The impact of sea surface currents in wave power potential modeling

NASA Astrophysics Data System (ADS)

Zodiatis, George; Galanis, George; Kallos, George; Nikolaidis, Andreas; Kalogeri, Christina; Liakatas, Aristotelis; Stylianou, Stavros

2015-11-01

The impact of sea surface currents to the estimation and modeling of wave energy potential over an area of increased economic interest, the Eastern Mediterranean Sea, is investigated in this work. High-resolution atmospheric, wave, and circulation models, the latter downscaled from the regional Mediterranean Forecasting System (MFS) of the Copernicus marine service (former MyOcean regional MFS system), are utilized towards this goal. The modeled data are analyzed by means of a variety of statistical tools measuring the potential changes not only in the main wave characteristics, but also in the general distribution of the wave energy and the wave parameters that mainly affect it, when using sea surface currents as a forcing to the wave models. The obtained results prove that the impact of the sea surface currents is quite significant in wave energy-related modeling, as well as temporally and spatially dependent. These facts are revealing the necessity of the utilization of the sea surface currents characteristics in renewable energy studies in conjunction with their meteo-ocean forecasting counterparts.

MODELING THE INTERACTION OF AGROCHEMICALS WITH ENVIRONMENTAL SURFACES: PESTICIDES ON RUTILE AND ORGANO-RUTILE SURFACES

EPA Science Inventory

Non-bonded interactions between model pesticides and organo-mineral surfaces have been studied using molecular mechanical conformational calculations and molecular dynamics simulations. The minimum energy conformations and relative binding energies for the interaction of atrazine...

Cohesion and coordination effects on transition metal surface energies

NASA Astrophysics Data System (ADS)

Ruvireta, Judit; Vega, Lorena; Viñes, Francesc

2017-10-01

Here we explore the accuracy of Stefan equation and broken-bond model semiempirical approaches to obtain surface energies on transition metals. Cohesive factors are accounted for either via the vaporization enthalpies, as proposed in Stefan equation, or via cohesive energies, as employed in the broken-bond model. Coordination effects are considered including the saturation degree, as suggested in Stefan equation, employing Coordination Numbers (CN), or as the ratio of broken bonds, according to the bond-cutting model, considering as well the square root dependency of the bond strength on CN. Further, generalized coordination numbers CN bar are contemplated as well, exploring a total number of 12 semiempirical formulations on the three most densely packed surfaces of 3d, 4d, and 5d Transition Metals (TMs) displaying face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. Estimates are compared to available experimental surface energies obtained extrapolated to zero temperature. Results reveal that Stefan formula cohesive and coordination dependencies are only qualitative suited, but unadvised for quantitative discussion, as surface energies are highly overestimated, favoring in addition the stability of under-coordinated surfaces. Broken-bond cohesion and coordination dependencies are a suited basis for quantitative comparison, where square-root dependencies on CN to account for bond weakening are sensibly worse. An analysis using Wulff shaped averaged surface energies suggests the employment of broken-bond model using CN to gain surface energies for TMs, likely applicable to other metals.

Bending energy penalty enhances the adhesive strength of functional amyloid curli to surfaces

NASA Astrophysics Data System (ADS)

Zhang, Yao; Wang, Ao; DeBenedictis, Elizabeth P.; Keten, Sinan

2017-11-01

The functional amyloid curli fiber, a major proteinaceous component of biofilm extracellular matrices, plays an important role in biofilm formation and enterobacteriaceae adhesion. Curli nanofibers exhibit exceptional underwater adhesion to various surfaces, have high rigidity and strong tensile mechanical properties, and thus hold great promise in biomaterials. The mechanisms of how curli fibers strongly attach to surfaces and detach under force remain elusive. To investigate curli fiber adhesion to surfaces, we developed a coarse-grained curli fiber model, in which the protein subunit CsgA (curli specific gene A) self-assembles into the fiber. The coarse-grained model yields physiologically relevant and tunable bending rigidity and persistence length. The force-induced desorption of a single curli fiber is examined using coarse-grained modeling and theoretical analysis. We find that the bending energy penalty arising from high persistence length enhances the resistance of the curli fiber against desorption and thus strengthens the adhesion of the curli fiber to surfaces. The CsgA-surface adhesion energy and the curli fiber bending rigidity both play crucial roles in the resistance of curli fiber against desorption from surfaces. To enable the desorption process, the applied peeling force must overcome both the interfacial adhesion energy and the energy barrier for bending the curli fiber at the peeling front. We show that the energy barrier to desorption increases with the interfacial adhesion energy, however, the bending induced failure of a single curli fiber limits the work of adhesion if the proportion of the CsgA-surface adhesion energy to the CsgA-CsgA cohesive energy becomes large. These results illustrate that the optimal adhesion performance of nanofibers is dictated by the interplay between bending, surface energy and cohesive energy. Our model provides timely insight into enterobacteriaceae adhesion mechanisms as well as future designs of engineered curli fiber based adhesives.

Modeling the Surface Energy Balance of the Core of an Old Mediterranean City: Marseille.

NASA Astrophysics Data System (ADS)

Lemonsu, A.; Grimmond, C. S. B.; Masson, V.

2004-02-01

The Town Energy Balance (TEB) model, which parameterizes the local-scale energy and water exchanges between urban surfaces and the atmosphere by treating the urban area as a series of urban canyons, coupled to the Interactions between Soil, Biosphere, and Atmosphere (ISBA) scheme, was run in offline mode for Marseille, France. TEB's performance is evaluated with observations of surface temperatures and surface energy balance fluxes collected during the field experiments to constrain models of atmospheric pollution and transport of emissions (ESCOMPTE) urban boundary layer (UBL) campaign. Particular attention was directed to the influence of different surface databases, used for input parameters, on model predictions. Comparison of simulated canyon temperatures with observations resulted in improvements to TEB parameterizations by increasing the ventilation. Evaluation of the model with wall, road, and roof surface temperatures gave good results. The model succeeds in simulating a sensible heat flux larger than heat storage, as observed. A sensitivity comparison using generic dense city parameters, derived from the Coordination of Information on the Environment (CORINE) land cover database, and those from a surface database developed specifically for the Marseille city center shows the importance of correctly documenting the urban surface. Overall, the TEB scheme is shown to be fairly robust, consistent with results from previous studies.

Dynamics of CO2 scattering off a perfluorinated self-assembled monolayer. Influence of the incident collision energy, mass effects, and use of different surface models.

PubMed

Nogueira, Juan J; Vázquez, Saulo A; Mazyar, Oleg A; Hase, William L; Perkins, Bradford G; Nesbitt, David J; Martínez-Núñez, Emilio

2009-04-23

The dynamics of collisions of CO2 with a perfluorinated alkanethiol self-assembled monolayer (F-SAM) on gold were investigated by classical trajectory calculations using explicit atom (EA) and united atom (UA) models to represent the F-SAM surface. The CO2 molecule was directed perpendicularly to the surface at initial collision energies of 1.6, 4.7, 7.7, and 10.6 kcal/mol. Rotational distributions of the scattered CO2 molecules are in agreement with experimental distributions determined for collisions of CO2 with liquid surfaces of perfluoropolyether. The agreement is especially good for the EA model. The role of the mass in the efficiency of the energy transfer was investigated in separate simulations in which the mass of the F atoms was replaced by either that of hydrogen or chlorine, while keeping the potential energy function unchanged. The calculations predict the observed trend that less energy is transferred to the surface as the mass of the alkyl chains increases. Significant discrepancies were found between results obtained with the EA and UA models. The UA surface leads to an enhancement of the energy transfer efficiency in comparison with the EA surface. The reason for this is in the softer structure of the UA surface, which facilitates transfer from translation to interchain vibrational modes.

Near-Surface Meteorology During the Arctic Summer Cloud Ocean Study (ASCOS): Evaluation of Reanalyses and Global Climate Models.

NASA Technical Reports Server (NTRS)

De Boer, G.; Shupe, M.D.; Caldwell, P.M.; Bauer, Susanne E.; Persson, O.; Boyle, J.S.; Kelley, M.; Klein, S.A.; Tjernstrom, M.

2014-01-01

Atmospheric measurements from the Arctic Summer Cloud Ocean Study (ASCOS) are used to evaluate the performance of three atmospheric reanalyses (European Centre for Medium Range Weather Forecasting (ECMWF)- Interim reanalysis, National Center for Environmental Prediction (NCEP)-National Center for Atmospheric Research (NCAR) reanalysis, and NCEP-DOE (Department of Energy) reanalysis) and two global climate models (CAM5 (Community Atmosphere Model 5) and NASA GISS (Goddard Institute for Space Studies) ModelE2) in simulation of the high Arctic environment. Quantities analyzed include near surface meteorological variables such as temperature, pressure, humidity and winds, surface-based estimates of cloud and precipitation properties, the surface energy budget, and lower atmospheric temperature structure. In general, the models perform well in simulating large-scale dynamical quantities such as pressure and winds. Near-surface temperature and lower atmospheric stability, along with surface energy budget terms, are not as well represented due largely to errors in simulation of cloud occurrence, phase and altitude. Additionally, a development version of CAM5, which features improved handling of cloud macro physics, has demonstrated to improve simulation of cloud properties and liquid water amount. The ASCOS period additionally provides an excellent example of the benefits gained by evaluating individual budget terms, rather than simply evaluating the net end product, with large compensating errors between individual surface energy budget terms that result in the best net energy budget.

A Combined Model of Charging of the Surface and Bulk of a Dielectric Target by Electrons with the Energies 10-30 keV

NASA Astrophysics Data System (ADS)

Zykov, V. M.; Neiman, D. A.

2018-04-01

A physico-mathematical model of the processes of radiation-induced charging of dielectric materials with open surfaces, irradiated with monoenergetic electrons in the energy range 10-30 keV, is described. The model takes into account the relationship between the processes of surface and bulk charging for the given conditions of the experimental design, which accounts for the effect of anomalously long charging of dielectrics after the incident energy of primary electrons during charging is reduced to below the second critical energy for the secondary electronic emission coefficient. The initial fast phase of charging a high-resistivity dielectric material (Al2O3) is investigated. It is shown that as the incident electron energy is approaching the second critical energy during charging, the secondary electronic emission is partially suppressed due to negative charging of the open surface of the dielectric and formation of a near-surface inversion electrical field retarding the electronic emission yield.

How important is getting the land surface energy exchange correct in WRF for wind energy forecasting?

NASA Astrophysics Data System (ADS)

Wharton, S.; Simpson, M.; Osuna, J. L.; Newman, J. F.; Biraud, S.

2013-12-01

Wind power forecasting is plagued with difficulties in accurately predicting the occurrence and intensity of atmospheric conditions at the heights spanned by industrial-scale turbines (~ 40 to 200 m above ground level). Better simulation of the relevant physics would enable operational practices such as integration of large fractions of wind power into power grids, scheduling maintenance on wind energy facilities, and deciding design criteria based on complex loads for next-generation turbines and siting. Accurately simulating the surface energy processes in numerical models may be critically important for wind energy forecasting as energy exchange at the surface strongly drives atmospheric mixing (i.e., stability) in the lower layers of the planetary boundary layer (PBL), which in turn largely determines wind shear and turbulence at heights found in the turbine rotor-disk. We hypothesize that simulating accurate a surface-atmosphere energy coupling should lead to more accurate predictions of wind speed and turbulence at heights within the turbine rotor-disk. Here, we tested 10 different land surface model configurations in the Weather Research and Forecasting (WRF) model including Noah, Noah-MP, SSiB, Pleim-Xiu, RUC, and others to evaluate (1) the accuracy of simulated surface energy fluxes to flux tower measurements, (2) the accuracy of forecasted wind speeds to observations at rotor-disk heights, and (3) the sensitivity of forecasting hub-height rotor disk wind speed to the choice of land surface model. WRF was run for four, two-week periods covering both summer and winter periods over the Southern Great Plains ARM site in Oklahoma. Continuous measurements of surface energy fluxes and lidar-based wind speed, direction and turbulence were also available. The SGP ARM site provided an ideal location for this evaluation as it centrally located in the wind-rich Great Plains and multi-MW wind farms are rapidly expanding in the area. We found significant differences in simulated wind speeds at rotor-disk heights from WRF which indicated, in part, the sensitivity of lower PBL winds to surface energy exchange. We also found significant differences in energy partitioning between sensible heat and latent energy depending on choice of land surface model. Overall, the most consistent, accurate model results were produced using Noah-MP. Noah-MP was most accurate at simulating energy fluxes and wind shear. Hub-height wind speed, however, was predicted with most accuracy with Pleim-Xiu. This suggests that simulating wind shear in the surface layer is consistent with accurately simulating surface energy exchange while the exact magnitudes of wind speed may be more strongly influenced by the PBL dynamics. As the nation is working towards a 20% wind energy goal by 2030, increasing the accuracy of wind forecasting at rotor-disk heights becomes more important considering that utilities require wind farms to estimate their power generation 24 to 36 hours ahead and face penalties for inaccuracies in those forecasts.

Active surface model improvement by energy function optimization for 3D segmentation.

PubMed

Azimifar, Zohreh; Mohaddesi, Mahsa

2015-04-01

This paper proposes an optimized and efficient active surface model by improving the energy functions, searching method, neighborhood definition and resampling criterion. Extracting an accurate surface of the desired object from a number of 3D images using active surface and deformable models plays an important role in computer vision especially medical image processing. Different powerful segmentation algorithms have been suggested to address the limitations associated with the model initialization, poor convergence to surface concavities and slow convergence rate. This paper proposes a method to improve one of the strongest and recent segmentation algorithms, namely the Decoupled Active Surface (DAS) method. We consider a gradient of wavelet edge extracted image and local phase coherence as external energy to extract more information from images and we use curvature integral as internal energy to focus on high curvature region extraction. Similarly, we use resampling of points and a line search for point selection to improve the accuracy of the algorithm. We further employ an estimation of the desired object as an initialization for the active surface model. A number of tests and experiments have been done and the results show the improvements with regards to the extracted surface accuracy and computational time of the presented algorithm compared with the best and recent active surface models. Copyright © 2015 Elsevier Ltd. All rights reserved.

Surface tension and modeling of cellular intercalation during zebrafish gastrulation.

PubMed

Calmelet, Colette; Sepich, Diane

2010-04-01

In this paper we discuss a model of zebrafish embryo notochord development based on the effect of surface tension of cells at the boundaries. We study the process of interaction of mesodermal cells at the boundaries due to adhesion and cortical tension, resulting in cellular intercalation. From in vivo experiments, we obtain cell outlines of time-lapse images of cell movements during zebrafish embryo development. Using Cellular Potts Model, we calculate the total surface energy of the system of cells at different time intervals at cell contacts. We analyze the variations of total energy depending on nature of cell contacts. We demonstrate that our model can be viable by calculating the total surface energy value for experimentally observed configurations of cells and showing that in our model these configurations correspond to a decrease in total energy values in both two and three dimensions.

A Parametric Rosetta Energy Function Analysis with LK Peptides on SAM Surfaces.

PubMed

Lubin, Joseph H; Pacella, Michael S; Gray, Jeffrey J

2018-05-08

Although structures have been determined for many soluble proteins and an increasing number of membrane proteins, experimental structure determination methods are limited for complexes of proteins and solid surfaces. An economical alternative or complement to experimental structure determination is molecular simulation. Rosetta is one software suite that models protein-surface interactions, but Rosetta is normally benchmarked on soluble proteins. For surface interactions, the validity of the energy function is uncertain because it is a combination of independent parameters from energy functions developed separately for solution proteins and mineral surfaces. Here, we assess the performance of the RosettaSurface algorithm and test the accuracy of its energy function by modeling the adsorption of leucine/lysine (LK)-repeat peptides on methyl- and carboxy-terminated self-assembled monolayers (SAMs). We investigated how RosettaSurface predictions for this system compare with the experimental results, which showed that on both surfaces, LK-α peptides folded into helices and LK-β peptides held extended structures. Utilizing this model system, we performed a parametric analysis of Rosetta's Talaris energy function and determined that adjusting solvation parameters offered improved predictive accuracy. Simultaneously increasing lysine carbon hydrophilicity and the hydrophobicity of the surface methyl head groups yielded computational predictions most closely matching the experimental results. De novo models still should be interpreted skeptically unless bolstered in an integrative approach with experimental data.

The Effect of Solution Chemistry on Nucleation of Nesquehonite

NASA Astrophysics Data System (ADS)

Zhao, L.; Zhu, C.; Wang, Z.

2016-12-01

The interfaces between minerals and aqueous solutions are key to important Earth surface processes, including chemical weathering, mineral dissolution/precipitation, and pollutant absorption/release. Mineral surface properties, such as the surface structure and the surface energy, determine the outcomes of many geochemical reactions. Several factors could affect surface energy, but the effect of solution chemistry, particularly the solution stoichiometry, on the surface energy and nucleation process is poorly understood. The goal of this study is to understand the effect of solution chemistry on the nucleation of nesquehonite. Nesquehonite nucleation experiments were conducted in aqueous solutions having similar Mg2+/ CO32- activity ratios, but different saturation states and solution pH. The experimental results show that induction-time estimates from our precipitation experiments with similar Mg2+/CO32- activity ratios are consistent with classical nucleation theory (CNT), while the surface energy derived from CNT varies with Mg2+/CO32- activity ratios. Our observations can be explained by the different absorption behaviors of Mg2+ and CO32- and and/or reduced Gibbs free energies through better screening of the electric double layer. A surface energy model involving solution composition is developed that combines surface complexation with electrostatic models. The new model takes into account how surface charge may affect surface energy. It implies that the highest surface energy may occur around the point of zero charge (p.z.c), where the nucleation is fastest (or conversely, where the induction time is shortest) under low saturation states, but not under high saturation states. An accelerated attachment rate of monomers at the p.z.c. is consistent with high surface energy, since it represents higher reactivity of surface ions and less work needed to break the solvated water molecules. This study provides deeper insights into mechanisms of nesquehonite nucleation in nature, and guidelines for accelerating the precipitation rates of nesquehonite.

Reconfiguration of a smart surface using heteroclinic connections

PubMed Central

McInnes, Colin R.; Xu, Ming

2017-01-01

A reconfigurable smart surface with multiple equilibria is presented, modelled using discrete point masses and linear springs with geometric nonlinearity. An energy-efficient reconfiguration scheme is then investigated to connect equal-energy unstable (but actively controlled) equilibria. In principle, zero net energy input is required to transition the surface between these unstable states, compared to transitions between stable equilibria across a potential barrier. These transitions between equal-energy unstable states, therefore, form heteroclinic connections in the phase space of the problem. Moreover, the smart surface model developed can be considered as a unit module for a range of applications, including modules which can aggregate together to form larger distributed smart surface systems. PMID:28265191

The influences of land use and land cover on climate; an analysis of the Washington-Baltimore area that couples remote sensing with numerical simulation

USGS Publications Warehouse

Pease, R.W.; Jenner, C.B.; Lewis, J.E.

