways and accelerated erosion on Rogers lakebed. In 1988, the U.S. Geological Survey (USGS), in cooperation with the U.S. Air Force, began investigations of the effects of declining water levels and land subsidence at EAFB and possible mitigation measures, such as the injection of imported surface water into the ground-water system. The cooperative investigations included data collection and analyses, numerical simulations of ground-water flow and land subsidence, and development of a preliminary simulation-optimization model. The results of these investigations indicate that the injection of imported water may help to control land subsidence; however, the potential ground-water-quality impacts are unknown.

Hydrodynamic boundary condition of water on hydrophobic surfaces.

PubMed

Schaeffel, David; Yordanov, Stoyan; Schmelzeisen, Marcus; Yamamoto, Tetsuya; Kappl, Michael; Schmitz, Roman; Dünweg, Burkhard; Butt, Hans-Jürgen; Koynov, Kaloian

2013-05-01

By combining total internal reflection fluorescence cross-correlation spectroscopy with Brownian dynamics simulations, we were able to measure the hydrodynamic boundary condition of water flowing over a smooth solid surface with exceptional accuracy. We analyzed the flow of aqueous electrolytes over glass coated with a layer of poly(dimethylsiloxane) (advancing contact angle Θ = 108°) or perfluorosilane (Θ = 113°). Within an error of better than 10 nm the slip length was indistinguishable from zero on all surfaces.

A framework for modeling connections between hydraulics, water surface roughness, and surface reflectance in open channel flows

USGS Publications Warehouse

Legleiter, Carl; Mobley, Curtis D.; Overstreet, Brandon

2017-01-01

This paper introduces a framework for examining connections between the flow field, the texture of the air-water interface, and the reflectance of the water surface and thus evaluating the potential to infer hydraulic information from remotely sensed observations of surface reflectance. We used a spatial correlation model describing water surface topography to illustrate the application of our framework. Nondimensional relations between model parameters and flow intensity were established based on a prior flume study. Expressing the model in the spatial frequency domain allowed us to use an efficient Fourier transform-based algorithm for simulating water surfaces. Realizations for both flume and field settings had water surface slope distributions positively correlated with velocity and water surface roughness. However, most surface facets were gently sloped and thus unlikely to yield strong specular reflections; the model exaggerated the extent of water surface features, leading to underestimation of facet slopes. A ray tracing algorithm indicated that reflectance was greatest when solar and view zenith angles were equal and the sensor scanned toward the Sun to capture specular reflections of the solar beam. Reflected energy was concentrated in a small portion of the sky, but rougher water surfaces reflected rays into a broader range of directions. Our framework facilitates flight planning to avoid surface-reflected radiance while mapping other river attributes, or to maximize this component to exploit relationships between hydraulics and surface reflectance. This initial analysis also highlighted the need for improved models of water surface topography in natural rivers.

Simulation of groundwater and surface-water flow in the upper Deschutes Basin, Oregon

USGS Publications Warehouse

Gannett, Marshall W.; Lite, Kenneth E.; Risley, John C.; Pischel, Esther M.; La Marche, Jonathan L.

2017-10-20

This report describes a hydrologic model for the upper Deschutes Basin in central Oregon developed using the U.S. Geological Survey (USGS) integrated Groundwater and Surface-Water Flow model (GSFLOW). The upper Deschutes Basin, which drains much of the eastern side of the Cascade Range in Oregon, is underlain by large areas of permeable volcanic rock. That permeability, in combination with the large annual precipitation at high elevations, results in a substantial regional aquifer system and a stream system that is heavily groundwater dominated.The upper Deschutes Basin is also an area of expanding population and increasing water demand for public supply and agriculture. Surface water was largely developed for agricultural use by the mid-20th century, and is closed to additional appropriations. Consequently, water users look to groundwater to satisfy the growing demand. The well‑documented connection between groundwater and the stream system, and the institutional and legal restrictions on streamflow depletion by wells, resulted in the Oregon Water Resources Department (OWRD) instituting a process whereby additional groundwater pumping can be permitted only if the effects to streams are mitigated, for example, by reducing permitted surface-water diversions. Implementing such a program requires understanding of the spatial and temporal distribution of effects to streams from groundwater pumping. A groundwater model developed in the early 2000s by the USGS and OWRD has been used to provide insights into the distribution of streamflow depletion by wells, but lacks spatial resolution in sensitive headwaters and spring areas.The integrated model developed for this project, based largely on the earlier model, has a much finer grid spacing allowing resolution of sensitive headwater streams and important spring areas, and simulates a more complete set of surface processes as well as runoff and groundwater flow. In addition, the integrated model includes improved representation of subsurface geology and explicitly simulates the effects of hydrologically important fault zones not included in the previous model.The upper Deschutes Basin GSFLOW model was calibrated using an iterative trial and error approach using measured water-level elevations (water levels) from 800 wells, 144 of which have time series of 10 or more measurements. Streamflow was calibrated using data from 21 gage locations. At 14 locations where measured flows are heavily influenced by reservoir operations and irrigation diversions, so called “naturalized” flows, with the effects of reservoirs and diversion removed, developed by the Bureau of Reclamation, were used for calibration. Surface energy and moisture processes such as solar radiation, snow accumulation and melting, and evapotranspiration were calibrated using national datasets as well as data from long-term measurement sites in the basin. The calibrated Deschutes GSFLOW model requires daily precipitation, minimum and maximum air temperature data, and monthly data describing groundwater pumping and artificial recharge from leaking irrigation canals (which are a significant source of groundwater recharge).The calibrated model simulates the geographic distribution of hydraulic head over the 5,000 ft range measured in the basin, with a median absolute residual of about 53 ft. Temporal variations in head resulting from climate cycles, pumping, and canal leakage are well simulated over the model area. Simulated daily streamflow matches gaged flows or calculated naturalized flows for streams including the Crooked and Metolius Rivers, and lower parts of the mainstem Deschutes River. Seasonal patterns of runoff are less well fit in some upper basin streams. Annual water balances of streamflow are good over most of the model domain. Model fit and overall capabilities are appropriate for the objectives of the project.The integrated model results confirm findings from other studies and models indicating that most streamflow in the upper Deschutes Basin comes directly from groundwater discharge. The integrated model provides additional insights about the components of streamflow including direct groundwater discharge to streams, interflow, groundwater discharge to the land surface (Dunnian flow), and direct runoff (Hortonian flow). The new model provides improved capability for exploring the timing and distribution of streamflow capture by wells, and the hydrologic response to changes in other external stresses such as canal operation, irrigation, and drought. Because the model uses basic meteorological data as the primary input; and simulates surface energy and moisture balances, groundwater recharge and flow, and all components of streamflow; it is well suited for exploring the hydrologic response to climate change, although no such simulations are included in this report.The model was developed as a tool for future application; however, example simulations are provided in this report. In the example simulations, the model is used to explore the influence of well location and geologic structure on stream capture by pumping wells. Wells were simulated at three locations within a 12-mi area close to known groundwater discharge areas and crossed by a regional fault zone. Simulations indicate that the magnitude and timing of stream capture from pumping is largely controlled by the geographic location of the wells, but that faults can have a large influence on the propagation of pumping stresses.

SWOT Oceanography and Hydrology Data Product Simulators

NASA Technical Reports Server (NTRS)

Peral, Eva; Rodriguez, Ernesto; Fernandez, Daniel Esteban; Johnson, Michael P.; Blumstein, Denis

2013-01-01

The proposed Surface Water and Ocean Topography (SWOT) mission would demonstrate a new measurement technique using radar interferometry to obtain wide-swath measurements of water elevation at high resolution over ocean and land, addressing the needs of both the hydrology and oceanography science communities. To accurately evaluate the performance of the proposed SWOT mission, we have developed several data product simulators at different levels of fidelity and complexity.

Quantifying energy and water fluxes in dry dune ecosystems of the Netherlands

NASA Astrophysics Data System (ADS)

Voortman, B. R.; Bartholomeus, R. P.; van der Zee, S. E. A. T. M.; Bierkens, M. F. P.; Witte, J. P. M.

2015-09-01

Coastal and inland dunes provide various ecosystem services that are related to groundwater, such as drinking water production and biodiversity. To manage groundwater in a sustainable manner, knowledge of actual evapotranspiration (ETa) for the various land covers in dunes is essential. Aiming at improving the parameterization of dune vegetation in hydrometeorological models, this study explores the magnitude of energy and water fluxes in an inland dune ecosystem in the Netherlands. Hydrometeorological measurements were used to parameterize the Penman-Monteith evapotranspiration model for four different surfaces: bare sand, moss, grass and heather. We found that the net longwave radiation (Rnl) was the largest energy flux for most surfaces during daytime. However, modeling this flux by a calibrated FAO-56 Rnl model for each surface and for hourly time steps was unsuccessful. Our Rnl model, with a novel submodel using solar elevation angle and air temperature to describe the diurnal pattern in radiative surface temperature, improved Rnl simulations considerably. Model simulations of evaporation from moss surfaces showed that the modulating effect of mosses on the water balance is species-dependent. We demonstrate that dense moss carpets (Campylopus introflexus) evaporate more (5 %, +14 mm) than bare sand (total of 258 mm in 2013), while more open-structured mosses (Hypnum cupressiforme) evaporate less (-30 %, -76 mm) than bare sand. Additionally, we found that a drought event in the summer of 2013 showed a pronounced delayed signal on lysimeter measurements of ETa for the grass and heather surfaces, respectively. Due to the desiccation of leaves after the drought event, and their feedback on the surface resistance, the potential evapotranspiration in the year 2013 dropped by 9 % (-37 mm) and 10 % (-61 mm) for the grass and heather surfaces, respectively, which subsequently led to lowered ETa of 8 % (-29 mm) and 7 % (-29 mm). These feedbacks are of importance for water resources, especially during a changing climate with an increasing number of drought days. Therefore, such feedbacks need to be integrated into a coupled plant physiological and hydrometeorological model to accurately simulate ETa. In addition, our study showed that groundwater recharge in dunes can be increased considerably by promoting moss vegetation, especially of open-structured moss species.

Controlling Factors of the Surface Energy and Water Balances in cities located in cold climate regions

NASA Astrophysics Data System (ADS)

Järvi, L.; Grimmond, S. B.; Christen, A.; McFadden, J. P.; Strachan, I. B.

2016-12-01

Urban effects on climate are often pronounced in winter due to large anthropogenic heat releases and differences in snow cover between urban and surrounding rural areas. In this study, we simulate energy and water balances in cities characterized by cold winter climates with snow. Eleven urban sites from Helsinki (Finland), Basel (Switzerland), Montreal (Canada) and Minneapolis (USA) are analysed. The sites were selected based on the availability of either measured turbulent fluxes (from eddy covariance) or surface runoff to be used for model evaluation. The sites vary with respect to land cover fractions, irrigation habits and population densities. For example, the plan area fraction of impervious surface varies from 5% in Minneapolis to 84% in Basel. To simulate urban energy and water balances, we use the Surface Urban Energy and Water balance Scheme (SUEWS) model, which has been designed to minimize the number of required input variables and model parameters. For each site, the model is run in an offline mode using measured hourly meteorological data with a time step of 5-min. As the modelled time periods range from one (Basel) to 7.5 years (Helsinki), a wide range of meteorological conditions occur. Our results show how both evaporation and surface runoff are highly dependent on the fraction of impervious surface cover (r > |0.8|) during snow-free periods. However, high year-to-year variability in simulated evaporation and runoff indicates that climatological factors are also important. In winter, the amount and duration of snow cover become import controlling factor in determining the two components of water balance. The shorter the snow cover period is, the larger the cumulative runoff tends to be. Thus, our results suggest that warmer winters with less snow will increase the stress on drainage systems and modify the urban ecosystem via changes in evaporation and Bowen ratio. Also, our results indicate that simply using the fraction of impervious or pervious surfaces when estimating the surface runoff at different sites is not sufficient, but rather inter-annual variability in climatology also needs to be considered.

A precipitation-runoff model for analysis of the effects of water withdrawals on streamflow, Ipswich River basin, Massachusetts

USGS Publications Warehouse

Zarriello, Phillip J.; Ries, Kernell G.

2000-01-01

Water withdrawals from the 155-square-mile Ipswich River Basin in northeastern Massachusetts affect aquatic habitat, water quality, and recreational use of the river. To better understand the effects of these withdrawals on streamflow, particularly low flow, the Hydrological Simulation Program-FORTRAN (HSPF) was used to develop a watershed-scale precipitation-runoff model of the Ipswich River to simulate its hydrology and complex water-use patterns.An analytical solution was used to compute time series of streamflow depletions resulting from ground-water withdrawals at wells. The flow depletions caused by pumping from the wells were summed along with any surface-water withdrawals to calculate the total withdrawal along a stream reach. The water withdrawals, records of precipitation, and streamflow records on the Ipswich River at South Middleton and at Ipswich for the period 1989?93 were used to calibrate the model. Model-fit analysis indicates that the simulated flows matched observed flows over a wide range of conditions; at a minimum, the coefficient of model-fit efficiency indicates that the model explained 79 percent of the variance in the observed daily flow.Six alternative water-withdrawal and land-use scenarios were simulated with the model. Three scenarios were examined for the 1989?93 calibration period, and three scenarios were examined for the 1961?95 period to test alternative withdrawals and land use over a wider range of climatic conditions, and to compute 1-, 7-, and 30-day low-flow frequencies using a log-Pearson Type III analysis. Flow-duration curves computed from results of the 1989?93 simulations indicate that, at the South Middleton and Ipswich gaging stations, streamflows when no water withdrawals are being made are nearly identical to streamflows when no ground-water withdrawals are made. Streamflow under no water withdrawals at both stations are about an order of magnitude larger at the 99.8 percent exceedence probability than simulations with only ground-water withdrawals. Long-term simulations indicate that the differences between streamflow with no water withdrawals and average 1989?93 water withdrawals is similar to the difference between simulations for the same water-use conditions made for the 1989?93 period at both sites. The 7-day, 10-year low-flow (7Q10, a widely used regulatory statistic) at the South Middleton station was 4.1 cubic feet per second (ft3/s) with no water withdrawals and 1991 land use, 5.8 ft3/s no withdrawals and undeveloped land, and 0.54 ft3/s with average 1989?93 water withdrawals and 1991 land use. The 7Q10 at the Ipswich station was about 8.3 ft3/s for simulations with no water withdrawals for both the 1991 land use and the undeveloped land conditions, and 2.7 ft3/s for simulations with average 1989?93 water withdrawals and 1991 land use. Simulation results indicate that surface-water withdrawals have little effect on the duration and frequency of low flows, but the cumulative ground-water withdrawals substantially decrease low flows.