1980-01-01

The Sun drives the atmospheric heat engine by warming the terrestrial surface which in turn warms the atmosphere above. Climate, therefore, is significantly controlled by complex interaction of energy flows near and at the terrestrial surface. When man alters this delicate energy balance by his use of the land, he may alter his climatic environment as well. Land use climatology has emerged as a discipline in which these energy interactions are studied; first, by viewing the spatial distributions of their surface manifestations, and second, by analyzing the energy exchange processes involved. Two new tools for accomplishing this study are presented: one that can interpret surface energy exchange processes from space, and another that can simulate the complex of energy transfers by a numerical simulation model. Use of a satellite-borne multispectral scanner as an imaging radiometer was made feasible by devising a gray-window model that corrects measurements made in space for the effects of the atmosphere in the optical path. The simulation model is a combination of mathematical models of energy transfer processes at or near the surface. Integration of these two analytical approaches was applied to the Washington-Baltimore area to coincide with the August 5, 1973, Skylab 3 overpass which provided data for constructing maps of the energy characteristics of the Earth's surface. The use of the two techniques provides insights into the relationship of climate to land use and land cover and in predicting alterations of climate that may result from alterations of the land surface.

The energy balance of an urban area: Examining temporal and spatial variability through measurements, remote sensing and modeling

NASA Astrophysics Data System (ADS)

Offerle, Brian

Urban environmental problems related to air quality, thermal stress, issues of water demand and quality, all of which are linked directly or indirectly to urban climate, are emerging as major environmental concerns at the start of the 21st century. Thus there are compelling social, political and economic, and scientific reasons that make the study and understanding of the fundamental causes of urban climates critically important. This research addresses these topics through an intensive study of the surface energy balance of Lodz, Poland. The research examines the temporal variability in long-term measurements of urban surface-atmosphere exchange at a downtown location and the spatial variability of this exchange over distinctly different neighborhoods using shorter-term observations. These observations provide the basis for an evaluation of surface energy balance models. Monthly patterns in energy exchange are consistent from year-to-year with variability determined by net radiation and the timing and amount of precipitation. Spatial variability can be determined from plan area fractions of vegetation and impervious surface, though heat storage exerts a strong control on shorter term variability of energy exchange, within and between locations in an urban area. Anthropogenic heat fluxes provide most of the energy driving surface-atmosphere exchange in winter, From a modeling perspective, sensible heat fluxes can be reliably determined from radiometrically sensed surface temperatures and spatially representative surface-atmosphere exchange in an urban area can be determined from satellite remote sensing products. Models of the urban surface energy balance showed good agreement with mean values of energy exchange and under most conditions represented the temporal variability due to synoptic and shorter time scale forcing well.

Surface energy fluxes at Central Florida during the convection and precipitation electrification experiment

NASA Technical Reports Server (NTRS)

Nie, D.; Demetriades-Shah, T. D.; Kanemasu, E. T.

1993-01-01

One of the objectives of CaPE is to better understand the convective process in central and south Florida during the warm season. The energy and moisture exchanges between the surface and the atmosphere are closely related to this process. Some recent studies have shown that the surface energy balance plays an important role in the climatic fields (Shukla and Mintz, 1982; Sud and Smith, 1985; Sato et. al, 1989). Surface energy fluxes and related surface processes such as evapotranspiration and sensible heat transfer directly effect the temperature, humidity, cloud formation and precipitation. For example, mesoscale circulation around a discontinuity in vegetation type were shown to be stronger with wet soil than with dry soil using an evapotranspiration model (Pinty et. al, 1989). In order to better describe the processes in the atmosphere at various scales and improve our ability of modeling and predicting weather related events, it is crucial to understand the mechanism of surface energy transfer in relation to atmospheric events. Surface energy flux measurements are required to fully understand the interactions between the atmosphere and the surface.

Upscaling and Downscaling of Land Surface Fluxes with Surface Temperature

NASA Astrophysics Data System (ADS)

Kustas, W. P.; Anderson, M. C.; Hain, C.; Albertson, J. D.; Gao, F.; Yang, Y.

2015-12-01

Land surface temperature (LST) is a key surface boundary condition that is significantly correlated to surface flux partitioning between latent and sensible heat. The spatial and temporal variation in LST is driven by radiation, wind, vegetation cover and roughness as well as soil moisture status in the surface and root zone. Data from airborne and satellite-based platforms provide LST from ~10 km to sub meter resolutions. A land surface scheme called the Two-Source Energy Balance (TSEB) model has been incorporated into a multi-scale regional modeling system ALEXI (Atmosphere Land Exchange Inverse) and a disaggregation scheme (DisALEXI) using higher resolution LST. Results with this modeling system indicates that it can be applied over heterogeneous land surfaces and estimate reliable surface fluxes with minimal in situ information. Consequently, this modeling system allows for scaling energy fluxes from subfield to regional scales in regions with little ground data. In addition, the TSEB scheme has been incorporated into a large Eddy Simulation (LES) model for investigating dynamic interactions between variations in the land surface state reflected in the spatial pattern in LST and the lower atmospheric air properties affecting energy exchange. An overview of research results on scaling of fluxes and interactions with the lower atmosphere from the subfield level to regional scales using the TSEB, ALEX/DisALEX and the LES-TSEB approaches will be presented. Some unresolved issues in the use of LST at different spatial resolutions for estimating surface energy balance and upscaling fluxes, particularly evapotranspiration, will be discussed.

Surface tension, surface energy, and chemical potential due to their difference.

PubMed

Hui, C-Y; Jagota, A

2013-09-10

It is well-known that surface tension and surface energy are distinct quantities for solids. Each can be regarded as a thermodynamic property related first by Shuttleworth. Mullins and others have suggested that the difference between surface tension and surface energy cannot be sustained and that the two will approach each other over time. In this work we show that in a single-component system where changes in elastic energy can be neglected, the chemical potential difference between the surface and bulk is proportional to the difference between surface tension and surface energy. By further assuming that mass transfer is driven by this chemical potential difference, we establish a model for the kinetics by which mass transfer removes the difference between surface tension and surface energy.

Measurement of conformability and adhesion energy of polymeric ultrathin film to skin model

NASA Astrophysics Data System (ADS)

Sugano, Junki; Fujie, Toshinori; Iwata, Hiroyasu; Iwase, Eiji

2018-06-01

We measured the conformability and adhesion energy of a polymeric ultrathin film “nanosheet” with hundreds of nanometer thickness to a skin model with epidermal depressions. To compare the confirmability of the nanosheets with different thicknesses and/or under different attaching conditions, we proposed a measurement method using skin models with the same surface profile and defined the surface strain εS as the quantified value of the conformability. Then, we measured the adhesion energy of the nanosheet at each conformability through a vertical tensile test. Experimental results indicate that the adhesion energy does not depend on the liquid used in wetting the nanosheet before attaching to the skin model and increases monotonously as the surface strain εS increases.

Synoptic, Global Mhd Model For The Solar Corona

NASA Astrophysics Data System (ADS)

Cohen, Ofer; Sokolov, I. V.; Roussev, I. I.; Gombosi, T. I.

2007-05-01

The common techniques for mimic the solar corona heating and the solar wind acceleration in global MHD models are as follow. 1) Additional terms in the momentum and energy equations derived from the WKB approximation for the Alfv’en wave turbulence; 2) some empirical heat source in the energy equation; 3) a non-uniform distribution of the polytropic index, γ, used in the energy equation. In our model, we choose the latter approach. However, in order to get a more realistic distribution of γ, we use the empirical Wang-Sheeley-Arge (WSA) model to constrain the MHD solution. The WSA model provides the distribution of the asymptotic solar wind speed from the potential field approximation; therefore it also provides the distribution of the kinetic energy. Assuming that far from the Sun the total energy is dominated by the energy of the bulk motion and assuming the conservation of the Bernoulli integral, we can trace the total energy along a magnetic field line to the solar surface. On the surface the gravity is known and the kinetic energy is negligible. Therefore, we can get the surface distribution of γ as a function of the final speed originating from this point. By interpolation γ to spherically uniform value on the source surface, we use this spatial distribution of γ in the energy equation to obtain a self-consistent, steady state MHD solution for the solar corona. We present the model result for different Carrington Rotations.

Internal Energy Transfer and Dissociation Model Development using Accelerated First-Principles Simulations of Hypersonic Flow Features

DTIC Science & Technology

2013-07-09

through a potential energy surface (PES), such as the simple Lennard - Jones (LJ) PES [23] shown in the inset of Fig. 3, which is given by the following...a  normal  shock  wave.  Inset  shows  a   simple   Lennard -­‐ Jones  (LJ)   potential  energy  surface  (PES)  dictating...model input into such simulations is the potential energy surface (PES) that governs individual atomic interaction forces, developed by chemists and

Impact of Interactive Energy-Balance Modeling on Student Learning in a Core-Curriculum Earth Science Course

NASA Astrophysics Data System (ADS)

Mandock, R. L.

2008-12-01

An interactive instructional module has been developed to study energy balance at the earth's surface. The module uses a graphical interface to model each of the major energy components involved in the partitioning of energy at this surface: net radiation, sensible and latent heat fluxes, ground heat flux, heat storage, anthropogenic heat, and advective heat transport. The graphical interface consists of an energy-balance diagram composed of sky elements, a line or box representing the air or sea surface, and arrows which indicate magnitude and direction of each of the energy fluxes. In April 2005 an energy-balance project and laboratory assignment were developed for a core-curriculum earth science course at Clark Atlanta University. The energy-balance project analyzes surface weather data from an assigned station of the Georgia Automated Environmental Monitoring Network (AEMN). The first part of the project requires the student to print two observations of the "Current Conditions" web page for the assigned station: one between the hours of midnight and 5:00 a.m., and the other between the hours of 3:00- 5:00 p.m. A satellite image of the southeastern United States must accompany each of these printouts. The second part of the project can be completed only after the student has modeled the 4 environmental scenarios taught in the energy-balance laboratory assignment. The student uses the energy-balance model to determine the energy-flux components for each of the printed weather conditions at the assigned station. On successful completion of the project, the student has become familiar with: (1) how weather observations can be used to constrain parameters in a microclimate model, (2) one common type of error in measurement made by weather sensors, (3) some of the uses and limitations of environmental models, and (4) fundamentals of the distribution of energy at the earth's surface. The project and laboratory assignment tie together many of the earth science concepts taught in the course: geology (soils), oceanography (surface mixed layer), and atmospheric science (meteorology of the lowest part of the atmosphere). Details of the project and its impact on student assessment tests and surveys will be presented.

A microscale three-dimensional urban energy balance model for studying surface temperatures

NASA Astrophysics Data System (ADS)

Krayenhoff, E. Scott; Voogt, James A.

2007-06-01

A microscale three-dimensional (3-D) urban energy balance model, Temperatures of Urban Facets in 3-D (TUF-3D), is developed to predict urban surface temperatures for a variety of surface geometries and properties, weather conditions, and solar angles. The surface is composed of plane-parallel facets: roofs, walls, and streets, which are further sub-divided into identical square patches, resulting in a 3-D raster-type model geometry. The model code is structured into radiation, conduction and convection sub-models. The radiation sub-model uses the radiosity approach and accounts for multiple reflections and shading of direct solar radiation. Conduction is solved by finite differencing of the heat conduction equation, and convection is modelled by empirically relating patch heat transfer coefficients to the momentum forcing and the building morphology. The radiation and conduction sub-models are tested individually against measurements, and the complete model is tested against full-scale urban surface temperature and energy balance observations. Modelled surface temperatures perform well at both the facet-average and the sub-facet scales given the precision of the observations and the uncertainties in the model inputs. The model has several potential applications, such as the calculation of radiative loads, and the investigation of effective thermal anisotropy (when combined with a sensor-view model).

Conformational transition free energy profiles of an adsorbed, lattice model protein by multicanonical Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Castells, Victoria; Van Tassel, Paul R.

2005-02-01

Proteins often undergo changes in internal conformation upon interacting with a surface. We investigate the thermodynamics of surface induced conformational change in a lattice model protein using a multicanonical Monte Carlo method. The protein is a linear heteropolymer of 27 segments (of types A and B) confined to a cubic lattice. The segmental order and nearest neighbor contact energies are chosen to yield, in the absence of an adsorbing surface, a unique 3×3×3 folded structure. The surface is a plane of sites interacting either equally with A and B segments (equal affinity surface) or more strongly with the A segments (A affinity surface). We use a multicanonical Monte Carlo algorithm, with configuration bias and jump walking moves, featuring an iteratively updated sampling function that converges to the reciprocal of the density of states 1/Ω(E), E being the potential energy. We find inflection points in the configurational entropy, S(E)=klnΩ(E), for all but a strongly adsorbing equal affinity surface, indicating the presence of free energy barriers to transition. When protein-surface interactions are weak, the free energy profiles F(E)=E-TS(E) qualitatively resemble those of a protein in the absence of a surface: a free energy barrier separates a folded, lowest energy state from globular, higher energy states. The surface acts in this case to stabilize the globular states relative to the folded state. When the protein surface interactions are stronger, the situation differs markedly: the folded state no longer occurs at the lowest energy and free energy barriers may be absent altogether.

A simple hydrologically based model of land surface water and energy fluxes for general circulation models

NASA Technical Reports Server (NTRS)

Liang, XU; Lettenmaier, Dennis P.; Wood, Eric F.; Burges, Stephen J.

1994-01-01

A generalization of the single soil layer variable infiltration capacity (VIC) land surface hydrological model previously implemented in the Geophysical Fluid Dynamics Laboratory (GFDL) general circulation model (GCM) is described. The new model is comprised of a two-layer characterization of the soil column, and uses an aerodynamic representation of the latent and sensible heat fluxes at the land surface. The infiltration algorithm for the upper layer is essentially the same as for the single layer VIC model, while the lower layer drainage formulation is of the form previously implemented in the Max-Planck-Institut GCM. The model partitions the area of interest (e.g., grid cell) into multiple land surface cover types; for each land cover type the fraction of roots in the upper and lower zone is specified. Evapotranspiration consists of three components: canopy evaporation, evaporation from bare soils, and transpiration, which is represented using a canopy and architectural resistance formulation. Once the latent heat flux has been computed, the surface energy balance is iterated to solve for the land surface temperature at each time step. The model was tested using long-term hydrologic and climatological data for Kings Creek, Kansas to estimate and validate the hydrological parameters, and surface flux data from three First International Satellite Land Surface Climatology Project Field Experiment (FIFE) intensive field campaigns in the summer-fall of 1987 to validate the surface energy fluxes.

Estimating and validating surface energy fluxes at field scale over a heterogeneous land surfaces based on two-source energy balance model (TSEB)

USDA-ARS?s Scientific Manuscript database

Accurate estimation of surface energy fluxes at field scale over large areas has the potential to improve agricultural water management in arid and semiarid watersheds. Remote sensing may be the only viable approach for mapping fluxes over heterogeneous landscapes. The Two-Source Energy Balance mode...

Modeling the free energy surfaces of electron transfer in condensed phases

NASA Astrophysics Data System (ADS)

Matyushov, Dmitry V.; Voth, Gregory A.

2000-10-01

We develop a three-parameter model of electron transfer (ET) in condensed phases based on the Hamiltonian of a two-state solute linearly coupled to a harmonic, classical solvent mode with different force constants in the initial and final states (a classical limit of the quantum Kubo-Toyozawa model). The exact analytical solution for the ET free energy surfaces demonstrates the following features: (i) the range of ET reaction coordinates is limited by a one-sided fluctuation band, (ii) the ET free energies are infinite outside the band, and (iii) the free energy surfaces are parabolic close to their minima and linear far from the minima positions. The model provides an analytical framework to map physical phenomena conflicting with the Marcus-Hush two-parameter model of ET. Nonlinear solvation, ET in polarizable charge-transfer complexes, and configurational flexibility of donor-acceptor complexes are successfully mapped onto the model. The present theory leads to a significant modification of the energy gap law for ET reactions.

Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111).

PubMed

Li, Yan; Lu, Deyu; Galli, Giulia

2009-04-14

We present many-body perturbation theory calculations of the electronic properties of phenylene diisocyanide self-assembled monolayers (SAMs) on a gold surface. Using structural models obtained within density functional theory (DFT), we have investigated how the SAM molecular energies are modified by self-energy corrections and how they are affected by the presence of the surface. We have employed a combination of GW (G = Green's function; W = screened Coulomb interaction) calculations of the SAM quasi-particle energies and a semiclassical image potential model to account for surface polarization effects. We find that it is essential to include both quasi-particle corrections and surface screening in order to provide a reasonable estimate of the energy level alignment at a SAM-metal interface. In particular, our results show that within the GW approximation the energy distance between phenylene diisocyanide SAM energy levels and the gold surface Fermi level is much larger than that found within DFT, e.g., more than double in the case of low packing densities of the SAM.

Phase-field modeling of diffusional phase behaviors of solid surfaces: A case study of phase-separating Li XFePO 4 electrode particles

DOE PAGES

Heo, Tae Wook; Chen, Long-Qing; Wood, Brandon C.

2015-04-08

In this paper, we present a comprehensive phase-field model for simulating diffusion-mediated kinetic phase behaviors near the surface of a solid particle. The model incorporates elastic inhomogeneity and anisotropy, diffusion mobility anisotropy, interfacial energy anisotropy, and Cahn–Hilliard diffusion kinetics. The free energy density function is formulated based on the regular solution model taking into account the possible solute-surface interaction near the surface. The coherency strain energy is computed using the Fourier-spectral iterative-perturbation method due to the strong elastic inhomogeneity with a zero surface traction boundary condition. Employing a phase-separating Li XFePO 4 electrode particle for Li-ion batteries as a modelmore » system, we perform parametric three-dimensional computer simulations. The model permits the observation of surface phase behaviors that are different from the bulk counterpart. For instance, it reproduces the theoretically well-established surface modes of spinodal decomposition of an unstable solid solution: the surface mode of coherent spinodal decomposition and the surface-directed spinodal decomposition mode. We systematically investigate the influences of major factors on the kinetic surface phase behaviors during the diffusional process. Finally, our simulation study provides insights for tailoring the internal phase microstructure of a particle by controlling the surface phase morphology.« less

Performance of five surface energy balance models for estimating daily evapotranspiration in high biomass sorghum

NASA Astrophysics Data System (ADS)

Wagle, Pradeep; Bhattarai, Nishan; Gowda, Prasanna H.; Kakani, Vijaya G.