Effects of anthropogenic groundwater exploitation on land surface processes: A case study of the Haihe River Basin, Northern China

NASA Astrophysics Data System (ADS)

Xie, Z.; Zou, J.; Qin, P.; Sun, Q.

2014-12-01

In this study, we incorporated a groundwater exploitation scheme into the land surface model CLM3.5 to investigate the effects of the anthropogenic exploitation of groundwater on land surface processes in a river basin. Simulations of the Haihe River Basin in northern China were conducted for the years 1965-2000 using the model. A control simulation without exploitation and three exploitation simulations with different water demands derived from socioeconomic data related to the Basin were conducted. The results showed that groundwater exploitation for human activities resulted in increased wetting and cooling effects at the land surface and reduced groundwater storage. A lowering of the groundwater table, increased upper soil moisture, reduced 2 m air temperature, and enhanced latent heat flux were detected by the end of the simulated period, and the changes at the land surface were related linearly to the water demands. To determine the possible responses of the land surface processes in extreme cases (i.e., in which the exploitation process either continued or ceased), additional hypothetical simulations for the coming 200 years with constant climate forcing were conducted, regardless of changes in climate. The simulations revealed that the local groundwater storage on the plains could not contend with high-intensity exploitation for long if the exploitation process continues at the current rate. Changes attributable to groundwater exploitation reached extreme values and then weakened within decades with the depletion of groundwater resources and the exploitation process will therefore cease. However, if exploitation is stopped completely to allow groundwater to recover, drying and warming effects, such as increased temperature, reduced soil moisture, and reduced total runoff, would occur in the Basin within the early decades of the simulation period. The effects of exploitation will then gradually disappear, and the land surface variables will approach the natural state and stabilize at different rates. Simulations were also conducted for cases in which exploitation either continues or ceases using future climate scenario outputs from a general circulation model. The resulting trends were almost the same as those of the simulations with constant climate forcing.

Corrosive microenvironments at lead solder surfaces arising from galvanic corrosion with copper pipe.

PubMed

Nguyen, Caroline K; Stone, Kendall R; Dudi, Abhijeet; Edwards, Marc A

2010-09-15

As stagnant water contacts copper pipe and lead solder (simulated soldered joints), a corrosion cell is formed between the metals in solder (Pb, Sn) and the copper. If the resulting galvanic current exceeds about 2 μA/cm(2), a highly corrosive microenvironment can form at the solder surface, with pH < 2.5 and chloride concentrations at least 11 times higher than bulk water levels. Waters with relatively high chloride tend to sustain high galvanic currents, preventing passivation of the solder surface, and contributing to lead contamination of potable water supplies. The total mass of lead corroded was consistent with predictions based on the galvanic current, and lead leaching to water was correlated with galvanic current. If the concentration of sulfate in the water increased relative to chloride, galvanic currents and associated lead contamination could be greatly reduced, and solder surfaces were readily passivated.

Flood recovery maps for the White River in Bethel, Stockbridge, and Rochester, Vermont, and the Tweed River in Stockbridge and Pittsfield, Vermont, 2014

USGS Publications Warehouse

Olson, Scott A.

2015-01-01

Eighteen high-water marks from Tropical Storm Irene were available along the studied reaches. The discharges in the Tropical Storm Irene HEC–RAS model were adjusted so that the resulting water-surface elevations matched the high-water mark elevations along the study reaches. This allowed for an estimation of the water-surface profile throughout the study area resulting from Tropical Storm Irene. From a comparison of the estimated water-surface profile of Tropical Storm Irene to the water-surface profiles of the 1- and 0.2-percent AEP floods, it was determined that the high-water elevations resulting from Tropical Storm Irene exceeded the estimated 1-percent AEP flood throughout the White River and Tweed River study reaches and exceeded the estimated 0.2-percent AEP flood in 16.7 of the 28.6 study reach miles. The simulated water-surface profiles were then combined with a geographic information system digital elevation model derived from light detection and ranging (lidar) data having a 18.2-centimeter vertical accuracy at the 95-percent confidence level and 1-meter horizontal resolution to delineate the area flooded for each water-surface profile.

Bioinspired Surface Treatments for Improved Decontamination: Commercial Products

DTIC Science & Technology

2017-07-28

simulants paraoxon, methyl salicylate, dimethyl methylphosphate, and diisopropyl fluorophosphates following treatment of contaminated surfaces with a...treatment of contaminated surfaces with a soapy water solution is reported along with droplet diffusion on the surfaces and wetting angles...Defense Program (CBDP) seeks to provide protection of forces in a contaminated environment including contamination avoidance, individual protection

Discrete Fractional Component Monte Carlo Simulation Study of Dilute Nonionic Surfactants at the Air-Water Interface.

PubMed

Yoo, Brian; Marin-Rimoldi, Eliseo; Mullen, Ryan Gotchy; Jusufi, Arben; Maginn, Edward J

2017-09-26

We present a newly developed Monte Carlo scheme to predict bulk surfactant concentrations and surface tensions at the air-water interface for various surfactant interfacial coverages. Since the concentration regimes of these systems of interest are typically very dilute (≪10 -5 mol. frac.), Monte Carlo simulations with the use of insertion/deletion moves can provide the ability to overcome finite system size limitations that often prohibit the use of modern molecular simulation techniques. In performing these simulations, we use the discrete fractional component Monte Carlo (DFCMC) method in the Gibbs ensemble framework, which allows us to separate the bulk and air-water interface into two separate boxes and efficiently swap tetraethylene glycol surfactants C 10 E 4 between boxes. Combining this move with preferential translations, volume biased insertions, and Wang-Landau biasing vastly enhances sampling and helps overcome the classical "insertion problem", often encountered in non-lattice Monte Carlo simulations. We demonstrate that this methodology is both consistent with the original molecular thermodynamic theory (MTT) of Blankschtein and co-workers, as well as their recently modified theory (MD/MTT), which incorporates the results of surfactant infinite dilution transfer free energies and surface tension calculations obtained from molecular dynamics simulations.

Modeling river discharge and sediment transport in the Wax Lake-Atchafalaya basin with remote sensing parametrization.

NASA Astrophysics Data System (ADS)

Simard, M.; Liu, K.; Denbina, M. W.; Jensen, D.; Rodriguez, E.; Liao, T. H.; Christensen, A.; Jones, C. E.; Twilley, R.; Lamb, M. P.; Thomas, N. A.

2017-12-01

Our goal is to estimate the fluxes of water and sediments throughout the Wax Lake-Atchafalaya basin. This was achieved by parametrization of a set of 1D (HEC-RAS) and 2D (DELFT3D) hydrology models with state of the art remote sensing measurements of water surface elevation, water surface slope and total suspended sediment (TSS) concentrations. The model implementations are spatially explicit, simulating river currents, lateral flows to distributaries and marshes, and spatial variations of sediment concentrations. Three remote sensing instruments were flown simultaneously to collect data over the Wax Lake-Atchafalaya basin, and along with in situ field data. A Riegl Lidar was used to measure water surface elevation and slope, while the UAVSAR L-band radar collected data in repeat-pass interferometric mode to measure water level change within adjacent marshes and islands. These data were collected several times as the tide rose and fell. AVRIS-NG instruments measured water surface reflectance spectra, used to estimate TSS. Bathymetry was obtained from sonar transects and water level changes were recorded by 19 water level pressure transducers. We used several Acoustic Doppler Current Profiler (ADCP) transects to estimate river discharge. The remotely sensed measurements of water surface slope were small ( 1cm/km) and varied slightly along the channel, especially at the confluence with bayous and the intra-coastal waterway. The slope also underwent significant changes during the tidal cycle. Lateral fluxes to island marshes were mainly observed by UAVSAR close to the distributaries. The extensive remote sensing measurements showed significant disparity with the hydrology model outputs. Observed variations in water surface slopes were unmatched by the model and tidal wave propagation was much faster than gauge measurements. The slope variations were compensated for in the models by tuning local lateral fluxes, bathymetry and riverbed friction. Overall, the simpler 1D model could best simulate observed tidal wave propagation and water surface slope. The complexity of the 2D model requires further quantification of parameter sensitivity and improvement of the parametrization routine.

A Water Temperature Simulation Model for Rice Paddies With Variable Water Depths

NASA Astrophysics Data System (ADS)

Maruyama, Atsushi; Nemoto, Manabu; Hamasaki, Takahiro; Ishida, Sachinobu; Kuwagata, Tsuneo

2017-12-01

A water temperature simulation model was developed to estimate the effects of water management on the thermal environment in rice paddies. The model was based on two energy balance equations: for the ground and for the vegetation, and considered the water layer and changes in the aerodynamic properties of its surface with water depth. The model was examined with field experiments for water depths of 0 mm (drained conditions) and 100 mm (flooded condition) at two locations. Daily mean water temperatures in the flooded condition were mostly higher than in the drained condition in both locations, and the maximum difference reached 2.6°C. This difference was mainly caused by the difference in surface roughness of the ground. Heat exchange by free convection played an important role in determining water temperature. From the model simulation, the temperature difference between drained and flooded conditions was more apparent under low air temperature and small leaf area index conditions; the maximum difference reached 3°C. Most of this difference occurred when the range of water depth was lower than 50 mm. The season-long variation in modeled water temperature showed good agreement with an observation data set from rice paddies with various rice-growing seasons, for a diverse range of water depths (root mean square error of 0.8-1.0°C). The proposed model can estimate water temperature for a given water depth, irrigation, and drainage conditions, which will improve our understanding of the effect of water management on plant growth and greenhouse gas emissions through the thermal environment of rice paddies.

UNSAT-H Version 2. 0: Unsaturated soil water and heat flow model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fayer, M.J.; Jones, T.L.

1990-04-01

This report documents UNSAT-H Version 2.0, a model for calculating water and heat flow in unsaturated media. The documentation includes the bases for the conceptual model and its numerical implementation, benchmark test cases, example simulations involving layered soils and plant transpiration, and the code listing. Waste management practices at the Hanford Site have included disposal of low-level wastes by near-surface burial. Predicting the future long-term performance of any such burial site in terms of migration of contaminants requires a model capable of simulating water flow in the unsaturated soils above the buried waste. The model currently used to meet thismore » need is UNSAT-H. This model was developed at Pacific Northwest Laboratory to assess water dynamics of near-surface, waste-disposal sites at the Hanford Site. The code is primarily used to predict deep drainage as a function of such environmental conditions as climate, soil type, and vegetation. UNSAT-H is also used to simulate the effects of various practices to enhance isolation of wastes. 66 refs., 29 figs., 7 tabs.« less

Modeling seasonal variability of fecal coliform in natural surface waters using the modified SWAT

NASA Astrophysics Data System (ADS)

Cho, Kyung Hwa; Pachepsky, Yakov A.; Kim, Minjeong; Pyo, JongCheol; Park, Mi-Hyun; Kim, Young Mo; Kim, Jung-Woo; Kim, Joon Ha

2016-04-01

Fecal coliforms are indicators of pathogens and thereby, understanding of their fate and transport in surface waters is important to protect drinking water sources and public health. We compiled fecal coliform observations from four different sites in the USA and Korea and found a seasonal variability with a significant connection to temperature levels. In all observations, fecal coliform concentrations were relatively higher in summer and lower during the winter season. This could be explained by the seasonal dominance of growth or die-off of bacteria in soil and in-stream. Existing hydrologic models, however, have limitations in simulating the seasonal variability of fecal coliform. Soil and in-stream bacterial modules of the Soil and Water Assessment Tool (SWAT) model are oversimplified in that they exclude simulations of alternating bacterial growth. This study develops a new bacteria subroutine for the SWAT in an attempt to improve its prediction accuracy. We introduced critical temperatures as a parameter to simulate the onset of bacterial growth/die-off and to reproduce the seasonal variability of bacteria. The module developed in this study will improve modeling for environmental management schemes.

Mimicking coarse-grained simulations without coarse-graining: enhanced sampling by damping short-range interactions.

PubMed

Wei, Dongshan; Wang, Feng

2010-08-28

The damped-short-range-interaction (DSRI) method is proposed to mimic coarse-grained simulations by propagating an atomistic scale system on a smoothed potential energy surface. The DSRI method has the benefit of enhanced sampling provided by a typical coarse-grained simulation without the need to perform coarse-graining. Our method was used to simulate liquid water, alanine dipeptide folding, and the self-assembly of dimyristoylphosphatidylcholine lipid. In each case, our method appreciably accelerated the dynamics without significantly changing the free energy surface. Additional insights from DSRI simulations and the promise of coupling our DSRI method with Hamiltonian replica-exchange molecular dynamics are discussed.

Mimicking coarse-grained simulations without coarse-graining: Enhanced sampling by damping short-range interactions

NASA Astrophysics Data System (ADS)

Wei, Dongshan; Wang, Feng

2010-08-01

The damped-short-range-interaction (DSRI) method is proposed to mimic coarse-grained simulations by propagating an atomistic scale system on a smoothed potential energy surface. The DSRI method has the benefit of enhanced sampling provided by a typical coarse-grained simulation without the need to perform coarse-graining. Our method was used to simulate liquid water, alanine dipeptide folding, and the self-assembly of dimyristoylphosphatidylcholine lipid. In each case, our method appreciably accelerated the dynamics without significantly changing the free energy surface. Additional insights from DSRI simulations and the promise of coupling our DSRI method with Hamiltonian replica-exchange molecular dynamics are discussed.