2017-06-01

Robust evapotranspiration (ET) models are required to predict water usage in a variety of terrestrial ecosystems under different geographical and agrometeorological conditions. As a result, several remote sensing-based surface energy balance (SEB) models have been developed to estimate ET over large regions. However, comparison of the performance of several SEB models at the same site is limited. In addition, none of the SEB models have been evaluated for their ability to predict ET in rain-fed high biomass sorghum grown for biofuel production. In this paper, we evaluated the performance of five widely used single-source SEB models, namely Surface Energy Balance Algorithm for Land (SEBAL), Mapping ET with Internalized Calibration (METRIC), Surface Energy Balance System (SEBS), Simplified Surface Energy Balance Index (S-SEBI), and operational Simplified Surface Energy Balance (SSEBop), for estimating ET over a high biomass sorghum field during the 2012 and 2013 growing seasons. The predicted ET values were compared against eddy covariance (EC) measured ET (ETEC) for 19 cloud-free Landsat image. In general, S-SEBI, SEBAL, and SEBS performed reasonably well for the study period, while METRIC and SSEBop performed poorly. All SEB models substantially overestimated ET under extremely dry conditions as they underestimated sensible heat (H) and overestimated latent heat (LE) fluxes under dry conditions during the partitioning of available energy. METRIC, SEBAL, and SEBS overestimated LE regardless of wet or dry periods. Consequently, predicted seasonal cumulative ET by METRIC, SEBAL, and SEBS were higher than seasonal cumulative ETEC in both seasons. In contrast, S-SEBI and SSEBop substantially underestimated ET under too wet conditions, and predicted seasonal cumulative ET by S-SEBI and SSEBop were lower than seasonal cumulative ETEC in the relatively wetter 2013 growing season. Our results indicate the necessity of inclusion of soil moisture or plant water stress component in SEB models for the improvement of their performance, especially under too dry or wet environments.

Impact of aerodynamic resistance formulations used in two-source modeling of energy exchange from the soil and vegetation using land surface temperature

USDA-ARS?s Scientific Manuscript database

Application of the Two-Source Energy Balance (TSEB) Model using land surface temperature (LST) requires aerodynamic resistance parameterizations for the flux exchange above the canopy layer, within the canopy air space and at the soil/substrate surface. There are a number of aerodynamic resistance f...

A comparison of partially specular radiosity and ray tracing for room acoustics modeling

NASA Astrophysics Data System (ADS)

Beamer, C. Walter; Muehleisen, Ralph T.

2005-04-01

Partially specular (PS) radiosity is an extended form of the general radiosity method. Acoustic radiosity is a form of bulk transfer of radiant acoustic energy. This bulk transfer is accomplished through a system of energy balance equations that relate the bulk energy transfer of each surface in the system to all other surfaces in the system. Until now acoustic radiosity has been limited to modeling only diffuse surface reflection. The new PS acoustic radiosity method can model all real surface types, diffuse, specular and everything in between. PS acoustic radiosity also models all real source types and distributions, not just point sources. The results of the PS acoustic radiosity method are compared to those of well known ray tracing programs. [Work supported by NSF.

A Universal Isotherm Model to Capture Adsorption Uptake and Energy Distribution of Porous Heterogeneous Surface.

PubMed

Ng, Kim Choon; Burhan, Muhammad; Shahzad, Muhammad Wakil; Ismail, Azahar Bin

2017-09-06

The adsorbate-adsorbent thermodynamics are complex as it is influenced by the pore size distributions, surface heterogeneity and site energy distribution, as well as the adsorbate properties. Together, these parameters defined the adsorbate uptake forming the state diagrams, known as the adsorption isotherms, when the sorption site energy on the pore surfaces are favorable. The available adsorption models for describing the vapor uptake or isotherms, hitherto, are individually defined to correlate to a certain type of isotherm patterns. There is yet a universal approach in developing these isotherm models. In this paper, we demonstrate that the characteristics of all sorption isotherm types can be succinctly unified by a revised Langmuir model when merged with the concepts of Homotattic Patch Approximation (HPA) and the availability of multiple sets of site energy accompanied by their respective fractional probability factors. The total uptake (q/q*) at assorted pressure ratios (P/P s ) are inextricably traced to the manner the site energies are spread, either naturally or engineered by scientists, over and across the heterogeneous surfaces. An insight to the porous heterogeneous surface characteristics, in terms of adsorption site availability has been presented, describing the unique behavior of each isotherm type.

The Plumbing of Land Surface Models: Is Poor Performance a Result of Methodology or Data Quality?

NASA Technical Reports Server (NTRS)

Haughton, Ned; Abramowitz, Gab; Pitman, Andy J.; Or, Dani; Best, Martin J.; Johnson, Helen R.; Balsamo, Gianpaolo; Boone, Aaron; Cuntz, Matthais; Decharme, Bertrand;

First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

PubMed

Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

2015-07-15

The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface. © 2015 Wiley Periodicals, Inc.

A coarse grain model for protein-surface interactions

NASA Astrophysics Data System (ADS)

Wei, Shuai; Knotts, Thomas A.

2013-09-01

The interaction of proteins with surfaces is important in numerous applications in many fields—such as biotechnology, proteomics, sensors, and medicine—but fundamental understanding of how protein stability and structure are affected by surfaces remains incomplete. Over the last several years, molecular simulation using coarse grain models has yielded significant insights, but the formalisms used to represent the surface interactions have been rudimentary. We present a new model for protein surface interactions that incorporates the chemical specificity of both the surface and the residues comprising the protein in the context of a one-bead-per-residue, coarse grain approach that maintains computational efficiency. The model is parameterized against experimental adsorption energies for multiple model peptides on different types of surfaces. The validity of the model is established by its ability to quantitatively and qualitatively predict the free energy of adsorption and structural changes for multiple biologically-relevant proteins on different surfaces. The validation, done with proteins not used in parameterization, shows that the model produces remarkable agreement between simulation and experiment.

Effects of leaf area index on the coupling between water table, land surface energy fluxes, and planetary boundary layer at the regional scale

NASA Astrophysics Data System (ADS)

Lu, Y.; Rihani, J.; Langensiepen, M.; Simmer, C.

2013-12-01

Vegetation plays an important role in the exchange of moisture and energy at the land surface. Previous studies indicate that vegetation increases the complexity of the feedbacks between the atmosphere and subsurface through processes such as interception, root water uptake, leaf surface evaporation, and transpiration. Vegetation cover can affect not only the interaction between water table depth and energy fluxes, but also the development of the planetary boundary layer. Leaf Area Index (LAI) is shown to be a major factor influencing these interactions. In this work, we investigate the sensitivity of water table, surface energy fluxes, and atmospheric boundary layer interactions to LAI as a model input. We particularly focus on the role LAI plays on the location and extent of transition zones of strongest coupling and how this role changes over seasonal timescales for a real catchment. The Terrestrial System Modelling Platform (TerrSysMP), developed within the Transregional Collaborative Research Centre 32 (TR32), is used in this study. TerrSysMP consists of the variably saturated groundwater model ParFlow, the land surface model Community Land Model (CLM), and the regional climate and weather forecast model COSMO (COnsortium for Small-scale Modeling). The sensitivity analysis is performed over a range of LAI values for different vegetation types as extracted from the Moderate Resolution Imaging Spectroradiometer (MODIS) dataset for the Rur catchment in Germany. In the first part of this work, effects of vegetation structure on land surface energy fluxes and their connection to water table dynamics are studied using the stand-alone CLM and the coupled subsurface-surface components of TerrSysMP (ParFlow-CLM), respectively. The interconnection between LAI and transition zones of strongest coupling are investigated and analyzed through a subsequent set of subsurface-surface-atmosphere coupled simulations implementing the full TerrSysMP model system.

Numerical modeling of surface wave development under the action of wind

NASA Astrophysics Data System (ADS)

Chalikov, Dmitry

2018-06-01

The numerical modeling of two-dimensional surface wave development under the action of wind is performed. The model is based on three-dimensional equations of potential motion with a free surface written in a surface-following nonorthogonal curvilinear coordinate system in which depth is counted from a moving surface. A three-dimensional Poisson equation for the velocity potential is solved iteratively. A Fourier transform method, a second-order accuracy approximation of vertical derivatives on a stretched vertical grid and fourth-order Runge-Kutta time stepping are used. Both the input energy to waves and dissipation of wave energy are calculated on the basis of earlier developed and validated algorithms. A one-processor version of the model for PC allows us to simulate an evolution of the wave field with thousands of degrees of freedom over thousands of wave periods. A long-time evolution of a two-dimensional wave structure is illustrated by the spectra of wave surface and the input and output of energy.

Critical Role of Surface Energy in Guiding Crystallization of Solution-Coated Conjugated Polymer Thin Films

DOE PAGES

Zhang, Fengjiao; Mohammadi, Erfan; Luo, Xuyi; ...

2017-10-02

It is well-known that substrate surface properties have a profound impact on morphology of thin films solution coated atop and the resulting solid-state properties. However, design rules for guiding the substrate selection have not yet been established. Such design rules are particularly important for solution coated semiconducting polymers, as the substratedirected thin film morphology can impact charge transport properties by orders of magnitude. We hypothesize that substrate surface energies dictate the thin film morphology by modulating the free energy barrier to heterogeneous nucleation. To test this hypothesis, we systematically vary the substrate surface energy via surface functionalization techniques. We performmore » in-depth morphology and device characterizations to establish the relationship between substrate surface energy, thin film morphology and charge transport properties, employing a donor-accepter (D-A) conjugated polymer. Here, we find that decreasing the substrate surface energy progressively increases thin film crystallinity, degree of molecular ordering and extent of domain alignment. Notably, the enhanced morphology on the lowest surface energy substrate lead to a 10-fold increase in the charge carrier mobility. We further develop a free energy model relating the substrate surface energy to the penalty of heterogeneous nucleation from solution in the thin film geometry. The model correctly predicts the experimental trend, thereby validating our hypothesis. This work is a significant step towards establishing design rules and understanding the critical role of substrates in determining morphology of solution coated thin films.« less

Critical Role of Surface Energy in Guiding Crystallization of Solution-Coated Conjugated Polymer Thin Films

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

Zhang, Fengjiao; Mohammadi, Erfan; Luo, Xuyi

It is well-known that substrate surface properties have a profound impact on morphology of thin films solution coated atop and the resulting solid-state properties. However, design rules for guiding the substrate selection have not yet been established. Such design rules are particularly important for solution coated semiconducting polymers, as the substratedirected thin film morphology can impact charge transport properties by orders of magnitude. We hypothesize that substrate surface energies dictate the thin film morphology by modulating the free energy barrier to heterogeneous nucleation. To test this hypothesis, we systematically vary the substrate surface energy via surface functionalization techniques. We performmore » in-depth morphology and device characterizations to establish the relationship between substrate surface energy, thin film morphology and charge transport properties, employing a donor-accepter (D-A) conjugated polymer. Here, we find that decreasing the substrate surface energy progressively increases thin film crystallinity, degree of molecular ordering and extent of domain alignment. Notably, the enhanced morphology on the lowest surface energy substrate lead to a 10-fold increase in the charge carrier mobility. We further develop a free energy model relating the substrate surface energy to the penalty of heterogeneous nucleation from solution in the thin film geometry. The model correctly predicts the experimental trend, thereby validating our hypothesis. This work is a significant step towards establishing design rules and understanding the critical role of substrates in determining morphology of solution coated thin films.« less

Urban surface energy fluxes based on remotely-sensed data and micrometeorological measurements over the Kansai area, Japan

NASA Astrophysics Data System (ADS)

Sukeyasu, T.; Ueyama, M.; Ando, T.; Kosugi, Y.; Kominami, Y.

2017-12-01

The urban heat island is associated with land cover changes and increases in anthropogenic heat fluxes. Clear understanding of the surface energy budget at urban area is the most important for evaluating the urban heat island. In this study, we develop a model based on remotely-sensed data for the Kansai area in Japan and clarify temporal transitions and spatial distributions of the surface energy flux from 2000 to 2016. The model calculated the surface energy fluxes based on various satellite and GIS products. The model used land surface temperature, surface emissivity, air temperature, albedo, downward shortwave radiation and land cover/use type from the moderate resolution imaging spectroradiometer (MODIS) under cloud free skies from 2000 to 2016 over the Kansai area in Japan (34 to 35 ° N, 135 to 136 ° E). Net radiation was estimated by a radiation budget of upward/downward shortwave and longwave radiation. Sensible heat flux was estimated by a bulk aerodynamic method. Anthropogenic heat flux was estimated by the inventory data. Latent heat flux was examined with residues of the energy budget and parameterization of bulk transfer coefficients. We validated the model using observed fluxes from five eddy-covariance measurement sites: three urban sites and two forested sites. The estimated net radiation roughly agreed with the observations, but the sensible heat flux were underestimated. Based on the modeled spatial distributions of the fluxes, the daytime net radiation in the forested area was larger than those in the urban area, owing to higher albedo and land surface temperatures in the urban area than the forested area. The estimated anthropogenic heat flux was high in the summer and winter periods due to increases in energy-requirements.

Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding.

PubMed

Goldman, Nir; Aradi, Bálint; Lindsey, Rebecca K; Fried, Laurence E

2018-05-08

We detail the creation of a multicenter density functional tight binding (DFTB) model for hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters and a repulsive energy based on the Chebyshev Interaction Model for Efficient Simulation (ChIMES), where two- and three-center atomic interactions are represented by linear combinations of Chebyshev polynomials. We find that our DFTB/ChIMES model yields a total electron density of states for bulk δ-Pu that compares well to that from Density Functional Theory, as well as to a grid of energy calculations representing approximate H 2 dissociation paths on the δ-Pu (100) surface. We then perform molecular dynamics simulations and minimum energy pathway calculations to determine the energetics of surface dissociation and subsurface diffusion on the (100) and (111) surfaces. Our approach allows for the efficient creation of multicenter repulsive energies with a relatively small investment in initial DFT calculations. Our efforts are particularly pertinent to studies that rely on quantum calculations for interpretation and validation, such as experimental determination of chemical reactivity both on surfaces and in condensed phases.

A new mathematical modeling approach for the energy of threonine molecule

NASA Astrophysics Data System (ADS)

Sahiner, Ahmet; Kapusuz, Gulden; Yilmaz, Nurullah

2017-07-01

In this paper, we propose an improved new methodology in energy conformation problems for finding optimum energy values. First, we construct the Bezier surfaces near local minimizers based on the data obtained from Density Functional Theory (DFT) calculations. Second, we blend the constructed surfaces in order to obtain a single smooth model. Finally, we apply the global optimization algorithm to find two torsion angles those make the energy of the molecule minimum.

Upscaling surface energy fluxes over the North Slope of Alaska using airborne eddy-covariance measurements and environmental response functions

NASA Astrophysics Data System (ADS)

Serafimovich, Andrei; Metzger, Stefan; Hartmann, Jörg; Kohnert, Katrin; Zona, Donatella; Sachs, Torsten

2018-03-01

The objective of this study was to upscale airborne flux measurements of sensible heat and latent heat and to develop high resolution flux maps. In order to support the evaluation of coupled atmospheric/land-surface models we investigated spatial patterns of energy fluxes in relation to land-surface properties. We used airborne eddy-covariance measurements acquired by the POLAR 5 research aircraft in June-July 2012 to analyze surface fluxes. Footprint-weighted surface properties were then related to 21 529 sensible heat flux observations and 25 608 latent heat flux observations using both remote sensing and modelled data. A boosted regression tree technique was used to estimate environmental response functions between spatially and temporally resolved flux observations and corresponding biophysical and meteorological drivers. In order to improve the spatial coverage and spatial representativeness of energy fluxes we used relationships extracted across heterogeneous Arctic landscapes to infer high-resolution surface energy flux maps, thus directly upscaling the observational data. These maps of projected sensible heat and latent heat fluxes were used to assess energy partitioning in northern ecosystems and to determine the dominant energy exchange processes in permafrost areas. This allowed us to estimate energy fluxes for specific types of land cover, taking into account meteorological conditions. Airborne and modelled fluxes were then compared with measurements from an eddy-covariance tower near Atqasuk. Our results are an important contribution for the advanced, scale-dependent quantification of surface energy fluxes and provide new insights into the processes affecting these fluxes for the main vegetation types in high-latitude permafrost areas.

Modeling elastic anisotropy in strained heteroepitaxy

NASA Astrophysics Data System (ADS)

Krishna Dixit, Gopal; Ranganathan, Madhav

2017-09-01

Using a continuum evolution equation, we model the growth and evolution of quantum dots in the heteroepitaxial Ge on Si(0 0 1) system in a molecular beam epitaxy unit. We formulate our model in terms of evolution due to deposition, and due to surface diffusion which is governed by a free energy. This free energy has contributions from surface energy, curvature, wetting effects and elastic energy due to lattice mismatch between the film and the substrate. In addition to anisotropy due to surface energy which favors facet formation, we also incorporate elastic anisotropy due to an underlying crystal lattice. The complicated elastic problem of the film-substrate system subjected to boundary conditions at the free surface, interface and the bulk substrate is solved by perturbation analysis using a small slope approximation. This permits an analysis of effects at different orders in the slope and sheds new light on the observed behavior. Linear stability analysis shows the early evolution of the instability towards dot formation. The elastic anisotropy causes a change in the alignment of dots in the linear regime, whereas the surface energy anisotropy changes the dot shapes at the nonlinear regime. Numerical simulation of the full nonlinear equations shows the evolution of the surface morphology. In particular, we show, for parameters of the Ge0.25 Si0.75 on Si(0 0 1), the surface energy anisotropy dominates the shapes of the quantum dots, whereas their alignment is influenced by the elastic energy anisotropy. The anisotropy in elasticity causes a further elongation of the islands whose coarsening is interrupted due to < 1 0 5 > facets on the surface.

Modeling elastic anisotropy in strained heteroepitaxy.

PubMed

Dixit, Gopal Krishna; Ranganathan, Madhav

2017-09-20

Using a continuum evolution equation, we model the growth and evolution of quantum dots in the heteroepitaxial Ge on Si(0 0 1) system in a molecular beam epitaxy unit. We formulate our model in terms of evolution due to deposition, and due to surface diffusion which is governed by a free energy. This free energy has contributions from surface energy, curvature, wetting effects and elastic energy due to lattice mismatch between the film and the substrate. In addition to anisotropy due to surface energy which favors facet formation, we also incorporate elastic anisotropy due to an underlying crystal lattice. The complicated elastic problem of the film-substrate system subjected to boundary conditions at the free surface, interface and the bulk substrate is solved by perturbation analysis using a small slope approximation. This permits an analysis of effects at different orders in the slope and sheds new light on the observed behavior. Linear stability analysis shows the early evolution of the instability towards dot formation. The elastic anisotropy causes a change in the alignment of dots in the linear regime, whereas the surface energy anisotropy changes the dot shapes at the nonlinear regime. Numerical simulation of the full nonlinear equations shows the evolution of the surface morphology. In particular, we show, for parameters of the [Formula: see text] [Formula: see text] on Si(0 0 1), the surface energy anisotropy dominates the shapes of the quantum dots, whereas their alignment is influenced by the elastic energy anisotropy. The anisotropy in elasticity causes a further elongation of the islands whose coarsening is interrupted due to [Formula: see text] facets on the surface.

Surface Energy of C60 and the Interfacial Interactions in Aqueous Systems

EPA Science Inventory

The surface free energy components of C60 powder in the form of compressed pellets were determined by sessile drop contact angle measurements. Based on van Oss-Chaudhury-Good model to Young-Dupre equation, the surface energy of C60 and the contributions of the apolar (Lifshitz-v...

Energy-resolved attosecond interferometric photoemission from Ag(111) and Au(111) surfaces

NASA Astrophysics Data System (ADS)

Ambrosio, M. J.; Thumm, U.

2018-04-01

Photoelectron emission from solid surfaces induced by attosecond pulse trains into the electric field of delayed phase-coherent infrared (IR) pulses allows the surface-specific observation of energy-resolved electronic phase accumulations and photoemission delays. We quantum-mechanically modeled interferometric photoemission spectra from the (111) surfaces of Au and Ag, including background contributions from secondary electrons and direct emission by the IR pulse, and adjusted parameters of our model to energy-resolved photoelectron spectra recently measured at a synchrotron light source by Roth et al. [J. Electron Spectrosc. 224, 84 (2018), 10.1016/j.elspec.2017.05.008]. Our calculated spectra and photoelectron phase shifts are in fair agreement with the experimental data of Locher et al. [Optica 2, 405 (2015), 10.1364/OPTICA.2.000405]. Our model's not reproducing the measured energy-dependent oscillations of the Ag(111) photoemission phases may be interpreted as evidence for subtle band-structure effects on the final-state photoelectron-surface interaction not accounted for in our simulation.

Scalable free energy calculation of proteins via multiscale essential sampling

NASA Astrophysics Data System (ADS)

Moritsugu, Kei; Terada, Tohru; Kidera, Akinori

2010-12-01

A multiscale simulation method, "multiscale essential sampling (MSES)," is proposed for calculating free energy surface of proteins in a sizable dimensional space with good scalability. In MSES, the configurational sampling of a full-dimensional model is enhanced by coupling with the accelerated dynamics of the essential degrees of freedom. Applying the Hamiltonian exchange method to MSES can remove the biasing potential from the coupling term, deriving the free energy surface of the essential degrees of freedom. The form of the coupling term ensures good scalability in the Hamiltonian exchange. As a test application, the free energy surface of the folding process of a miniprotein, chignolin, was calculated in the continuum solvent model. Results agreed with the free energy surface derived from the multicanonical simulation. Significantly improved scalability with the MSES method was clearly shown in the free energy calculation of chignolin in explicit solvent, which was achieved without increasing the number of replicas in the Hamiltonian exchange.

Applications of a thermal-based two-source energy balance model using Priestley-Taylor approach for surface temperature partitioning (TSEB_PTT) under advective conditions

USDA-ARS?s Scientific Manuscript database

Operational application of the two source energy balance model (TSEB) which can estimate evaportranspiration (ET) and the components evaporation (E), transpiration (T) of the land surface in different climates is very useful for many applications in hydrology and agriculture. The TSEB model uses an ...

Improving wind energy forecasts using an Ensemble Kalman Filter data assimilation technique in a fully coupled hydrologic and atmospheric model

NASA Astrophysics Data System (ADS)

Williams, J. L.; Maxwell, R. M.; Delle Monache, L.

2012-12-01

Wind power is rapidly gaining prominence as a major source of renewable energy. Harnessing this promising energy source is challenging because of the chaotic nature of wind and its propensity to change speed and direction over short time scales. Accurate forecasting tools are critical to support the integration of wind energy into power grids and to maximize its impact on renewable energy portfolios. Numerous studies have shown that soil moisture distribution and land surface vegetative processes profoundly influence atmospheric boundary layer development and weather processes on local and regional scales. Using the PF.WRF model, a fully-coupled hydrologic and atmospheric model employing the ParFlow hydrologic model with the Weather Research and Forecasting model coupled via mass and energy fluxes across the land surface, we have explored the connections between the land surface and the atmosphere in terms of land surface energy flux partitioning and coupled variable fields including hydraulic conductivity, soil moisture and wind speed, and demonstrated that reductions in uncertainty in these coupled fields propagate through the hydrologic and atmospheric system. We have adapted the Data Assimilation Research Testbed (DART), an implementation of the robust Ensemble Kalman Filter data assimilation algorithm, to expand our capability to nudge forecasts produced with the PF.WRF model using observational data. Using a semi-idealized simulation domain, we examine the effects of assimilating observations of variables such as wind speed and temperature collected in the atmosphere, and land surface and subsurface observations such as soil moisture on the quality of forecast outputs. The sensitivities we find in this study will enable further studies to optimize observation collection to maximize the utility of the PF.WRF-DART forecasting system.

Estimating morning changes in land surface temperature from MODIS day/night land surface temperature: Applications for surface energy balance modeling

USDA-ARS?s Scientific Manuscript database

Observations of land surface temperature (LST) are crucial for the monitoring of surface energy fluxes from satellite. Methods that require high temporal resolution LST observations (e.g., from geostationary orbit) can be difficult to apply globally because several geostationary sensors are required...

Utility of remote sensing-based surface energy balance models to track water stress in rain-fed switchgrass under dry and wet conditions

NASA Astrophysics Data System (ADS)

Bhattarai, Nishan; Wagle, Pradeep; Gowda, Prasanna H.; Kakani, Vijaya G.

2017-11-01

The ability of remote sensing-based surface energy balance (SEB) models to track water stress in rain-fed switchgrass (Panicum virgatum L.) has not been explored yet. In this paper, the theoretical framework of crop water stress index (CWSI; 0 = extremely wet or no water stress condition and 1 = extremely dry or no transpiration) was utilized to estimate CWSI in rain-fed switchgrass using Landsat-derived evapotranspiration (ET) from five remote sensing based single-source SEB models, namely Surface Energy Balance Algorithm for Land (SEBAL), Mapping ET with Internalized Calibration (METRIC), Surface Energy Balance System (SEBS), Simplified Surface Energy Balance Index (S-SEBI), and Operational Simplified Surface Energy Balance (SSEBop). CWSI estimates from the five SEB models and a simple regression model that used normalized difference vegetation index (NDVI), near-surface temperature difference, and measured soil moisture (SM) as covariates were compared with those derived from eddy covariance measured ET (CWSIEC) for the 32 Landsat image acquisition dates during the 2011 (dry) and 2013 (wet) growing seasons. Results indicate that most SEB models can predict CWSI reasonably well. For example, the root mean square error (RMSE) ranged from 0.14 (SEBAL) to 0.29 (SSEBop) and the coefficient of determination (R2) ranged from 0.25 (SSEBop) to 0.72 (SEBAL), justifying the added complexity in CWSI modeling as compared to results from the simple regression model (R2 = 0.55, RMSE = 0.16). All SEB models underestimated CWSI in the dry year but the estimates from SEBAL and S-SEBI were within 7% of the mean CWSIEC and explained over 60% of variations in CWSIEC. In the wet year, S-SEBI mostly overestimated CWSI (around 28%), while estimates from METRIC, SEBAL, SEBS, and SSEBop were within 8% of the mean CWSIEC. Overall, SEBAL was the most robust model under all conditions followed by METRIC, whose performance was slightly worse and better than SEBAL in dry and wet years, respectively. Underestimation of CWSI under extremely dry soil conditions and the substantial role of SM in the regression model suggest that integration of SM in SEB models could improve their performances under dry conditions. These insights will provide useful guidance on the broader applicability of SEB models for mapping water stresses in switchgrass under varying geographical and meteorological conditions.

A continuum model for meltwater flow through compacting snow

NASA Astrophysics Data System (ADS)

Meyer, Colin R.; Hewitt, Ian J.

2017-12-01

Meltwater is produced on the surface of glaciers and ice sheets when the seasonal energy forcing warms the snow to its melting temperature. This meltwater percolates into the snow and subsequently runs off laterally in streams, is stored as liquid water, or refreezes, thus warming the subsurface through the release of latent heat. We present a continuum model for the percolation process that includes heat conduction, meltwater percolation and refreezing, as well as mechanical compaction. The model is forced by surface mass and energy balances, and the percolation process is described using Darcy's law, allowing for both partially and fully saturated pore space. Water is allowed to run off from the surface if the snow is fully saturated. The model outputs include the temperature, density, and water-content profiles and the surface runoff and water storage. We compare the propagation of freezing fronts that occur in the model to observations from the Greenland Ice Sheet. We show that the model applies to both accumulation and ablation areas and allows for a transition between the two as the surface energy forcing varies. The largest average firn temperatures occur at intermediate values of the surface forcing when perennial water storage is predicted.

Numerical Study for a Large-Volume Droplet on the Dual-Rough Surface: Apparent Contact Angle, Contact Angle Hysteresis, and Transition Barrier.

PubMed

Dong, Jian; Jin, Yanli; Dong, He; Liu, Jiawei; Ye, Senbin

2018-06-26

The profile, apparent contact angle (ACA), contact angle hysteresis (CAH), and wetting state transmission energy barrier (WSTEB) are important static and dynamic properties of a large-volume droplet on the hierarchical surface. Understanding them can provide us with important insights into functional surfaces and promote the application in corresponding areas. In this paper, we establish three theoretical models (models 1-3) and the corresponding numerical methods, which were obtained by the free energy minimization and the nonlinear optimization algorithm, to predict the profile, ACA, CAH, and WSTEB of a large-volume droplet on the horizontal regular dual-rough surface. In consideration of the gravity, the energy barrier on the contact circle, the dual heterogeneous structures and their roughness on the surface, the models are more universal and accurate than the previous models. It showed that the predictions of the models were in good agreement with the results from the experiment or literature. The models are promising to become novel design approaches of functional surfaces, which are frequently applied in microfluidic chips, water self-catchment system, and dropwise condensation heat transfer system.

Simulated Surface Energy Budgets Over the Southeastern US: The GHCC Satellite Assimilation System and the NCEP Early Eta

NASA Technical Reports Server (NTRS)

Lapenta, William M.; Suggs, Ron; McNider, Richard T.; Jedlovec, Gary

1999-01-01

A technique has been developed for assimilating GOES-derived skin temperature tendencies and insolation into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature change closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite-observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. An advantage of this technique for short-range forecasts (0-48h) is that it does not require a complex land-surface formulation within the atmospheric model. As a result, we can avoid having to specify land surface characteristics such as vegetation resistances, green fraction, leaf area index, soil physical and hydraulic characteristics, stream flow, runoff, and the vertical and horizontal distribution of soil moisture.

Bridging the Radiative Transfer Models for Meteorology and Solar Energy Applications

NASA Astrophysics Data System (ADS)

Xie, Y.; Sengupta, M.

2017-12-01

Radiative transfer models are used to compute solar radiation reaching the earth surface and play an important role in both meteorology and solar energy studies. Therefore, they are designed to meet the needs of specialized applications. For instance, radiative transfer models for meteorology seek to provide more accurate cloudy-sky radiation compared to models used in solar energy that are geared towards accuracy in clear-sky conditions associated with the maximum solar resource. However, models for solar energy applications are often computationally faster, as the complex solution of the radiative transfer equation is parameterized by atmospheric properties that can be acquired from surface- or satellite-based observations. This study introduces the National Renewable Energy Laboratory's (NREL's) recent efforts to combine the advantages of radiative transfer models designed for meteorology and solar energy applictions. A fast all-sky radiation model, FARMS-NIT, was developed to efficiently compute narrowband all-sky irradiances over inclined photovoltaic (PV) panels. This new model utilizes the optical preperties from a solar energy model, SMARTS, to computes surface radiation by considering all possible paths of photon transmission and the relevent scattering and absorption attenuation. For cloudy-sky conditions, cloud bidirectional transmittance functions (BTDFs) are provided by a precomputed lookup table (LUT) by LibRadtran. Our initial results indicate that FARMS-NIT has an accuracy that is similar to LibRadtran, a highly accurate multi-stream model, but is significantly more efficient. The development and validation of this model will be presented.

Embodied energy comparison of surface water and groundwater supply options.

PubMed

Mo, Weiwei; Zhang, Qiong; Mihelcic, James R; Hokanson, David R

2011-11-01

The embodied energy associated with water provision comprises an important part of water management, and is important when considering sustainability. In this study, an input-output based hybrid analysis integrated with structural path analysis was used to develop an embodied energy model. The model was applied to a groundwater supply system (Kalamazoo, Michigan) and a surface water supply system (Tampa, Florida). The two systems evaluated have comparable total energy embodiments based on unit water production. However, the onsite energy use of the groundwater supply system is approximately 27% greater than the surface water supply system. This was primarily due to more extensive pumping requirements. On the other hand, the groundwater system uses approximately 31% less indirect energy than the surface water system, mainly because of fewer chemicals used for treatment. The results from this and other studies were also compiled to provide a relative comparison of embodied energy for major water supply options. Copyright © 2011 Elsevier Ltd. All rights reserved.

Modeling of thin film GaAs growth

NASA Technical Reports Server (NTRS)

Heinbockel, J. H.

1982-01-01

A potential scaling Monte Carlo model of crystal growth is developed. The model is a modification of the solid-on-solid method for studying crystal growth in that potentials at surface sites are continuously updated on a time scale reflecting the surface events of migration, incorporation and evaporation. The model allows for B on A type of crystal growth and lattice disregistry by the assignment of potential values at various surface sites. The surface adatoms are periodically assigned a random energy from a Boltzmann distribution and this energy determines whether the adatoms evaporate, migrate or remain stationary during the sampling interval. For each addition or migration of an adatom, the surface potentials are adjusted to reflect the adsorption, migration or desorption potential changes.

Insulator Surface Charge as a Function of Pressure: Theory and Simulation

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Calle, Carlos I.; Mucciolo, Eduardo; Hintze, Paul

2005-01-01

A two-phase equilibrium model was developed to explain the discontinuous surface charge decay versus atmospheric pressure of insulators that had been charged triboelectrically. The two-phase model is an electrostatic form of the Langmuir Isotherm for ions adsorbed on a surface in equilibrium with ions in the gas phase. In this paper, the model was extended to account for vibrational states of the adsorbed surface ions via the vibrational partition function. An analysis is performed that rules out Paschen discharge as the cause of the discharge observed. Also, a numerical simulation is performed using NWChem to calculate the adsorption energies of ions on insulator surfaces for comparison to curve fit adsorption energies developed from the model and experimental data.

Energy density and energy flow of surface waves in a strongly magnetized graphene

NASA Astrophysics Data System (ADS)

Moradi, Afshin

2018-01-01

General expressions for the energy density and energy flow of plasmonic waves in a two-dimensional massless electron gas (as a simple model of graphene) are obtained by means of the linearized magneto-hydrodynamic model and classical electromagnetic theory when a strong external magnetic field perpendicular to the system is present. Also, analytical expressions for the energy velocity, wave polarization, wave impedance, transverse and longitudinal field strength functions, and attenuation length of surface magneto-plasmon-polariton waves are derived, and numerical results are prepared.

Surface Energy Budget Disruption in the Northeast Pacific in Response to a Marine Heat Wave

NASA Astrophysics Data System (ADS)

Schmeisser, L.; Siedlecki, S. A.; Ackerman, T. P.; Bond, N. A.

2016-12-01

The surface energy budget of the ocean varies greatly over space and time as a result of ocean-atmosphere interactions. Changes in the budget due to variability in incident shortwave radiation can alter the thermal structure of the upper ocean, influence photosynthetic processes, and ultimately affect marine biogeochemistry. Thus, accurate representation of the surface energy budget over the oceans is essential for successfully modeling ocean processes and ocean-atmosphere interactions. Siedlecki et al. [Scientific Reports 6 (2016): 27203] show that NOAA's Climate Forecast System (CFS) shortwave radiation fields are biased high relative to CFS reanalysis data by about 50 W/m2 in the study area off the coast of Washington and Oregon. This bias varies in space and time and is known to exist in large scale climate models. The bias results in reduced skill in ocean forecasts at the surface, with specific impacts on sea surface temperature and biogeochemistry. In order to better understand the surface radiation balance over the ocean and the biases present in large scale climate models, we use several data sets to analyze an anomalous sea surface temperature event (marine heat wave, MHW) in the Northeast Pacific during 2014-2015. This `blob' of warm water disrupted ocean-atmosphere feedbacks in the region and altered the surface energy balance; thus, it provides a case study to better understand physical mechanisms at play in the surface radiation balance. CERES SYN1deg satellite data are compared to model output from CFS (1°x1° resolution) and WRF (12km resolution). We use all three fields to assess the impact of model resolution on the surface energy budget, as well as identify feedbacks in ocean-atmosphere processes that may differ between the observations and the models. Observational time series from 2009-15 of shortwave radiation, longwave radiation, and cloud parameters across 3 latitudinal lines (44.5N, 47N, 50N) in the Northeast Pacific (150W to 125W) clearly show disruption in cloud fraction, water content, and radiative fluxes during the MHW. The timing and spatial extent of the disruption differ in the models. The surface radiation budget for the Northeast Pacific over this time period from the observations and models is compared and discussed.

Quantifying the Uncertainty in Estimates of Surface Atmosphere Fluxes by Evaluation of SEBS and SCOPE Models

NASA Astrophysics Data System (ADS)

Timmermans, J.; van der Tol, C.; Verhoef, A.; Wang, L.; van Helvoirt, M.; Verhoef, W.; Su, Z.