Simulation of interaction between ground water in an alluvial aquifer and surface water in a large braided river

USGS Publications Warehouse

Leake, S.A.; Lilly, M.R.

1995-01-01

The Fairbanks, Alaska, area has many contaminated sites in a shallow alluvial aquifer. A ground-water flow model is being developed using the MODFLOW finite-difference ground-water flow model program with the River Package. The modeled area is discretized in the horizontal dimensions into 118 rows and 158 columns of approximately 150-meter square cells. The fine grid spacing has the advantage of providing needed detail at the contaminated sites and surface-water features that bound the aquifer. However, the fine spacing of cells adds difficulty to simulating interaction between the aquifer and the large, braided Tanana River. In particular, the assignment of a river head is difficult if cells are much smaller than the river width. This was solved by developing a procedure for interpolating and extrapolating river head using a river distance function. Another problem is that future transient simulations would require excessive numbers of input records using the current version of the River Package. The proposed solution to this problem is to modify the River Package to linearly interpolate river head for time steps within each stress period, thereby reducing the number of stress periods required.

Sensitivity of land surface modeling to parameters: An uncertainty quantification method applied to the Community Land Model

NASA Astrophysics Data System (ADS)

Ricciuto, D. M.; Mei, R.; Mao, J.; Hoffman, F. M.; Kumar, J.

2015-12-01

Uncertainties in land parameters could have important impacts on simulated water and energy fluxes and land surface states, which will consequently affect atmospheric and biogeochemical processes. Therefore, quantification of such parameter uncertainties using a land surface model is the first step towards better understanding of predictive uncertainty in Earth system models. In this study, we applied a random-sampling, high-dimensional model representation (RS-HDMR) method to analyze the sensitivity of simulated photosynthesis, surface energy fluxes and surface hydrological components to selected land parameters in version 4.5 of the Community Land Model (CLM4.5). Because of the large computational expense of conducting ensembles of global gridded model simulations, we used the results of a previous cluster analysis to select one thousand representative land grid cells for simulation. Plant functional type (PFT)-specific uniform prior ranges for land parameters were determined using expert opinion and literature survey, and samples were generated with a quasi-Monte Carlo approach-Sobol sequence. Preliminary analysis of 1024 simulations suggested that four PFT-dependent parameters (including slope of the conductance-photosynthesis relationship, specific leaf area at canopy top, leaf C:N ratio and fraction of leaf N in RuBisco) are the dominant sensitive parameters for photosynthesis, surface energy and water fluxes across most PFTs, but with varying importance rankings. On the other hand, for surface ans sub-surface runoff, PFT-independent parameters, such as the depth-dependent decay factors for runoff, play more important roles than the previous four PFT-dependent parameters. Further analysis by conditioning the results on different seasons and years are being conducted to provide guidance on how climate variability and change might affect such sensitivity. This is the first step toward coupled simulations including biogeochemical processes, atmospheric processes or both to determine the full range of sensitivity of Earth system modeling to land-surface parameters. This can facilitate sampling strategies in measurement campaigns targeted at reduction of climate modeling uncertainties and can also provide guidance on land parameter calibration for simulation optimization.

The effects of solvent on the conformation and the collective motions of protein: Normal mode analysis and molecular dynamics simulations of melittin in water and in vacuum

NASA Astrophysics Data System (ADS)

Kitao, Akio; Hirata, Fumio; Gō, Nobuhiro

1991-12-01

The effects of solvent on the conformation and dynamics of protein is studied by computer simulation. The dynamics is studied by focusing mainly on collective motions of the protein molecule. Three types of simulation, normal mode analysis, molecular dynamics in vacuum, and molecular dynamics in water are applied to melittin, the major component of bee venom. To define collective motions principal, component analysis as well as normal mode analysis has been carried out. The principal components with large fluctuation amplitudes have a very good correspondence with the low-frequency normal modes. Trajectories of the molecular dynamics simulation are projected onto the principal axes. From the projected motions time correlation functions are calculated. The results indicate that the very-low-frequency modes, whose frequencies are less than ≈ 50 cm -1, are overdamping in water with relaxation times roushly twice as long as the period of the oscillatory motion. Effective Langevin mode analysis is carried out by using the friction coefficient matrix determined from the velocity correlation function calculated from the molecular dynamics trajectory in water. This analysis reproduces the results of the simulation in water reasonably well. The presence of the solvent water is found also to affect the shape of the potential energy surface in such a way that it produces many local minima with low-energy barriers in between, the envelope of which is given by the surface in vacuum. Inter-minimum transitions endow the conformational dynamics of proteins in water another diffusive character, which already exists in the intra-minimum collective motions.

Development of a simulation of the surficial groundwater system for the CONUS

NASA Astrophysics Data System (ADS)

Zell, W.; Sanford, W. E.

2016-12-01

Water resource and environmental managers across the country face a variety of questions involving groundwater availability and/or groundwater transport pathways. Emerging management questions require prediction of groundwater response to changing climate regimes (e.g., how drought-induced water-table recession may degrade near-stream vegetation and result in increased wildfire risks), while existing questions can require identification of current groundwater contributions to surface water (e.g., groundwater linkages between landscape contaminant inputs and receiving streams may help explain in-stream phenomena such as fish intersex). At present, few national-coverage simulation tools exist to help characterize groundwater contributions to receiving streams and predict potential changes in base-flow regimes under changing climate conditions. We will describe the Phase 1 development of a simulation of the water table and shallow groundwater system for the entire CONUS. We use national-scale datasets such as the National Recharge Map and the Map Database for Surficial Materials in the CONUS to develop groundwater flow (MODFLOW) and transport (MODPATH) models that are calibrated against groundwater level and stream elevation data from NWIS and NHD, respectively. Phase 1 includes the development of a national transmissivity map for the surficial groundwater system and examines the impact of model-grid resolution on the simulated steady-state discharge network (and associated recharge areas) and base-flow travel time distributions for different HUC scales. In the course of developing the transmissivity map we show that transmissivity in fractured bedrock systems is dependent on depth to water. Subsequent phases of this work will simulate water table changes at a monthly time step (using MODIS-dependent recharge estimates) and serve as a critical complement to surface-water-focused USGS efforts to provide national coverage hydrologic modeling tools.

A flexible hydrological warning system in Denmark for real-time surface water and groundwater simulations

NASA Astrophysics Data System (ADS)

He, Xin; Stisen, Simon; Wiese, Marianne B.; Jørgen Henriksen, Hans

2015-04-01

In Denmark, increasing focus on extreme weather events has created considerable demand for short term forecasts and early warnings in relation to groundwater and surface water flooding. The Geological Survey of Denmark and Greenland (GEUS) has setup, calibrated and applied a nationwide water resources model, the DK-Model, primarily for simulating groundwater and surface water flows and groundwater levels during the past 20 years. So far, the DK-model has only been used in offline historical and future scenario simulations. Therefore, challenges arise in operating such a model for online forecasts and early warnings, which requires access to continuously updated observed climate input data and forecast data of precipitation, temperature and global radiation for the next 48 hours or longer. GEUS has a close collaboration with the Danish Meteorological Institute in order to test and enable this data input for the DK model. Due to the comprehensive physical descriptions of the DK-Model, the simulation results can potentially be any component of the hydrological cycle within the models domain. Therefore, it is important to identify which results need to be updated and saved in the real-time mode, since it is not computationally economical to save every result considering the heavy load of data. GEUS have worked closely with the end-users and interest groups such as water planners and emergency managers from the municipalities, water supply and waste water companies, consulting companies and farmer organizations, in order to understand their possible needs for real time simulation and monitoring of the nationwide water cycle. This participatory process has been supported by a web based questionnaire survey, and a workshop that connected the model developers and the users. For qualifying the stakeholder engagement, GEUS has selected a representative catchment area (Skjern River) for testing and demonstrating a prototype of the web based hydrological warning system at the workshop, and illustrated simulated groundwater levels, streamflow and water content in the root zone. The webpages can be tailor-made to meet the requirements of the end-users and also enable flexibility to extend while the users' demand changes. The active involvement of stakeholders in the workshop provided very valuable insights and feedbacks for GEUS, relevant for the future development of the nationwide real-time modeling and water cycle monitoring system for Denmark, including possible linking to early warning and real-time forecasting systems operating at the local scale.

Simulation of the shallow groundwater-flow system in the Forest County Potawatomi Community, Forest County, Wisconsin

USGS Publications Warehouse

Fienen, Michael N.; Saad, David A.; Juckem, Paul F.

2013-01-01

The shallow groundwater system in the Forest County Potawatomi Comminity, Forest County, Wisconsin, was simulated by expanding and recalibrating a previously calibrated regional model. The existing model was updated using newly collected water-level measurements, inclusion of surface-water features beyond the previous near-field boundary, and refinements to surface-water features. The updated model then was used to calculate the area contributing recharge for seven existing and three proposed pumping locations on lands of the Forest County Potawatomi Community. The existing wells were the subject of a 2004 source-water evaluation in which areas contributing recharge were calculated using the fixed-radius method. The motivation for the present (2012) project was to improve the level of detail of areas contributing recharge for the existing wells and to provide similar analysis for the proposed wells. Delineated 5- and 10-year areas contributing recharge for existing and proposed wells extend from the areas of pumping to delineate the area at the surface contributing recharge to the wells. Steady-state pumping was simulated for two scenarios: a base-pumping scenario using pumping rates that reflect what the Community currently (2012) pumps (or plans to in the case of proposed wells), and a high-pumping scenario in which the rate was set to the maximum expected from wells installed in this area, according to the Forest County Potawatomi Community Natural Resources Department. In general, the 10-year areas contributing recharge did not intersect surface-water bodies. The 5- and 10-year areas contributing recharge simulated at the maximum pumping rate at Bug Lake Road may intersect Bug Lake. At the casino near the Town of Carter, Wisconsin, the 10-year areas contributing recharge intersect infiltration ponds. At the Devils Lake and Lois Crow Drive wells, areas contributing recharge are near cultural features, including residences.

Simulation and validation of concentrated subsurface lateral flow paths in an agricultural landscape

NASA Astrophysics Data System (ADS)

Zhu, Q.; Lin, H. S.

2009-08-01

The importance of soil water flow paths to the transport of nutrients and contaminants has long been recognized. However, effective means of detecting concentrated subsurface flow paths in a large landscape are still lacking. The flow direction and accumulation algorithm based on single-direction flow algorithm (D8) in GIS hydrologic modeling is a cost-effective way to simulate potential concentrated flow paths over a large area once relevant data are collected. This study tested the D8 algorithm for simulating concentrated lateral flow paths at three interfaces in soil profiles in a 19.5-ha agricultural landscape in central Pennsylvania, USA. These interfaces were (1) the interface between surface plowed layers of Ap1 and Ap2 horizons, (2) the interface with subsoil water-restricting clay layer where clay content increased to over 40%, and (3) the soil-bedrock interface. The simulated flow paths were validated through soil hydrologic monitoring, geophysical surveys, and observable soil morphological features. The results confirmed that concentrated subsurface lateral flow occurred at the interfaces with the clay layer and the underlying bedrock. At these two interfaces, the soils on the simulated flow paths were closer to saturation and showed more temporally unstable moisture dynamics than those off the simulated flow paths. Apparent electrical conductivity in the soil on the simulated flow paths was elevated and temporally unstable as compared to those outside the simulated paths. The soil cores collected from the simulated flow paths showed significantly higher Mn content at these interfaces than those away from the simulated paths. These results suggest that (1) the D8 algorithm is useful in simulating possible concentrated subsurface lateral flow paths if used with appropriate threshold value of contributing area and sufficiently detailed digital elevation model (DEM); (2) repeated electromagnetic surveys can reflect the temporal change of soil water storage and thus is a useful indicator of possible subsurface flow path over a large area; and (3) observable Mn distribution in soil profiles can be used as a simple indicator of water flow paths in soils and over the landscape; however, it does require sufficient soil sampling (by excavation or augering) to possibly infer landscape-scale subsurface flow paths. In areas where subsurface interface topography varies similarly with surface topography, surface DEM can be used to simulate potential subsurface lateral flow path reasonably so the cost associated with obtaining depth to subsurface water-restricting layer can be minimized.

Degradation of artificial sweeteners via direct and indirect photochemical reactions.

PubMed

Perkola, Noora; Vaalgamaa, Sanna; Jernberg, Joonas; Vähätalo, Anssi V

2016-07-01

We studied the direct and indirect photochemical reactivity of artificial sweeteners acesulfame, saccharin, cyclamic acid and sucralose in environm entally relevant dilute aqueous solutions. Aqueous solutions of sweeteners were irradiated with simulated solar radiation (>290 nm; 96 and 168 h) or ultraviolet radiation (UVR; up to 24 h) for assessing photochemical reactions in surface waters or in water treatment, respectively. The sweeteners were dissolved in deionised water for examination of direct photochemical reactions. Direct photochemical reactions degraded all sweeteners under UVR but only acesulfame under simulated solar radiation. Acesulfame was degraded over three orders of magnitude faster than the other sweeteners. For examining indirect photochemical reactions, the sweeteners were dissolved in surface waters with indigenous dissolved organic matter or irradiated with aqueous solutions of nitrate (1 mg N/L) and ferric iron (2.8 mg Fe/L) introduced as sensitizers. Iron enhanced the photodegradation rates but nitrate and dissolved organic matter did not. UVR transformed acesulfame into at least three products: iso-acesulfame, hydroxylated acesulfame and hydroxypropanyl sulfate. Photolytic half-life was one year for acesulfame and more than several years for the other sweeteners in surface waters under solar radiation. Our study shows that the photochemical reactivity of commonly used artificial sweeteners is variable: acesulfame may be sensitive to photodegradation in surface waters, while saccharin, cyclamic acid and sucralose degrade very slowly even under the energetic UVR commonly used in water treatment.