2009-11-01

An earth observation based evapotranspiration (ET) product is essential to achieving the GEWEX CEOP science objectives and to achieve the GEOSS water resources societal benefit areas. Conventional techniques that employ point measurements to estimate the components of the energy balance are only representative for local scales and cannot be extended to large areas because of the heterogeneity of the land surface and the dynamic nature of heat transfer processes.The objective of this research is to quantify the uncertainties of evapotranspiration estimates by the Surface Energy Balance System (SEBS) algorithm through validation against the detailed Soil Canopy Observation, Photochemistry and Energy fluxes process (SCOPE) model with site optimized parameters. This SCOPE model takes both radiative processes and biochemical processes into account; it combines the SAIL radiative transfer model with the energy balance at leaf level to simulate the interaction between surface and atmosphere. In this paper the validation results are presented for a semi long term dataset in Reading on 2002.The comparison between the two models showed a high correlation over the complete growth of maize capturing the daily variation to good extent. The absolute values of the SEBS model are however much lower compared to those of the SCOPE model. This is due to the fact the SEBS model uses a surface resistance parameterization that is unable to account of high vegetation. An update of the SEBS model will resolve this problem.

Monte Carlo calculation model for heat radiation of inclined cylindrical flames and its application

NASA Astrophysics Data System (ADS)

Chang, Zhangyu; Ji, Jingwei; Huang, Yuankai; Wang, Zhiyi; Li, Qingjie

2017-07-01

Based on Monte Carlo method, a calculation model and its C++ calculating program for radiant heat transfer from an inclined cylindrical flame are proposed. In this model, the total radiation energy of the inclined cylindrical flame is distributed equally among a certain number of energy beams, which are emitted randomly from the flame surface. The incident heat flux on a surface is calculated by counting the number of energy beams which could reach the surface. The paper mainly studies the geometrical evaluation criterion for validity of energy beams emitted by inclined cylindrical flames and received by other surfaces. Compared to Mudan's formula results for a straight cylinder or a cylinder with 30° tilt angle, the calculated view factors range from 0.0043 to 0.2742 and the predicted view factors agree well with Mudan's results. The changing trend and values of incident heat fluxes computed by the model is consistent with experimental data measured by Rangwala et al. As a case study, incident heat fluxes on a gasoline tank, both the side and the top surface are calculated by the model. The heat radiation is from an inclined cylindrical flame generated by another 1000 m3 gasoline tank 4.6 m away from it. The cone angle of the flame to the adjacent oil tank is 45° and the polar angle is 0°. The top surface and the side surface of the tank are divided into 960 and 5760 grids during the calculation, respectively. The maximum incident heat flux on the side surface is 39.64 and 51.31 kW/m2 on the top surface. Distributions of the incident heat flux on the surface of the oil tank and on the ground around the fire tank are obtained, too.

Intercomparison of four remote-sensing-based energy balance methods to retrieve surface evapotranspiration and water stress of irrigated fields in semi-arid climate

NASA Astrophysics Data System (ADS)

Chirouze, J.; Boulet, G.; Jarlan, L.; Fieuzal, R.; Rodriguez, J. C.; Ezzahar, J.; Er-Raki, S.; Bigeard, G.; Merlin, O.; Garatuza-Payan, J.; Watts, C.; Chehbouni, G.

2014-03-01

Instantaneous evapotranspiration rates and surface water stress levels can be deduced from remotely sensed surface temperature data through the surface energy budget. Two families of methods can be defined: the contextual methods, where stress levels are scaled on a given image between hot/dry and cool/wet pixels for a particular vegetation cover, and single-pixel methods, which evaluate latent heat as the residual of the surface energy balance for one pixel independently from the others. Four models, two contextual (S-SEBI and a modified triangle method, named VIT) and two single-pixel (TSEB, SEBS) are applied over one growing season (December-May) for a 4 km × 4 km irrigated agricultural area in the semi-arid northern Mexico. Their performance, both at local and spatial standpoints, are compared relatively to energy balance data acquired at seven locations within the area, as well as an uncalibrated soil-vegetation-atmosphere transfer (SVAT) model forced with local in situ data including observed irrigation and rainfall amounts. Stress levels are not always well retrieved by most models, but S-SEBI as well as TSEB, although slightly biased, show good performance. The drop in model performance is observed for all models when vegetation is senescent, mostly due to a poor partitioning both between turbulent fluxes and between the soil/plant components of the latent heat flux and the available energy. As expected, contextual methods perform well when contrasted soil moisture and vegetation conditions are encountered in the same image (therefore, especially in spring and early summer) while they tend to exaggerate the spread in water status in more homogeneous conditions (especially in winter). Surface energy balance models run with available remotely sensed products prove to be nearly as accurate as the uncalibrated SVAT model forced with in situ data.

Modeling of electrohydrodynamic drying process using response surface methodology

PubMed Central

Dalvand, Mohammad Jafar; Mohtasebi, Seyed Saeid; Rafiee, Shahin

2014-01-01

Energy consumption index is one of the most important criteria for judging about new, and emerging drying technologies. One of such novel and promising alternative of drying process is called electrohydrodynamic (EHD) drying. In this work, a solar energy was used to maintain required energy of EHD drying process. Moreover, response surface methodology (RSM) was used to build a predictive model in order to investigate the combined effects of independent variables such as applied voltage, field strength, number of discharge electrode (needle), and air velocity on moisture ratio, energy efficiency, and energy consumption as responses of EHD drying process. Three-levels and four-factor Box–Behnken design was employed to evaluate the effects of independent variables on system responses. A stepwise approach was followed to build up a model that can map the entire response surface. The interior relationships between parameters were well defined by RSM. PMID:24936289

4H-SiC surface energy tuning by nitrogen up-take

NASA Astrophysics Data System (ADS)

Pitthan, E.; Amarasinghe, V. P.; Xu, C.; Gustafsson, T.; Stedile, F. C.; Feldman, L. C.

2017-04-01

Surface energy modification and surface wettability of 4H silicon carbide (0001) as a function of nitrogen adsorption is reported. The surface wettability is shown to go from primarily hydrophilic to hydrophobic and the surface energy was significantly reduced with increasing nitrogen incorporation. These changes are investigated by x-ray photoelectron spectroscopy and contact angle measurements. The surface energy was quantitatively determined by the Fowkes model and interpreted primarily in terms of the variation of the surface chemistry with nitrogen coverage. Variable control of SiC surface energies with a simple and controllable atomic additive such as nitrogen that is inert to etching, stable against time, and also effective in electrical passivation, can provide new opportunities for SiC biomedical applications, where surface wetting plays an important role in the interaction with the biological interfaces.

Effects of surface motion and electron-hole pair excitations in CO2 dissociation and scattering on Ni(100)

NASA Astrophysics Data System (ADS)

Luo, Xuan; Zhou, Xueyao; Jiang, Bin

2018-05-01

The energy transfer between different channels is an important aspect in chemical reactions at surfaces. We investigate here in detail the energy transfer dynamics in a prototypical system, i.e., reactive and nonreactive scattering of CO2 on Ni(100), which is related to heterogeneous catalytic processes with Ni-based catalysts for CO2 reduction. On the basis of our earlier nine-dimensional potential energy surface for CO2/Ni(100), dynamical calculations have been done using the generalized Langevin oscillator (GLO) model combined with local density friction approximation (LDFA), in which the former accounts for the surface motion and the latter accounts for the low-energy electron-hole pair (EHP) excitation. In spite of its simplicity, it is found that the GLO model yields quite satisfactory results, including the significant energy loss and product energy disposal, trapping, and steering dynamics, all of which agree well with the ab initio molecular dynamics ones where many surface atoms are explicitly involved with high computational cost. However, the GLO model fails to describe the reactivity enhancement due to the lattice motion because it intrinsically does not incorporate the variance of barrier height on the surface atom displacement. On the other hand, in LDFA, the energy transferred to EHPs is found to play a minor role and barely alter the dynamics, except for slightly reducing the dissociation probabilities. In addition, vibrational state-selected dissociative sticking probabilities are calculated and previously observed strong mode specificity is confirmed. Our work suggests that further improvement of the GLO model is needed to consider the lattice-induced barrier lowering.

Numerical simulation of the world ocean circulation

NASA Technical Reports Server (NTRS)

Takano, K.; Mintz, Y.; Han, Y. J.

1973-01-01

A multi-level model, based on the primitive equations, is developed for simulating the temperature and velocity fields produced in the world ocean by differential heating and surface wind stress. The model ocean has constant depth, free slip at the lower boundary, and neglects momentum advection; so that there is no energy exchange between the barotropic and baroclinic components of the motion, although the former influences the latter through temperature advection. The ocean model was designed to be coupled to the UCLA atmospheric general circulation model, for the study of the dynamics of climate and climate changes. But here, the model is tested by prescribing the observed seasonally varying surface wind stress and the incident solar radiation, the surface air temperature and humidity, cloudiness and the surface wind speed, which, together with the predicted ocean surface temperature, determine the surface flux of radiant energy, sensible heat and latent heat.

Theoretical model of droplet wettability on a low-surface-energy solid under the influence of gravity.

PubMed

Yonemoto, Yukihiro; Kunugi, Tomoaki

2014-01-01

The wettability of droplets on a low surface energy solid is evaluated experimentally and theoretically. Water-ethanol binary mixture drops of several volumes are used. In the experiment, the droplet radius, height, and contact angle are measured. Analytical equations are derived that incorporate the effect of gravity for the relationships between the droplet radius and height, radius and contact angle, and radius and liquid surface energy. All the analytical equations display good agreement with the experimental data. It is found that the fundamental wetting behavior of the droplet on the low surface energy solid can be predicted by our model which gives geometrical information of the droplet such as the contact angle, droplet radius, and height from physical values of liquid and solid.

A free energy-based surface tension force model for simulation of multiphase flows by level-set method

NASA Astrophysics Data System (ADS)

Yuan, H. Z.; Chen, Z.; Shu, C.; Wang, Y.; Niu, X. D.; Shu, S.

2017-09-01

In this paper, a free energy-based surface tension force (FESF) model is presented for accurately resolving the surface tension force in numerical simulation of multiphase flows by the level set method. By using the analytical form of order parameter along the normal direction to the interface in the phase-field method and the free energy principle, FESF model offers an explicit and analytical formulation for the surface tension force. The only variable in this formulation is the normal distance to the interface, which can be substituted by the distance function solved by the level set method. On one hand, as compared to conventional continuum surface force (CSF) model in the level set method, FESF model introduces no regularized delta function, due to which it suffers less from numerical diffusions and performs better in mass conservation. On the other hand, as compared to the phase field surface tension force (PFSF) model, the evaluation of surface tension force in FESF model is based on an analytical approach rather than numerical approximations of spatial derivatives. Therefore, better numerical stability and higher accuracy can be expected. Various numerical examples are tested to validate the robustness of the proposed FESF model. It turns out that FESF model performs better than CSF model and PFSF model in terms of accuracy, stability, convergence speed and mass conservation. It is also shown in numerical tests that FESF model can effectively simulate problems with high density/viscosity ratio, high Reynolds number and severe topological interfacial changes.

Microscopic modeling of gas-surface scattering: II. Application to argon atom adsorption on a platinum (111) surface

NASA Astrophysics Data System (ADS)

Filinov, A.; Bonitz, M.; Loffhagen, D.

2018-06-01

A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The combined model is based on a classification of all atom trajectories according to their energies into trapped, quasi-trapped and scattering states. The number of particles in each of the three classes obeys coupled rate equations. The coefficients in the rate equations are the transition probabilities between these states which are obtained from MD simulations. While these rates are generally time-dependent, after a characteristic time scale t E of several tens of picoseconds they become stationary allowing for a rather simple analysis. Here, we investigate this time scale by analyzing in detail the temporal evolution of the energy distribution functions of the adsorbate atoms. We separately study the energy loss distribution function of the atoms and the distribution function of in-plane and perpendicular energy components. Further, we compute the sticking probability of argon atoms as a function of incident energy, angle and lattice temperature. Our model is important for plasma-surface modeling as it allows to extend accurate simulations to longer time scales.

Sea ice - atmosphere interaction: Application of multispectral satellite data in polar surface energy flux estimates

NASA Technical Reports Server (NTRS)

Steffen, Konrad; Schweiger, A.; Maslanik, J.; Key, J.; Haefliger, M.; Weaver, R.

1991-01-01

In the past six months, work has continued on energy flux sensitivity studies, ice surface temperature retrievals, corrections to Advanced Very High Resolution Radiometer (AVHRR) thermal infrared data, modelling of cloud fraction retrievals, and radiation climatologies. We tentatively conclude that the SSM/I may not provide accurate enough estimates of ice concentration and type to improve our shorter term energy flux estimates. SSM/I derived parameters may still be applicable in longer term climatological flux characterizations. We hold promise for a system coupling observation to a ice deformation model. Such a model may provide information on ice distribution which can be used in energy flux calculations. Considerable variation was found in modelled energy flux estimates when bulk transfer coefficients are modulated by lead fetch. It is still unclear what the optimum formulation is and this will be the subject of further work. Data sets for ice surface temperature retrievals were assembled and preliminary data analysis was started. Finally, construction of a conceptual framework for further modelling of the Arctic radiation flux climatology was started.

Experimental validation of a sub-surface model of solar power for distributed marine sensor systems

NASA Astrophysics Data System (ADS)

Hahn, Gregory G.; Cantin, Heather P.; Shafer, Michael W.

2016-04-01

The capabilities of distributed sensor systems such as marine wildlife telemetry tags could be significantly enhanced through the integration of photovoltaic modules. Photovoltaic cells could be used to supplement the primary batteries for wildlife telemetry tags to allow for extended tag deployments, wherein larger amounts of data could be collected and transmitted in near real time. In this article, we present experimental results used to validate and improve key aspects of our original model for sub-surface solar power. We discuss the test methods and results, comparing analytic predictions to experimental results. In a previous work, we introduced a model for sub-surface solar power that used analytic models and empirical data to predict the solar irradiance available for harvest at any depth under the ocean's surface over the course of a year. This model presented underwater photovoltaic transduction as a viable means of supplementing energy for marine wildlife telemetry tags. The additional data provided by improvements in daily energy budgets would enhance the temporal and spatial comprehension of the host's activities and/or environments. Photovoltaic transduction is one method that has not been widely deployed in the sub-surface marine environments despite widespread use on terrestrial and avian species wildlife tag systems. Until now, the use of photovoltaic cells for underwater energy harvesting has generally been disregarded as a viable energy source in this arena. In addition to marine telemetry systems, photovoltaic energy harvesting systems could also serve as a means of energy supply for autonomous underwater vehicles (AUVs), as well as submersible buoys for oceanographic data collection.

Diagnosing land management and climate change impacts on snowmelt in semi-arid agricultural cold regions with an improved snowmelt model

NASA Astrophysics Data System (ADS)

Harder, P.; Pomeroy, J. W.; Helgason, W.

2017-12-01

Spring snowmelt is the most important hydrological event in semi-arid agricultural cold regions, recharging soil moisture and generating the majority of annual runoff. Adoption of no-till agricultural practices means vast areas of the Canadian Prairies, and other analogous regions, are characterized by standing crop stubble. The emergence of stubble during snowmelt will have important implications for the snowpack energy balance. In addition, spatiotemporally dynamic snowcover heterogeneity leads to enhancement of turbulent flux contributions to melt by advection of energy from warm moist bare ground to snow. Stubble emergence and advection are generally unaccounted for in snow models. To address these challenges a stubble-snow-atmosphere surface energy balance model is developed that relates stubble parameters to the snow surface energy balance. Existing fractal understandings of snowcover geometry are applied to a conceptualized boundary layer integration model to estimate a sensible and latent heat advection efficiency. The small-scale nature of stubble-snow-atmosphere interactions makes direct validation of the energy balance terms challenging. However, the energy balance estimates are assessed by comparing to measured snow and stubble surface temperatures, snow surface incoming shortwave radiation and areal average turbulent fluxes. Advection estimates are validated from a two-dimensional air temperature, water vapor and windspeed profiles. Snowcover geometry relationships are validated/updated with unmanned air vehicle observations. Observations for model assessment occurred in 2015 and 2016 on wheat and canola stubble fields in north-central Saskatchewan, Canada. The model is not calibrated to melt rates, yet compares well with available observations, providing confidence in the model structure and parameterization. Sensitivity analysis using the model revealed compensatory relationships in energy balance terms resulting in limited reduction of energy available for snowmelt as stubble height increases. The proposed model is used to diagnose the influence of stubble management and climate change on melt processes to reveal the potential implications on runoff generation, infiltration and land-atmosphere interactions.

Effects of Surface Nonuniformities on the Mean Transverse Energy from Photocathodes

NASA Astrophysics Data System (ADS)

Karkare, Siddharth; Bazarov, Ivan

2015-08-01

The performance of photoinjectors is limited by the lowest value of the mean transverse energy of the electrons obtained from photocathodes. The factors that influence the mean transverse energy are poorly understood. In this paper, we develop models to calculate the effect of spatial work-function variations and subnanometer-scale roughness and surface defects on the mean transverse energy. We show that these can limit the lowest value of mean transverse energy achieved and that atomically perfect surfaces will be required to further reduce the mean transverse energy obtained from photocathodes.

Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction

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

Yang, Li; Tunega, Daniel; Xu, Lai

2013-08-29

In a previous study (J. Phys. Chem. C 2011, 115, 12403) cluster models for the TiO2 rutile (110) surface and MP2 calculations were used to develop an analytic potential energy function for dimethyl methylphosphonate (DMMP) interacting with this surface. In the work presented here, this analytic potential and MP2 cluster models are compared with DFT "slab" calculations for DMMP interacting with the TiO2 (110) surface and with DFT cluster models for the TiO2 (110) surface. The DFT slab calculations were performed with the PW91 and PBE functionals. The analytic potential gives DMMP/ TiO2 (110) potential energy curves in excellent agreementmore » with those obtained from the slab calculations. The cluster models for the TiO2 (110) surface, used for the MP2 calculations, were extended to DFT calculations with the B3LYP, PW91, and PBE functional. These DFT calculations do not give DMMP/TiO2 (110) interaction energies which agree with those from the DFT slab calculations. Analyses of the wave functions for these cluster models show that they do not accurately represent the HOMO and LUMO for the surface, which should be 2p and 3d orbitals, respectively, and the models also do not give an accurate band gap. The MP2 cluster models do not accurately represent the LUMO and that they give accurate DMMP/TiO2 (110) interaction energies is apparently fortuitous, arising from their highly inaccurate band gaps. Accurate cluster models, consisting of 7, 10, and 15 Ti-atoms and which have the correct HOMO and LUMO properties, are proposed. The work presented here illustrates the care that must be taken in "constructing" cluster models which accurately model surfaces.« less

Calculation of surface enthalpy of solids from an ab initio electronegativity based model: case of ice.