Simulated hydrologic effects of possible ground-water and surface-water management alternatives in and near the Platte River, south-central Nebraska

USGS Publications Warehouse

Burns, Alan W.

1981-01-01

Digital computer models were developed and used to simulate the hydrologic effects of hypothetical water-management alternatives on the wetland habitat area near Grand Island, Nebr. Areally distributed recharge to and discharge from the aquifer system adjacent to the Platte River between Overton and Grand Island were computed for four hypothetical water-management alternatives. Using stream-aquifer response functions, the stream depletions resulting from the different alternatives ranged from 53,000 acre-feet per year for increased surface-water irrigation to 177,000 acre-feet per year for increased ground-water pumpage. Current conditions would result in stream depletions of 125,000 acre-feet per year. Using the relationship between discharge and river stage, frequency curves of the stage in the river near the wildlife habitat area were computed using a 50-year sequence of historical streamflow at Overton, minus the stream depletions resulting from various management practices. For the management alternatives previously discussed, differences in the stage-frequency curves were minimal. For comparative purposes, three additional water-management alternatives whose application would change the incoming streamflow at Overton were simulated. Although in these alternatives the amounts of water that were diverted or imported were similar to the amounts in the previous alternatives, their effects on the stage-frequency curves were much more dramatic. (USGS)

A Laboratory Study of a Water Surface in Response to Rainfall

NASA Astrophysics Data System (ADS)

Liu, Ren; Liu, Xinan; Duncan, James

2016-11-01

The shape of a water surface in response to the impact of raindrops is studied experimentally in a 1.22-m-by-1.22-m water pool with a water depth of 0.3 m. Simulated raindrops are generated by an array of 22-gauge hypodermic needles that are attached to the bottom of an open-surface water tank. The tank is connected to a 2D translation stage to provide a small-radius horizontal circular or oval motion to the needles, thus avoiding repeated drop impacts at the same location under each needle. The drop diameter is about 2.6 mm and the height of the water tank above the water surface of the pool is varied from 1 m to 4.8 m to provide different impact velocities. The water surface features including stalks, crowns and ring waves are measured with a cinematic laser-induced- fluorescence (LIF) technique. It is found that the average stalk height is strongly correlated to the impact velocities of raindrops and the phase speeds of ring waves inside the rain field are different from that measured outside the rain field.

Fast Photon Monte Carlo for Water Cherenkov Detectors

NASA Astrophysics Data System (ADS)

Latorre, Anthony; Seibert, Stanley

2012-03-01

We present Chroma, a high performance optical photon simulation for large particle physics detectors, such as the water Cerenkov far detector option for LBNE. This software takes advantage of the CUDA parallel computing platform to propagate photons using modern graphics processing units. In a computer model of a 200 kiloton water Cerenkov detector with 29,000 photomultiplier tubes, Chroma can propagate 2.5 million photons per second, around 200 times faster than the same simulation with Geant4. Chroma uses a surface based approach to modeling geometry which offers many benefits over a solid based modelling approach which is used in other simulations like Geant4.

Solution of AntiSeepage for Mengxi River Based on Numerical Simulation of Unsaturated Seepage

PubMed Central

Ji, Youjun; Zhang, Linzhi; Yue, Jiannan

2014-01-01

Lessening the leakage of surface water can reduce the waste of water resources and ground water pollution. To solve the problem that Mengxi River could not store water enduringly, geology investigation, theoretical analysis, experiment research, and numerical simulation analysis were carried out. Firstly, the seepage mathematical model was established based on unsaturated seepage theory; secondly, the experimental equipment for testing hydraulic conductivity of unsaturated soil was developed to obtain the curve of two-phase flow. The numerical simulation of leakage in natural conditions proves the previous inference and leakage mechanism of river. At last, the seepage control capacities of different impervious materials were compared by numerical simulations. According to the engineering actuality, the impervious material was selected. The impervious measure in this paper has been proved to be effectible by hydrogeological research today. PMID:24707199

Overview of SPH-ALE applications for hydraulic turbines in ANDRITZ Hydro

NASA Astrophysics Data System (ADS)

Rentschler, M.; Marongiu, J. C.; Neuhauser, M.; Parkinson, E.

2018-02-01

Over the past 13 years, ANDRITZ Hydro has developed an in-house tool based on the SPH-ALE method for applications in flow simulations in hydraulic turbines. The initial motivation is related to the challenging simulation of free surface flows in Pelton turbines, where highly dynamic water jets interact with rotating buckets, creating thin water jets traveling inside the housing and possibly causing disturbances on the runner. The present paper proposes an overview of industrial applications allowed by the developed tool, including design evaluation of Pelton runners and casings, transient operation of Pelton units and free surface flows in hydraulic structures.

Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water.

PubMed

Fredon, A; Cuppen, H M

2018-02-21

Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. Especially, saturated, hydrogen-rich molecules are formed through surface chemistry where the interstellar grains act as a meeting place and absorbing energy. Here we present the results of thousands of molecular dynamics simulations to quantify the outcome of an energy dissipation process. Admolecules on top of an amorphous solid water surface have been given translational energy between 0.5 and 5 eV. Three different surface species are considered, CO 2 , H 2 O and CH 4 , spanning a range in binding energies, number of internal degrees of freedom and molecular weight. The results are compared against a previous study using a crystalline water ice surface. Possible outcomes of a dissipation process are adsorption - possibly after long-range diffusion-, desorption and desorption of a surface molecule. The three admolecules were found to bind at different locations on the surface, particularly in terms of height. Water preferably binds on top of the surface, whereas methane fills the nanopores on the surface. This has direct consequences for desorption, travelled distance, and kick-out probabilities. The admolecules are found to frequently travel several tens of angstroms before stabilizing on a binding site, allowing follow-up reactions en route. We present kick-out probabilities and we have been able to quantify the desorption probability which depends on the binding energy of the species, the translational excitation, and a factor that accounts for difference in binding site height. We provide expressions that can be incorporated in astrochemical models to predict grain surface formation and return into the gas phase of these products.

Long-Term Climatic and Anthropogenic Impacts on Streamwater Salinity in New York State: INCA Simulations Offer Cautious Optimism.

PubMed

Gutchess, Kristina; Jin, Li; Ledesma, José L J; Crossman, Jill; Kelleher, Christa; Lautz, Laura; Lu, Zunli

2018-02-06

The long-term application of road salts has led to a rise in surface water chloride (Cl - ) concentrations. While models have been used to assess the potential future impacts of continued deicing practices, prior approaches have not incorporated changes in climate that are projected to impact hydrogeology in the 21st century. We use an INtegrated CAtchment (INCA) model to simulate Cl - concentrations in the Tioughnioga River watershed. The model was run over a baseline period (1961-1990) and climate simulations from a range of GCMs run over three 30-year intervals (2010-2039; 2040-2069; 2070-2099). Model projections suggest that Cl - concentrations in the two river branches will continue to rise for several decades, before beginning to decline around 2040-2069, with all GCM scenarios indicating reductions in snowfall and associated salt applications over the 21st century. The delay in stream response is most likely attributed to climate change and continued contribution of Cl - from aquifers. By 2100, surface water Cl - concentrations will decrease to below 1960s values. Catchments dominated by urban lands will experience a decrease in average surface water Cl - , although moderate compared to more rural catchments.