PubMed

Douillard, J M; Henry, M

2003-07-15

A very simple route to calculation of the surface energy of solids is proposed because this value is very difficult to determine experimentally. The first step is the calculation of the attractive part of the electrostatic energy of crystals. The partial charges used in this calculation are obtained by using electronegativity equalization and scales of electronegativity and hardness deduced from physical characteristics of the atom. The lattice energies of the infinite crystal and of semi-infinite layers are then compared. The difference is related to the energy of cohesion and then to the surface energy. Very good results are obtained with ice, if one compares with the surface energy of liquid water, which is generally considered a good approximation of the surface energy of ice.

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...

Impacts of differing aerodynamic resistance formulae on modeled energy exchange at the above-canopy/within-canopy/soil interface

USDA-ARS?s Scientific Manuscript database

Application of the Two-Source Energy Balance (TSEB) Model using land surface temperature (LST) requires aerodynamic resistance parameterizations for the flux exchange above the canopy layer, within the canopy air space and at the soil/substrate surface. There are a number of aerodynamic resistance f...

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model.

PubMed

Kroonblawd, Matthew P; Pietrucci, Fabio; Saitta, Antonino Marco; Goldman, Nir

2018-04-10

We demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTB model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol -1 .

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

DOE PAGES

Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco; ...

2018-03-15

Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

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

Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco

Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

Dynamics of solid thin-film dewetting in the silicon-on-insulator system

NASA Astrophysics Data System (ADS)

Bussmann, E.; Cheynis, F.; Leroy, F.; Müller, P.; Pierre-Louis, O.

2011-04-01

Using low-energy electron microscopy movies, we have measured the dewetting dynamics of single-crystal Si(001) thin films on SiO2 substrates. During annealing (T>700 °C), voids open in the Si, exposing the oxide. The voids grow, evolving Si fingers that subsequently break apart into self-organized three-dimensional (3D) Si nanocrystals. A kinetic Monte Carlo model incorporating surface and interfacial free energies reproduces all the salient features of the morphological evolution. The dewetting dynamics is described using an analytic surface-diffusion-based model. We demonstrate quantitatively that Si dewetting from SiO2 is mediated by surface-diffusion driven by surface free-energy minimization.

Universal binding energy relation for cleaved and structurally relaxed surfaces.

PubMed

Srirangarajan, Aarti; Datta, Aditi; Gandi, Appala Naidu; Ramamurty, U; Waghmare, U V

2014-02-05

The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress-displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements.

Cloud-radiative effects on implied oceanic energy transport as simulated by atmospheric general circulation models

NASA Technical Reports Server (NTRS)

Gleckler, P. J.; Randall, D. A.; Boer, G.; Colman, R.; Dix, M.; Galin, V.; Helfand, M.; Kiehl, J.; Kitoh, A.; Lau, W.

1995-01-01

This paper summarizes the ocean surface net energy flux simulated by fifteen atmospheric general circulation models constrained by realistically-varying sea surface temperatures and sea ice as part of the Atmospheric Model Intercomparison Project. In general, the simulated energy fluxes are within the very large observational uncertainties. However, the annual mean oceanic meridional heat transport that would be required to balance the simulated surface fluxes is shown to be critically sensitive to the radiative effects of clouds, to the extent that even the sign of the Southern Hemisphere ocean heat transport can be affected by the errors in simulated cloud-radiation interactions. It is suggested that improved treatment of cloud radiative effects should help in the development of coupled atmosphere-ocean general circulation models.

The relevance of rooftops: Analyzing the microscale surface energy balance in the Chicago region

NASA Astrophysics Data System (ADS)

Khosla, Radhika

Spatial structure in climate variables often exist over very short length scales within an urban area, and this structure is a result of various site-specific features. In order to analyze the seasonal and diurnal energy flows that take place at a microclimatic surface, this work develops a semi-empirical energy balance model. For this, radiation fluxes and meteorological measurements are determined by direct observation; sensible heat and latent heat fluxes by parameterizations; and the heat storage flux by a 1-D mechanistic model that allows analysis of the temperature profile and heat storage within an underlying slab. Two sites receive detailed study: an anthropogenic site, being a University of Chicago building rooftop, and a natural site, outside Chicago in the open country. Two identical sets of instruments record measurements contemporaneously from these locations during June-November 2007, the entire period for which analyses are carried out. The study yields seasonal trends in surface temperature, surface-to-air temperature contrast and net radiation. At both sites, a temporal hysteresis between net radiation and heat storage flux indicates that surplus energy absorbed during daylight is released to the atmosphere later in the evening. The surface energy balance model responds well to site specific features for both locations. An analysis of the surface energy balance shows that the flux of sensible heat is the largest non-radiative contributor to the roof's surface cooling, while the flux of latent heat (also referred to as evaporative cooling) is the largest heat sink for the soil layer. In the latter part of the study, the surface energy balance model is upgraded by adding the capability to compute changes in surface temperature and non-radiative fluxes for any specified set of thermal and reflective roof properties. The results of this analysis allow an examination of the relationship between the roof temperature, the heat flux entering the building interior through the roof, and the physical properties of the surface. These results hold particular relevance for urban heat island mitigation strategies. Based on the results of this work, recommendations are proposed for widespread adoption of various techniques that enhance building energy efficiency (particularly targeting rooftops), mitigate the negative impacts of the urban heat island, and overcome the current barriers to transforming the market.

Impact of Dust on Mars Surface Albedo and Energy Flux with LMD General Circulation Model

NASA Astrophysics Data System (ADS)

Singh, D.; Flanner, M.; Millour, E.; Martinez, G.

2015-12-01

Mars, just like Earth experience different seasons because of its axial tilt (about 25°). This causes growth and retreat of snow cover (primarily CO2) in Martian Polar regions. The perennial caps are the only place on the planet where condensed H2O is available at surface. On Mars, as much as 30% atmospheric CO2 deposits in each hemisphere depending upon the season. This leads to a significant variation on planet's surface albedo and hence effecting the amount of solar flux absorbed or reflected at the surface. General Circulation Model (GCM) of Laboratoire de Météorologie Dynamique (LMD) currently uses observationally derived surface albedo from Thermal Emission Spectrometer (TES) instrument for the polar caps. These TES albedo values do not have any inter-annual variability, and are independent of presence of any dust/impurity on surface. Presence of dust or other surface impurities can significantly reduce the surface albedo especially during and right after a dust storm. This change will also be evident in the surface energy flux interactions. Our work focuses on combining earth based Snow, Ice, and Aerosol Radiation (SNICAR) model with current state of GCM to incorporate the impact of dust on Martian surface albedo, and hence the energy flux. Inter-annual variability of surface albedo and planet's top of atmosphere (TOA) energy budget along with their correlation with currently available mission data will be presented.

Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals

NASA Technical Reports Server (NTRS)

Smith, J. R.

1969-01-01

Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.

Direct Measurement of the Surface Energy of Bimetallic Nanoparticles: Evidence of Vegard's Rulelike Dependence.

PubMed

Chmielewski, Adrian; Nelayah, Jaysen; Amara, Hakim; Creuze, Jérôme; Alloyeau, Damien; Wang, Guillaume; Ricolleau, Christian

2018-01-12

We use in situ transmission electron microscopy to monitor in real time the evaporation of gold, copper, and bimetallic copper-gold nanoparticles at high temperature. Besides, we extend the Kelvin equation to two-component systems to predict the evaporation rates of spherical liquid mono- and bimetallic nanoparticles. By linking this macroscopic model to experimental TEM data, we determine the surface energies of pure gold, pure copper, Cu_{50}Au_{50}, and Cu_{25}Au_{75} nanoparticles in the liquid state. Our model suggests that the surface energy varies linearly with the composition in the liquid Cu-Au nanoalloy; i.e., it follows a Vegard's rulelike dependence. To get atomic-scale insights into the thermodynamic properties of Cu-Au alloys on the whole composition range, we perform Monte Carlo simulations employing N-body interatomic potentials. These simulations at a microscopic level confirm the Vegard's rulelike behavior of the surface energy obtained from experiments combined with macroscopic modeling.

Direct Measurement of the Surface Energy of Bimetallic Nanoparticles: Evidence of Vegard's Rulelike Dependence

NASA Astrophysics Data System (ADS)

Chmielewski, Adrian; Nelayah, Jaysen; Amara, Hakim; Creuze, Jérôme; Alloyeau, Damien; Wang, Guillaume; Ricolleau, Christian

2018-01-01

We use in situ transmission electron microscopy to monitor in real time the evaporation of gold, copper, and bimetallic copper-gold nanoparticles at high temperature. Besides, we extend the Kelvin equation to two-component systems to predict the evaporation rates of spherical liquid mono- and bimetallic nanoparticles. By linking this macroscopic model to experimental TEM data, we determine the surface energies of pure gold, pure copper, Cu50 Au50 , and Cu25 Au75 nanoparticles in the liquid state. Our model suggests that the surface energy varies linearly with the composition in the liquid Cu-Au nanoalloy; i.e., it follows a Vegard's rulelike dependence. To get atomic-scale insights into the thermodynamic properties of Cu-Au alloys on the whole composition range, we perform Monte Carlo simulations employing N -body interatomic potentials. These simulations at a microscopic level confirm the Vegard's rulelike behavior of the surface energy obtained from experiments combined with macroscopic modeling.

What determines transitions between energy- and moisture-limited evaporative regimes?

NASA Astrophysics Data System (ADS)

Haghighi, E.; Gianotti, D.; Akbar, R.; Salvucci, G.; Entekhabi, D.

2017-12-01

The relationship between evaporative fraction (EF) and soil moisture (SM) has traditionally been used in atmospheric and land-surface modeling communities to determine the strength of land-atmosphere coupling in the context of the dominant evaporative regime (energy- or moisture-limited). However, recent field observations reveal that EF-SM relationship is not unique and could vary substantially with surface and/or meteorological conditions. This implies that conventional EF-SM relationships (exclusive of surface and meteorological conditions) are embedded in more complex dependencies and that in fact it is a multi-dimensional function. To fill the fundamental knowledge gaps on the important role of varying surface and meteorological conditions not accounted for by the traditional evaporative regime conceptualization, we propose a generalized EF framework using a mechanistic pore-scale model for evaporation and energy partitioning over drying soil surfaces. Nonlinear interactions among the components of the surface energy balance are reflected in a critical SM that marks the onset of transition between energy- and moisture-limited evaporative regimes. The new generalized EF framework enables physically based estimates of the critical SM, and provides new insights into the origin of land surface EF partitioning linked to meteorological input data and the evolution of land surface temperature during surface drying that affect the relative efficiency of surface energy balance components. Our results offer new opportunities to advance predictive capabilities quantifying land-atmosphere coupling for a wide range of present and projected meteorological input data.

Fuzzy Performance between Surface Fitting and Energy Distribution in Turbulence Runner

PubMed Central

Liang, Zhongwei; Liu, Xiaochu; Ye, Bangyan; Brauwer, Richard Kars

2012-01-01

Because the application of surface fitting algorithms exerts a considerable fuzzy influence on the mathematical features of kinetic energy distribution, their relation mechanism in different external conditional parameters must be quantitatively analyzed. Through determining the kinetic energy value of each selected representative position coordinate point by calculating kinetic energy parameters, several typical algorithms of complicated surface fitting are applied for constructing microkinetic energy distribution surface models in the objective turbulence runner with those obtained kinetic energy values. On the base of calculating the newly proposed mathematical features, we construct fuzzy evaluation data sequence and present a new three-dimensional fuzzy quantitative evaluation method; then the value change tendencies of kinetic energy distribution surface features can be clearly quantified, and the fuzzy performance mechanism discipline between the performance results of surface fitting algorithms, the spatial features of turbulence kinetic energy distribution surface, and their respective environmental parameter conditions can be quantitatively analyzed in detail, which results in the acquirement of final conclusions concerning the inherent turbulence kinetic energy distribution performance mechanism and its mathematical relation. A further turbulence energy quantitative study can be ensured. PMID:23213287

Towards a more detailed representation of the energy balance in a coupled land surface model

NASA Astrophysics Data System (ADS)

Ryder, J.; Polcher, J.; Luyssaert, S.

2012-04-01

Currently, the land-surface region sequesters 25% of global CO2 emissions. In addition to climate change, increasing atmospheric CO2 concentrations, fertilisation and nitrogen deposition, this sink is thought to be largely due to land management. When applied deliberately to enhance the terrestrial carbon sink strength, this land management may have unintended effects on the energy budget, potentially offsetting the radiative effect of carbon sequestration. As with other land surface models, the present release of ORCHIDEE (the land surface model of the IPSL Earth system model) has difficulties in reproducing consistently observed energy balances (Pitman et al., 2009; Jimenez et al., 2011; de Noblet-Ducoudré et al., 2011). Hence, the model must be improved to be better able to study the radiative effect of forest management and land use change. This observation serves as a starting point in this research - improving the level of detail in energy balance simulations of the surface layer. We here outline the structure of a new detailed and practical simulation of the energy budget that is currently under development within the surface model ORCHIDEE, and will be coupled to the atmospheric model LMDZ. The most detailed simulations of the surface layer energy budget are detailed iterative multi-layer canopy models, such as Ogeé et al. (2003), which are linked to specific measurement sites and do not interact with the atmosphere. In this current project, we aim to create a model that will implement the insights obtained in those previous studies and improve upon the present ORCHIDEE parameterisation, but will run stably and efficiently when coupled to an atmospheric model. This work involves a replacement of the existing allocation of 14 different types of vegetation within each surface tile (the 'Plant Functional Types') by a more granular scheme that can be modified to reflect changes in attributes such as vegetation density, leaf type, distribution (clumping factors), age and height of vegetation within the surface tile. There will be the implementation of more than one canopy vegetation layer to simulate the effects of scalar gradients within the canopy for determining, more accurately, the net sensible and latent heat fluxes that are passed to the atmosphere. The model will include representation of characteristics such as in-canopy transport, coupling with sensible heat flux from the soil, a multilayer radiation budget and stomatal resistance, and interaction with the bare soil flux within the canopy space (and also with snow pack). We present how the implicit coupling approach of Polcher et al. (1998) and Best et al. (2004) is to be extended to a multilayer scenario, present initial sensitivity studies and outline future testing scenarios and validation plans.

Modeling Calculation and Synthesis of Alumina Whiskers Based on the Vapor Deposition Process.

PubMed

Gong, Wei; Li, Xiangcheng; Zhu, Boquan

2017-10-17

This study simulated the bulk structure and surface energy of Al₂O₃ based on the density of states (DOS) and studied the synthesis and microstructure of one-dimensional Al₂O₃ whiskers. The simulation results indicate that the (001) surface has a higher surface energy than the others. The growth mechanism of Al₂O₃ whiskers follows vapor-solid (VS) growth. For the (001) surface with the higher surface energy, the driving force of crystal growth would be more intense in the (001) plane, and the alumina crystal would tend to grow preferentially along the direction of the (001) plane from the tip of the crystal. The Al₂O₃ grows to the shape of whisker with [001] orientation, which is proved both through modeling and experimentation.

Assessment of MERRA-2 Land Surface Energy Flux Estimates

NASA Technical Reports Server (NTRS)

Draper, Clara; Reichle, Rolf; Koster, Randal

2017-01-01

In MERRA-2, observed precipitation is inserted in place of model-generated precipitation at the land surface. The use of observed precipitation was originally developed for MERRA-Land(a land-only replay of MERRA with model-generated precipitation replaced with observations).Previously shown that the land hydrology in MERRA-2 and MERRA-Land is better than MERRA. We test whether the improved land surface hydrology in MERRA-2 leads to the expected improvements in the land surface energy fluxes and 2 m air temperatures (T2m).

Verification of land-atmosphere coupling in forecast models, reanalyses and land surface models using flux site observations.

PubMed

Dirmeyer, Paul A; Chen, Liang; Wu, Jiexia; Shin, Chul-Su; Huang, Bohua; Cash, Benjamin A; Bosilovich, Michael G; Mahanama, Sarith; Koster, Randal D; Santanello, Joseph A; Ek, Michael B; Balsamo, Gianpaolo; Dutra, Emanuel; Lawrence, D M

2018-02-01

We confront four model systems in three configurations (LSM, LSM+GCM, and reanalysis) with global flux tower observations to validate states, surface fluxes, and coupling indices between land and atmosphere. Models clearly under-represent the feedback of surface fluxes on boundary layer properties (the atmospheric leg of land-atmosphere coupling), and may over-represent the connection between soil moisture and surface fluxes (the terrestrial leg). Models generally under-represent spatial and temporal variability relative to observations, which is at least partially an artifact of the differences in spatial scale between model grid boxes and flux tower footprints. All models bias high in near-surface humidity and downward shortwave radiation, struggle to represent precipitation accurately, and show serious problems in reproducing surface albedos. These errors create challenges for models to partition surface energy properly and errors are traceable through the surface energy and water cycles. The spatial distribution of the amplitude and phase of annual cycles (first harmonic) are generally well reproduced, but the biases in means tend to reflect in these amplitudes. Interannual variability is also a challenge for models to reproduce. Our analysis illuminates targets for coupled land-atmosphere model development, as well as the value of long-term globally-distributed observational monitoring.

An energy-based equilibrium contact angle boundary condition on jagged surfaces for phase-field methods.

PubMed

Frank, Florian; Liu, Chen; Scanziani, Alessio; Alpak, Faruk O; Riviere, Beatrice

2018-08-01

We consider an energy-based boundary condition to impose an equilibrium wetting angle for the Cahn-Hilliard-Navier-Stokes phase-field model on voxel-set-type computational domains. These domains typically stem from μCT (micro computed tomography) imaging of porous rock and approximate a (on μm scale) smooth domain with a certain resolution. Planar surfaces that are perpendicular to the main axes are naturally approximated by a layer of voxels. However, planar surfaces in any other directions and curved surfaces yield a jagged/topologically rough surface approximation by voxels. For the standard Cahn-Hilliard formulation, where the contact angle between the diffuse interface and the domain boundary (fluid-solid interface/wall) is 90°, jagged surfaces have no impact on the contact angle. However, a prescribed contact angle smaller or larger than 90° on jagged voxel surfaces is amplified. As a remedy, we propose the introduction of surface energy correction factors for each fluid-solid voxel face that counterbalance the difference of the voxel-set surface area with the underlying smooth one. The discretization of the model equations is performed with the discontinuous Galerkin method. However, the presented semi-analytical approach of correcting the surface energy is equally applicable to other direct numerical methods such as finite elements, finite volumes, or finite differences, since the correction factors appear in the strong formulation of the model. Copyright © 2018 Elsevier Inc. All rights reserved.