Ice formation on kaolinite: Insights from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Sosso, Gabriele C.; Tribello, Gareth A.; Zen, Andrea; Pedevilla, Philipp; Michaelides, Angelos

2016-12-01

The formation of ice affects many aspects of our everyday life as well as important technologies such as cryotherapy and cryopreservation. Foreign substances almost always aid water freezing through heterogeneous ice nucleation, but the molecular details of this process remain largely unknown. In fact, insight into the microscopic mechanism of ice formation on different substrates is difficult to obtain even if state-of-the-art experimental techniques are used. At the same time, atomistic simulations of heterogeneous ice nucleation frequently face extraordinary challenges due to the complexity of the water-substrate interaction and the long time scales that characterize nucleation events. Here, we have investigated several aspects of molecular dynamics simulations of heterogeneous ice nucleation considering as a prototypical ice nucleating material the clay mineral kaolinite, which is of relevance in atmospheric science. We show via seeded molecular dynamics simulations that ice nucleation on the hydroxylated (001) face of kaolinite proceeds exclusively via the formation of the hexagonal ice polytype. The critical nucleus size is two times smaller than that obtained for homogeneous nucleation at the same supercooling. Previous findings suggested that the flexibility of the kaolinite surface can alter the time scale for ice nucleation within molecular dynamics simulations. However, we here demonstrate that equally flexible (or non flexible) kaolinite surfaces can lead to very different outcomes in terms of ice formation, according to whether or not the surface relaxation of the clay is taken into account. We show that very small structural changes upon relaxation dramatically alter the ability of kaolinite to provide a template for the formation of a hexagonal overlayer of water molecules at the water-kaolinite interface, and that this relaxation therefore determines the nucleation ability of this mineral.

Evaluating LSM-Based Water Budgets Over a West African Basin Assisted with a River Routing Scheme

NASA Technical Reports Server (NTRS)

Getirana, Augusto C. V.; Boone, Aaron; Peugeot, Christophe

2014-01-01

Within the framework of the African Monsoon Multidisciplinary Analysis (AMMA) Land Surface Model Intercomparison Project phase 2 (ALMIP-2), this study evaluates the water balance simulated by the Interactions between Soil, Biosphere, and Atmosphere (ISBA) over the upper Oum River basin, in Benin, using a mesoscale river routing scheme (RRS). The RRS is based on the nonlinear Muskingum Cunge method coupled with two linear reservoirs that simulate the time delay of both surface runoff and base flow that are produced by land surface models. On the basis of the evidence of a deep water-table recharge in that region,a reservoir representing the deep-water infiltration (DWI) is introduced. The hydrological processes of the basin are simulated for the 2005-08 AMMA field campaign period during which rainfall and stream flow data were intensively collected over the study area. Optimal RRS parameter sets were determined for three optimization experiments that were performed using daily stream flow at five gauges within the basin. Results demonstrate that the RRS simulates stream flow at all gauges with relative errors varying from -22% to 3% and Nash-Sutcliffe coefficients varying from 0.62 to 0.90. DWI varies from 24% to 67% of the base flow as a function of the sub-basin. The relatively simple reservoir DWI approach is quite robust, and further improvements would likely necessitate more complex solutions (e.g., considering seasonality and soil type in ISBA); thus, such modifications are recommended for future studies. Although the evaluation shows that the simulated stream flows are generally satisfactory, further field investigations are necessary to confirm some of the model assumptions.

Simulating Exposure Concentrations of Engineered Nanomaterials in Surface Water Systems: WASP8

EPA Science Inventory

The unique properties of engineered nanomaterials led to their increased production and potential release into the environment. Currently available environmental fate models developed for traditional contaminants are limited in their ability to simulate nanomaterials’ envir...

Simulation of the June 11, 2010, flood along the Little Missouri River near Langley, Arkansas, using a hydrologic model coupled to a hydraulic model

USGS Publications Warehouse

Westerman, Drew A.; Clark, Brian R.

2013-01-01

The results from the precipitation-runoff hydrologic model, the one-dimensional unsteady-state hydraulic model, and a separate two-dimensional model developed as part of a coincident study, each complement the other in terms of streamflow timing, water-surface elevations, and velocities propagated by the June 11, 2010, flood event. The simulated grids for water depth and stream velocity from each model were directly compared by subtracting the one-dimensional hydraulic model grid from the two-dimensional model grid. The absolute mean difference for the simulated water depth was 0.9 foot. Additionally, the absolute mean difference for the simulated stream velocity was 1.9 feet per second.

Quantitatively identifying the roles of interfacial water and solid surface in governing peptide adsorption.

PubMed

Xu, Zhijun; Yang, Xiao; Wei, Qichao; Zhao, Weilong; Cui, Beiliang; Yang, Xiaoning; Sahai, Nita

2018-06-11

Understanding the molecular mechanism of protein adsorption on solids is critical to their applications in materials synthesis and tissue engineering. Though the water phase at the surface/water interface has been recognized as three types: free water in the bulk region, intermediate water phase and surface-bound water layers adjacent to the surface, the roles of the water and surface in determining the protein adsorption are not clearly identified, particularly at the quantitative level. Herein, we provide a methodology involving the combination of microsecond strengthen sampling simulation and force integration to quantitatively characterize the water-induced contribution and the peptide-surface interactions into the adsorption free energy. Using hydroxyapatite and graphene surfaces as examples, we demonstrate how the distinct interfacial features dominate the delicate force balance between these two thermodynamics parameters, leading to surface preference/resistance to peptide adsorption. Specifically, the water layer provides sustained repelling force against peptide adsorption, as indicated by a monotonic increase in the water-induced free energy profile, whereas the contribution to the free energy from the surface effect is thermodynamically favorable, thus acting as the dominant driving force for peptide adsorptions. More importantly, the revealed adsorption mechanism is critically dictated by the distribution of water phase at the solid/water interface, which plays a crucial role in establishing the force balance between the interactions of the peptide with the water layer and the surface. For the HAP surface, the charged peptide exhibits strong binding affinity to the surface, which is ascribed to the controlling contribution of peptide-surface interaction in the intermediate water phase and the surface-bound water layers are observed as the origin of bioresistance of solid surfaces towards the adsorption of charge-neutral peptides. The preferred peptide adsorption on the graphene, however, is dominated by the surface-induced component at the water layers adjacent to the surface. Our results further elucidate that the intermediate water phase significantly shortens the effective range of the surface dispersion force to guide the diffusion of the peptide to the interface, in sharp contrast to the observation in interfacial systems involving the strong water-surface interaction.