Variations in debris distribution and thickness on Himalayan debris-covered glaciers

NASA Astrophysics Data System (ADS)

Gibson, Morgan; Rowan, Ann; Irvine-Fynn, Tristram; Quincey, Duncan; Glasser, Neil

2016-04-01

Many Himalayan glaciers are characterised by extensive supraglacial debris coverage; in Nepal 33% of glaciers exhibit a continuous layer of debris covering their ablation areas. The presence of such a debris layer modulates a glacier's response to climatic change. However, the impact of this modulation is poorly constrained due to inadequate quantification of the impact of supraglacial debris on glacier surface energy balance. Few data exist to describe spatial and temporal variations in parameters such as debris thickness, albedo and surface roughness in energy balance calculations. Consequently, improved understanding of how debris affects Himalayan glacier ablation requires the assessment of surface energy balance model sensitivity to spatial and temporal variability in these parameters. Measurements of debris thickness, surface temperature, reflectance and roughness were collected across Khumbu Glacier during the pre- and post-monsoon seasons of 2014 and 2015. The extent of the spatial variation in each of these parameters are currently being incorporated into a point-based glacier surface energy balance model (CMB-RES, Collier et al., 2014, The Cryosphere), applied on a pixel-by-pixel basis to the glacier surface, to ascertain the sensitivity of glacier surface energy balance and ablation values to these debris parameters. A time series of debris thickness maps have been produced for Khumbu Glacier over a 15-year period (2000-2015) using Mihalcea et al.'s (2008, Cold Reg. Sci. Technol.) method, which utilised multi-temporal ASTER thermal imagery and our in situ debris surface temperature and thickness measurements. Change detection between these maps allowed the identification of variations in debris thickness that could be compared to discrete measurements, glacier surface velocity and morphology of the debris-covered area. Debris thickness was found to vary spatially between 0.1 and 4 metres within each debris thickness map, and temporally on the order of 1 to 2 m. Temporal variability was a result of differential surface lowering, spatial variability in glacier surface velocities and intermittent input of debris to the glacier surface through mass movement. Most debris thickening is seen in initially thin areas of debris (< 0.4 m) or within ~1 km of the glacier terminus. Surface energy balance modelling is currently underway to determine the effect of these variations in debris thickness, and other parameters mentioned previously. Future work will be to calculate debris transport flux on the surface of Khumbu Glacier using the time series of debris thickness maps. Debris flux and refined energy balance calculations will then be incorporated into a 3-D ice flow model to determine the response of Khumbu Glacier to debris transport and climatic changes.

Application of remote sensing-based two-source energy balance model for mapping field surface fluxes with composite and component surface temperatures

USDA-ARS?s Scientific Manuscript database

Operational application of a remote sensing-based two source energy balance model (TSEB) to estimate evaportranspiration (ET) and the components evaporation (E), transpiration (T) at a range of space and time scales is very useful for managing water resources in arid and semiarid watersheds. The TSE...

An Earth Observation Land Data Assimilation System for Data from Multiple Wavelength Domains: Water and Energy Balance Components

NASA Astrophysics Data System (ADS)

Quaife, T. L.; Davenport, I. J.; Lines, E.; Styles, J.; Lewis, P.; Gurney, R. J.

2012-12-01

Satellite observations offer a spatially and temporally synoptic data source for constraining models of land surface processes, but exploitation of these data for such purposes has been largely ad-hoc to date. In part this is because traditional land surface models, and hence most land surface data assimilation schemes, have tended to focus on a specific component of the land surface problem; typically either surface fluxes of water and energy or biogeochemical cycles such as carbon and nitrogen. Furthermore the assimilation of satellite data into such models tends to be restricted to a single wavelength domain, for example passive microwave, thermal or optical, depending on the problem at hand. The next generation of land surface schemes, such as the Joint UK Land Environment Simulator (JULES) and the US Community Land Model (CLM) represent a broader range of processes but at the expense of increasing overall model complexity and in some cases reducing the level of detail in specific processes to accommodate this. Typically, the level of physical detail used to represent the interaction of electromagnetic radiation with the surface is not sufficient to enable prediction of intrinsic satellite observations (reflectance, brightness temperature and so on) and consequently these are not assimilated directly into the models. A seemingly attractive alternative is to assimilate high-level products derived from satellite observations but these are often only superficially related to the corresponding variables in land surface models due to conflicting assumptions between the two. This poster describes the water and energy balance modeling components of a project funded by the European Space Agency to develop a data assimilation scheme for the land surface and observation operators to translate between models and the intrinsic observations acquired by satellite missions. The rationale behind the design of the underlying process model is to represent the physics of the water and energy balance in as parsimonious manner as possible, using a force-restore approach, but describing the physics of electromagnetic radiation scattering at the surface sufficiently well that it is possible to assimilate the intrinsic observations made by remote sensing instruments. In this manner the initial configuration of the resulting scheme will be able to make optimal use of available satellite observations at arbitrary wavelengths and geometries. Model complexity can then be built up from this point whilst ensuring consistency with satellite observations.

Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111).

PubMed

Kroes, Geert-Jan; Pavanello, Michele; Blanco-Rey, María; Alducin, Maite; Auerbach, Daniel J

2014-08-07

Energy loss from the translational motion of an atom or molecule impinging on a metal surface to the surface may determine whether the incident particle can trap on the surface, and whether it has enough energy left to react with another molecule present at the surface. Although this is relevant to heterogeneous catalysis, the relative extent to which energy loss of hot atoms takes place to phonons or electron-hole pair (ehp) excitation, and its dependence on the system's parameters, remain largely unknown. We address these questions for two systems that present an extreme case of the mass ratio of the incident atom to the surface atom, i.e., H + Cu(111) and H + Au(111), by presenting adiabatic ab initio molecular dynamics (AIMD) predictions of the energy loss and angular distributions for an incidence energy of 5 eV. The results are compared to the results of AIMDEFp calculations modeling energy loss to ehp excitation using an electronic friction ("EF") model applied to the AIMD trajectories, so that the energy loss to the electrons is calculated "post" ("p") the computation of the AIMD trajectory. The AIMD calculations predict average energy losses of 0.38 eV for Cu(111) and 0.13-0.14 eV for Au(111) for H-atoms that scatter from these surfaces without penetrating the surface. These energies closely correspond with energy losses predicted with Baule models, which is suggestive of structure scattering. The predicted adiabatic integral energy loss spectra (integrated over all final scattering angles) all display a lowest energy peak at an energy corresponding to approximately 80% of the average adiabatic energy loss for non-penetrative scattering. In the adiabatic limit, this suggests a way of determining the approximate average energy loss of non-penetratively scattered H-atoms from the integral energy loss spectrum of all scattered H-atoms. The AIMDEFp calculations predict that in each case the lowest energy loss peak should show additional energy loss in the range 0.2-0.3 eV due to ehp excitation, which should be possible to observe. The average non-adiabatic energy losses for non-penetrative scattering exceed the adiabatic losses to phonons by 0.9-1.0 eV. This suggests that for scattering of hyperthermal H-atoms from coinage metals the dominant energy dissipation channel should be to ehp excitation. These predictions can be tested by experiments that combine techniques for generating H-atom beams that are well resolved in translational energy and for detecting the scattered atoms with high energy-resolution.

Floating and Tether-Coupled Adhesion of Bacteria to Hydrophobic and Hydrophilic Surfaces

PubMed Central

2018-01-01

Models for bacterial adhesion to substratum surfaces all include uncertainty with respect to the (ir)reversibility of adhesion. In a model, based on vibrations exhibited by adhering bacteria parallel to a surface, adhesion was described as a result of reversible binding of multiple bacterial tethers that detach from and successively reattach to a surface, eventually making bacterial adhesion irreversible. Here, we use total internal reflection microscopy to determine whether adhering bacteria also exhibit variations over time in their perpendicular distance above surfaces. Streptococci with fibrillar surface tethers showed perpendicular vibrations with amplitudes of around 5 nm, regardless of surface hydrophobicity. Adhering, nonfibrillated streptococci vibrated with amplitudes around 20 nm above a hydrophobic surface. Amplitudes did not depend on ionic strength for either strain. Calculations of bacterial energies from their distances above the surfaces using the Boltzman equation showed that bacteria with fibrillar tethers vibrated as a harmonic oscillator. The energy of bacteria without fibrillar tethers varied with distance in a comparable fashion as the DLVO (Derjaguin, Landau, Verwey, and Overbeek)-interaction energy. Distance variations above the surface over time of bacteria with fibrillar tethers are suggested to be governed by the harmonic oscillations, allowed by elasticity of the tethers, piercing through the potential energy barrier. Bacteria without fibrillar tethers “float” above a surface in the secondary energy minimum, with their perpendicular displacement restricted by their thermal energy and the width of the secondary minimum. The distinction between “tether-coupled” and “floating” adhesion is new, and may have implications for bacterial detachment strategies. PMID:29649869

Influence of Soil Heterogeneity on Mesoscale Land Surface Fluxes During Washita '92

NASA Technical Reports Server (NTRS)

Jasinski, Michael F.; Jin, Hao

1998-01-01

The influence of soil heterogeneity on the partitioning of mesoscale land surface energy fluxes at diurnal time scales is investigated over a 10(exp 6) sq km domain centered on the Little Washita Basin, Oklahoma, for the period June 10 - 18, 1992. The sensitivity study is carried out using MM5/PLACE, the Penn State/NCAR MM5 model enhanced with the Parameterization for Land-Atmosphere-Cloud Exchange or PLACE. PLACE is a one-dimensional land surface model possessing detailed plant and soil water physics algorithms, multiple soil layers, and the capacity to model subgrid heterogeneity. A series of 12-hour simulations were conducted with identical atmospheric initialization and land surface characterization but with different initial soil moisture and texture. A comparison then was made of the simulated land surface energy flux fields, the partitioning of net radiation into latent and sensible heat, and the soil moisture fields. Results indicate that heterogeneity in both soil moisture and texture affects the spatial distribution and partitioning of mesoscale energy balance. Spatial averaging results in an overprediction of latent heat flux, and an underestimation of sensible heat flux. In addition to the primary focus on the partitioning of the land surface energy, the modeling effort provided an opportunity to examine the issue of initializing the soil moisture fields for coupled three-dimensional models. For the present case, the initial soil moisture and temperature were determined from off-line modeling using PLACE at each grid box, driven with a combination of observed and assimilated data fields.

Surface Energy Balance System for Estimating Daily Evapotranspiration Rates in the Texas High Plains

USDA-ARS?s Scientific Manuscript database

Numerous energy balance (EB) algorithms have been developed to use remote sensing data for mapping evapotranspiration (ET) on a regional basis. Adopting any single or a combination of these models for an operational ET remote sensing program requires thorough evaluation. The Surface Energy Balance S...

Development and verification of a new wind speed forecasting system using an ensemble Kalman filter data assimilation technique in a fully coupled hydrologic and atmospheric model

NASA Astrophysics Data System (ADS)

Williams, John L.; Maxwell, Reed M.; Monache, Luca Delle

2013-12-01

Wind power is rapidly gaining prominence as a major source of renewable energy. Harnessing this promising energy source is challenging because of the chaotic nature of wind and its inherently intermittent nature. Accurate forecasting tools are critical to support the integration of wind energy into power grids and to maximize its impact on renewable energy portfolios. We have adapted the Data Assimilation Research Testbed (DART), a community software facility which includes the ensemble Kalman filter (EnKF) algorithm, to expand our capability to use observational data to improve forecasts produced with a fully coupled hydrologic and atmospheric modeling system, the ParFlow (PF) hydrologic model and the Weather Research and Forecasting (WRF) mesoscale atmospheric model, coupled via mass and energy fluxes across the land surface, and resulting in the PF.WRF model. Numerous studies have shown that soil moisture distribution and land surface vegetative processes profoundly influence atmospheric boundary layer development and weather processes on local and regional scales. We have used the PF.WRF model to explore the connections between the land surface and the atmosphere in terms of land surface energy flux partitioning and coupled variable fields including hydraulic conductivity, soil moisture, and wind speed and demonstrated that reductions in uncertainty in these coupled fields realized through assimilation of soil moisture observations propagate through the hydrologic and atmospheric system. The sensitivities found in this study will enable further studies to optimize observation strategies to maximize the utility of the PF.WRF-DART forecasting system.

Design of a hybrid emissivity domestic electric oven

NASA Astrophysics Data System (ADS)

Isik, Ozgur; Onbasioglu, Seyhan Uygur

2017-10-01

In this study, the radiative properties of the surfaces of an electric oven were investigated. Using experimental data related to an oven-like enclosure, a novel combination of surface properties was developed. Three different surface emissivity combinations were analysed experimentally: low-emissivity, high emissivity (black-coated), and hybrid emissivity. The term "hybrid emissivity design" here corresponds to an enclosure with some high emissive and some low-emissive surfaces. The experiments were carried out according to the EN 50304 standard. When a brick (load) was placed in the enclosure, the view factors between its surfaces were calculated with the Monte Carlo method. These and the measured surface temperatures were then used to calculate the radiative heat fluxes on the surfaces of the load. The three different models were compared with respect to energy consumption and baking time. The hybrid model performed best, with the highest radiative heat transfer between the surfaces of the enclosure and the load and minimum heat loss from the cavity. Thus, it was the most efficient model with the lowest energy consumption and the shortest baking time. The recent European Union regulation regarding the energy labelling of domestic ovens was used.

Surface Properties of PEMFC Gas Diffusion Layers

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

WoodIII, David L; Rulison, Christopher; Borup, Rodney

2010-01-01

The wetting properties of PEMFC Gas Diffusion Layers (GDLs) were quantified by surface characterization measurements and modeling of material properties. Single-fiber contact-angle and surface energy (both Zisman and Owens-Wendt) data of a wide spectrum of GDL types is presented to delineate the effects of hydrophobic post-processing treatments. Modeling of the basic sessile-drop contact angle demonstrates that this value only gives a fraction of the total picture of interfacial wetting physics. Polar forces are shown to contribute 10-20 less than dispersive forces to the composite wetting of GDLs. Internal water contact angles obtained from Owens-Wendt analysis were measured at 13-19 highermore » than their single-fiber counterparts. An inverse relationship was found between internal contact angle and both Owens-Wendt surface energy and % polarity of the GDL. The most sophisticated PEMFC mathematical models use either experimentally measured capillary pressures or the standard Young-Laplace capillary-pressure equation. Based on the results of the Owens-Wendt analysis, an advancement to the Young-Laplace equation is proposed for use in these mathematical models, which utilizes only solid surface energies and fractional surface coverage of fluoropolymer. Capillary constants for the spectrum of analyzed GDLs are presented for the same purpose.« less

A continuum state variable theory to model the size-dependent surface energy of nanostructures.

PubMed

Jamshidian, Mostafa; Thamburaja, Prakash; Rabczuk, Timon

2015-10-14

We propose a continuum-based state variable theory to quantify the excess surface free energy density throughout a nanostructure. The size-dependent effect exhibited by nanoplates and spherical nanoparticles i.e. the reduction of surface energy with reducing nanostructure size is well-captured by our continuum state variable theory. Our constitutive theory is also able to predict the reducing energetic difference between the surface and interior (bulk) portions of a nanostructure with decreasing nanostructure size.

Computational model for noncontact atomic force microscopy: energy dissipation of cantilever.

PubMed

Senda, Yasuhiro; Blomqvist, Janne; Nieminen, Risto M

2016-09-21

We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model.

Jump rates for surface diffusion of large molecules from first principles

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

Shea, Patrick, E-mail: patrick.shea@dal.ca; Kreuzer, Hans Jürgen

2015-04-21

We apply a recently developed stochastic model for the surface diffusion of large molecules to calculate jump rates for 9,10-dithioanthracene on a Cu(111) surface. The necessary input parameters for the stochastic model are calculated from first principles using density functional theory (DFT). We find that the inclusion of van der Waals corrections to the DFT energies is critical to obtain good agreement with experimental results for the adsorption geometry and energy barrier for diffusion. The predictions for jump rates in our model are in excellent agreement with measured values and show a marked improvement over transition state theory (TST). Wemore » find that the jump rate prefactor is reduced by an order of magnitude from the TST estimate due to frictional damping resulting from energy exchange with surface phonons, as well as a rotational mode of the diffusing molecule.« less

Investigation of surface boundary conditions for continuum modeling of RF plasmas

NASA Astrophysics Data System (ADS)

Wilson, A.; Shotorban, B.

2018-05-01

This work was motivated by a lacking general consensus in the exact form of the boundary conditions (BCs) required on the solid surfaces for the continuum modeling of Radiofrequency (RF) plasmas. Various kinds of number and energy density BCs on solid surfaces were surveyed, and how they interacted with the electric potential BC to affect the plasma was examined in two fundamental RF plasma reactor configurations. A second-order local mean energy approximation with equations governing the electron and ion number densities and the electron energy density was used to model the plasmas. Zero densities and various combinations of drift, diffusion, and thermal fluxes were considered to set up BCs. It was shown that the choice of BC can have a significant impact on the sheath and bulk plasma. The thermal and diffusion fluxes to the surface were found to be important. A pure drift BC for dielectric walls failed to produce a sheath.

Electromagnetic Modeling, Optimization and Uncertainty Quantification for Antenna and Radar Systems Surfaces Scattering and Energy Absorption

DTIC Science & Technology

2017-03-06

design of antenna and radar systems, energy absorption and scattering by rough-surfaces. This work has lead to significant new methodologies , including...problems in the field of electromagnetic propagation and scattering, with applicability to design of antenna and radar systems, energy absorption...and scattering by rough-surfaces. This work has lead to significant new methodologies , including introduction of a certain Windowed Green Function

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.

Botswana water and surface energy balance research program. Part 1: Integrated approach and field campaign results

NASA Technical Reports Server (NTRS)

Vandegriend, A. A.; Owe, M.; Vugts, H. F.; Ramothwa, G. K.

1992-01-01

The Botswana water and surface energy balance research program was developed to study and evaluate the integrated use of multispectral satellite remote sensing for monitoring the hydrological status of the Earth's surface. Results of the first part of the program (Botswana 1) which ran from 1 Jan. 1988 - 31 Dec. 1990 are summarized. Botswana 1 consisted of two major, mutually related components: a surface energy balance modeling component, built around an extensive field campaign; and a passive microwave research component which consisted of a retrospective study of large scale moisture conditions and Nimbus scanning multichannel microwave radiometer microwave signatures. The integrated approach of both components in general are described and activities performed during the surface energy modeling component including the extensive field campaign are summarized. The results of the passive microwave component are summarized. The key of the field campaign was a multilevel approach, whereby measurements by various similar sensors were made at several altitudes and resolution. Data collection was performed at two adjacent sites of contrasting surface character. The following measurements were made: micrometeorological measurements, surface temperatures, soil temperatures, soil moisture, vegetation (leaf area index and biomass), satellite data, aircraft data, atmospheric soundings, stomatal resistance, and surface emissivity.

Simple Forest Canopy Thermal Exitance Model

NASA Technical Reports Server (NTRS)

Smith J. A.; Goltz, S. M.

1999-01-01

We describe a model to calculate brightness temperature and surface energy balance for a forest canopy system. The model is an extension of an earlier vegetation only model by inclusion of a simple soil layer. The root mean square error in brightness temperature for a dense forest canopy was 2.5 C. Surface energy balance predictions were also in good agreement. The corresponding root mean square errors for net radiation, latent, and sensible heat were 38.9, 30.7, and 41.4 W/sq m respectively.

An Analysis of Inter-annual Variability and Uncertainty of Continental Surface Heat Fluxes

NASA Astrophysics Data System (ADS)

Huang, S. Y.; Deng, Y.; Wang, J.

2016-12-01

The inter-annual variability and the corresponding uncertainty of land surface heat fluxes during the first decade of the 21st century are re-evaluated at continental scale based on the heat fluxes estimated by the maximum entropy production (MEP) model. The MEP model predicted heat fluxes are constrained by surface radiation fluxes, automatically satisfy surface energy balance, and are independent of temperature/moisture gradient, wind speed, and roughness lengths. The surface radiation fluxes and temperature data from Clouds and the Earth's Radiant Energy System and the surface specific humidity data from Modern-Era Retrospective analysis for Research and Applications were used to reproduce the global surface heat fluxes with land-cover data from the NASA Energy and Water cycle Study (NEWS). Our analysis shows that the annual means of continental latent heat fluxes have increasing trends associated with increasing trends in surface net radiative fluxes. The sensible heat fluxes also have increasing trends over most continents except for South America. Ground heat fluxes have little trends. The continental-scale analysis of the MEP fluxes are compared with other existing global surface fluxes data products and the implications of the results for inter-annual to decadal variability of regional surface energy budget are discussed.

Comparison of four different energy balance models for estimating evapotranspiration in the Midwestern United States

USGS Publications Warehouse

Singh, Ramesh K.; Senay, Gabriel B.

2016-01-01

The development of different energy balance models has allowed users to choose a model based on its suitability in a region. We compared four commonly used models—Mapping EvapoTranspiration at high Resolution with Internalized Calibration (METRIC) model, Surface Energy Balance Algorithm for Land (SEBAL) model, Surface Energy Balance System (SEBS) model, and the Operational Simplified Surface Energy Balance (SSEBop) model—using Landsat images to estimate evapotranspiration (ET) in the Midwestern United States. Our models validation using three AmeriFlux cropland sites at Mead, Nebraska, showed that all four models captured the spatial and temporal variation of ET reasonably well with an R2 of more than 0.81. Both the METRIC and SSEBop models showed a low root mean square error (<0.93 mm·day−1) and a high Nash–Sutcliffe coefficient of efficiency (>0.80), whereas the SEBAL and SEBS models resulted in relatively higher bias for estimating daily ET. The empirical equation of daily average net radiation used in the SEBAL and SEBS models for upscaling instantaneous ET to daily ET resulted in underestimation of daily ET, particularly when the daily average net radiation was more than 100 W·m−2. Estimated daily ET for both cropland and grassland had some degree of linearity with METRIC, SEBAL, and SEBS, but linearity was stronger for evaporative fraction. Thus, these ET models have strengths and limitations for applications in water resource management.

Modeling ferroelectric film properties and size effects from tetragonal interlayer in Hf1-xZrxO2 grains

NASA Astrophysics Data System (ADS)

Künneth, Christopher; Materlik, Robin; Kersch, Alfred

2017-05-01

Size effects from surface or interface energy play a pivotal role in stabilizing the ferroelectric phase in recently discovered thin film Zirconia-Hafnia. However, sufficient quantitative understanding has been lacking due to the interference with the stabilizing effect from dopants. For the important class of undoped Hf1-xZrxO2, a phase stability model based on free energy from Density functional theory (DFT) and surface energy values adapted to the sparse experimental and theoretical data has been successful to describe key properties of the available thin film data. Since surfaces and interfaces are prone to interference, the predictive capability of the model is surprising and directs to a hitherto undetected, underlying reason. New experimental data hint on the existence of an interlayer on the grain surface fixed in the tetragonal phase possibly shielding from external influence. To explore the consequences of such a mechanism, we develop an interface free energy model to include the fixed interlayer, generalize the grain model to include a grain radius distribution, calculate average polarization and permittivity, and compare the model with available experimental data. Since values for interface energies are sparse or uncertain, we obtain its values from minimizing the least square difference between predicted key parameters to experimental data in a global optimization. Since the detailed values for DFT energies depend on the chosen method, we repeat the search for different computed data sets and come out with quantitatively different but qualitatively consistent values for interface energies. The resulting values are physically very reasonable and the model is able to give qualitative prediction. On the other hand, the optimization reveals that the model is not able to fully capture the experimental data. We discuss possible physical effects and directions of research to possibly close this gap.

Quantifying the Terrestrial Surface Energy Fluxes Using Remotely-Sensed Satellite Data

NASA Astrophysics Data System (ADS)

Siemann, Amanda Lynn

The dynamics of the energy fluxes between the land surface and the atmosphere drive local and regional climate and are paramount to understand the past, present, and future changes in climate. Although global reanalysis datasets, land surface models (LSMs), and climate models estimate these fluxes by simulating the physical processes involved, they merely simulate our current understanding of these processes. Global estimates of the terrestrial, surface energy fluxes based on observations allow us to capture the dynamics of the full climate system. Remotely-sensed satellite data is the source of observations of the land surface which provide the widest spatial coverage. Although net radiation and latent heat flux global, terrestrial, surface estimates based on remotely-sensed satellite data have progressed, comparable sensible heat data products and ground heat flux products have not progressed at this scale. Our primary objective is quantifying and understanding the terrestrial energy fluxes at the Earth's surface using remotely-sensed satellite data with consistent development among all energy budget components [through the land surface temperature (LST) and input meteorology], including validation of these products against in-situ data, uncertainty assessments, and long-term trend analysis. The turbulent fluxes are constrained by the available energy using the Bowen ratio of the un-constrained products to ensure energy budget closure. All final products are within uncertainty ranges of literature values, globally. When validated against the in-situ estimates, the sensible heat flux estimates using the CFSR air temperature and constrained with the products using the MODIS albedo produce estimates closest to the FLUXNET in-situ observations. Poor performance over South America is consistent with the largest uncertainties in the energy budget. From 1984-2007, the longwave upward flux increase due to the LST increase drives the net radiation decrease, and the decrease in the available energy balances the decrease in the sensible heat flux. These datasets are useful for benchmarking climate models and LSM output at the global annual scale and the regional scale subject to the regional uncertainties and performance. Future work should improve the input data, particularly the temperature gradient and Zilitinkevich empirical constant, to reduce uncertainties.

Size effects and strain localization in atomic-scale cleavage modeling

NASA Astrophysics Data System (ADS)

Elsner, B. A. M.; Müller, S.

2015-09-01

In this work, we study the adhesion and decohesion of Cu(1 0 0) surfaces using density functional theory (DFT) calculations. An upper stress to surface decohesion is obtained via the universal binding energy relation (UBER), but the model is limited to rigid separation of bulk-terminated surfaces. When structural relaxations are included, an unphysical size effect arises if decohesion is considered to occur as soon as the strain energy equals the energy of the newly formed surfaces. We employ the nudged elastic band (NEB) method to show that this size effect is opposed by a size-dependency of the energy barriers involved in the transition. Further, we find that the transition occurs via a localization of bond strain in the vicinity of the cleavage plane, which resembles the strain localization at the tip of a sharp crack that is predicted by linear elastic fracture mechanics.

Size effects and strain localization in atomic-scale cleavage modeling.

PubMed

Elsner, B A M; Müller, S

2015-09-04

In this work, we study the adhesion and decohesion of Cu(1 0 0) surfaces using density functional theory (DFT) calculations. An upper stress to surface decohesion is obtained via the universal binding energy relation (UBER), but the model is limited to rigid separation of bulk-terminated surfaces. When structural relaxations are included, an unphysical size effect arises if decohesion is considered to occur as soon as the strain energy equals the energy of the newly formed surfaces. We employ the nudged elastic band (NEB) method to show that this size effect is opposed by a size-dependency of the energy barriers involved in the transition. Further, we find that the transition occurs via a localization of bond strain in the vicinity of the cleavage plane, which resembles the strain localization at the tip of a sharp crack that is predicted by linear elastic fracture mechanics.

Assimilation of Goes-Derived Skin Temperature Tendencies into Mesoscale Models to Improve Forecasts of near Surface Air Temperature and Mixing Ratio

NASA Technical Reports Server (NTRS)

Lapenta, William M.; McNider, Richard T.; Suggs, Ron; Jedlovec, Gary; Robertson, Franklin R.

1998-01-01

A technique has been developed for assimilating GOES-FR skin temperature tendencies into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature chance closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite-observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. An advantage of this technique for short-range forecasts (0-48 h) is that it does not require a complex land-surface formulation within the atmospheric model. As a result, the need to specify poorly known soil and vegetative characteristics is eliminated. The GOES assimilation technique has been incorporated into the PSU/NCAR MM5. Results will be presented to demonstrate the ability of the assimilation scheme to improve short- term (0-48h) simulations of near-surface air temperature and mixing ratio during the warm season for several selected cases which exhibit a variety of atmospheric and land-surface conditions. In addition, validation of terms in the simulated surface energy budget will be presented using in situ data collected at the Southern Great Plains (SGP) Cloud And Radiation Testbed (CART) site as part of the Atmospheric Radiation Measurements Program (ARM).

From brittle to ductile fracture in disordered materials.

PubMed

Picallo, Clara B; López, Juan M; Zapperi, Stefano; Alava, Mikko J

2010-10-08

We introduce a lattice model able to describe damage and yielding in heterogeneous materials ranging from brittle to ductile ones. Ductile fracture surfaces, obtained when the system breaks once the strain is completely localized, are shown to correspond to minimum energy surfaces. The similarity of the resulting fracture paths to the limits of brittle fracture or minimum energy surfaces is quantified. The model exhibits a smooth transition from brittleness to ductility. The dynamics of yielding exhibits avalanches with a power-law distribution.

Two-dimensional quasistatic stationary short range surface plasmons in flat nanoprisms.

PubMed

Nelayah, J; Kociak, M; Stéphan, O; Geuquet, N; Henrard, L; García de Abajo, F J; Pastoriza-Santos, I; Liz-Marzán, L M; Colliex, C

2010-03-10

We report on the nanometer scale spectral imaging of surface plasmons within individual silver triangular nanoprisms by electron energy loss spectroscopy and on related discrete dipole approximation simulations. A dependence of the energy and intensity of the three detected modes as function of the edge length is clearly identified both experimentally and with simulations. We show that for experimentally available prisms (edge lengths ca. 70 to 300 nm) the energies and intensities of the different modes show a monotonic dependence as function of the aspect ratio of the prisms. For shorter or longer prisms, deviations to this behavior are identified thanks to simulations. These modes have symmetric charge distribution and result from the strong coupling of the upper and lower triangular surfaces. They also form a standing wave in the in-plane direction and are identified as quasistatic short range surface plasmons of different orders as emphasized within a continuum dielectric model. This model explains in simple terms the measured and simulated energy and intensity changes as function of geometric parameters. By providing a unified vision of surface plasmons in platelets, such a model should be useful for engineering of the optical properties of metallic nanoplatelets.

Utility of remote sensing-based surface energy balance models to track water stress in rain-fed switchgrass under dry and wet conditions

USDA-ARS?s Scientific Manuscript database

The ability of remote sensing-based surface energy balance (SEB) models to track water stress in rain-fed switchgrass has not been explored yet. In this paper, the theoretical framework of crop water stress index (CWSI) was utilized to estimate CWSI in rain-fed switchgrass (Panicum virgatum L.) usin...

A method for computing ion energy distributions for multifrequency capacitive discharges

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

Wu, Alan C. F.; Lieberman, M. A.; Verboncoeur, J. P.

2007-03-01

The ion energy distribution (IED) at a surface is an important parameter for processing in multiple radio frequency driven capacitive discharges. An analytical model is developed for the IED in a low pressure discharge based on a linear transfer function that relates the time-varying sheath voltage to the time-varying ion energy response at the surface. This model is in good agreement with particle-in-cell simulations over a wide range of single, dual, and triple frequency driven capacitive discharge excitations.

Hierarchical Protein Free Energy Landscapes from Variationally Enhanced Sampling.

PubMed

Shaffer, Patrick; Valsson, Omar; Parrinello, Michele

2016-12-13

In recent work, we demonstrated that it is possible to obtain approximate representations of high-dimensional free energy surfaces with variationally enhanced sampling ( Shaffer, P.; Valsson, O.; Parrinello, M. Proc. Natl. Acad. Sci. , 2016 , 113 , 17 ). The high-dimensional spaces considered in that work were the set of backbone dihedral angles of a small peptide, Chignolin, and the high-dimensional free energy surface was approximated as the sum of many two-dimensional terms plus an additional term which represents an initial estimate. In this paper, we build on that work and demonstrate that we can calculate high-dimensional free energy surfaces of very high accuracy by incorporating additional terms. The additional terms apply to a set of collective variables which are more coarse than the base set of collective variables. In this way, it is possible to build hierarchical free energy surfaces, which are composed of terms that act on different length scales. We test the accuracy of these free energy landscapes for the proteins Chignolin and Trp-cage by constructing simple coarse-grained models and comparing results from the coarse-grained model to results from atomistic simulations. The approach described in this paper is ideally suited for problems in which the free energy surface has important features on different length scales or in which there is some natural hierarchy.

A physically based model of global freshwater surface temperature

NASA Astrophysics Data System (ADS)

Beek, Ludovicus P. H.; Eikelboom, Tessa; Vliet, Michelle T. H.; Bierkens, Marc F. P.

2012-09-01

Temperature determines a range of physical properties of water and exerts a strong control on surface water biogeochemistry. Thus, in freshwater ecosystems the thermal regime directly affects the geographical distribution of aquatic species through their growth and metabolism and indirectly through their tolerance to parasites and diseases. Models used to predict surface water temperature range between physically based deterministic models and statistical approaches. Here we present the initial results of a physically based deterministic model of global freshwater surface temperature. The model adds a surface water energy balance to river discharge modeled by the global hydrological model PCR-GLOBWB. In addition to advection of energy from direct precipitation, runoff, and lateral exchange along the drainage network, energy is exchanged between the water body and the atmosphere by shortwave and longwave radiation and sensible and latent heat fluxes. Also included are ice formation and its effect on heat storage and river hydraulics. We use the coupled surface water and energy balance model to simulate global freshwater surface temperature at daily time steps with a spatial resolution of 0.5° on a regular grid for the period 1976-2000. We opt to parameterize the model with globally available data and apply it without calibration in order to preserve its physical basis with the outlook of evaluating the effects of atmospheric warming on freshwater surface temperature. We validate our simulation results with daily temperature data from rivers and lakes (U.S. Geological Survey (USGS), limited to the USA) and compare mean monthly temperatures with those recorded in the Global Environment Monitoring System (GEMS) data set. Results show that the model is able to capture the mean monthly surface temperature for the majority of the GEMS stations, while the interannual variability as derived from the USGS and NOAA data was captured reasonably well. Results are poorest for the Arctic rivers because the timing of ice breakup is predicted too late in the year due to the lack of including a mechanical breakup mechanism. Moreover, surface water temperatures for tropical rivers were overestimated, most likely due to an overestimation of rainfall temperature and incoming shortwave radiation. The spatiotemporal variation of water temperature reveals large temperature differences between water and atmosphere for the higher latitudes, while considerable lateral transport of heat can be observed for rivers crossing hydroclimatic zones, such as the Nile, the Mississippi, and the large rivers flowing to the Arctic. Overall, our model results show promise for future projection of global surface freshwater temperature under global change.

Effect of a skin-deep surface zone on the formation of a two-dimensional electron gas at a semiconductor surface

NASA Astrophysics Data System (ADS)

Olszowska, Natalia; Lis, Jakub; Ciochon, Piotr; Walczak, Łukasz; Michel, Enrique G.; Kolodziej, Jacek J.

2016-09-01

Two-dimensional electron gases (2DEGs) at surfaces and interfaces of semiconductors are described straightforwardly with a one-dimensional (1D) self-consistent Poisson-Schrödinger scheme. However, their band energies have not been modeled correctly in this way. Using angle-resolved photoelectron spectroscopy we study the band structures of 2DEGs formed at sulfur-passivated surfaces of InAs(001) as a model system. Electronic properties of these surfaces are tuned by changing the S coverage, while keeping a high-quality interface, free of defects and with a constant doping density. In contrast to earlier studies we show that the Poisson-Schrödinger scheme predicts the 2DEG band energies correctly but it is indispensable to take into account the existence of the physical surface. The surface substantially influences the band energies beyond simple electrostatics, by setting nontrivial boundary conditions for 2DEG wave functions.

Transient finite element analysis of electric double layer using Nernst-Planck-Poisson equations with a modified Stern layer.

PubMed

Lim, Jongil; Whitcomb, John; Boyd, James; Varghese, Julian

2007-01-01

A finite element implementation of the transient nonlinear Nernst-Planck-Poisson (NPP) and Nernst-Planck-Poisson-modified Stern (NPPMS) models is presented. The NPPMS model uses multipoint constraints to account for finite ion size, resulting in realistic ion concentrations even at high surface potential. The Poisson-Boltzmann equation is used to provide a limited check of the transient models for low surface potential and dilute bulk solutions. The effects of the surface potential and bulk molarity on the electric potential and ion concentrations as functions of space and time are studied. The ability of the models to predict realistic energy storage capacity is investigated. The predicted energy is much more sensitive to surface potential than to bulk solution molarity.

Slow positrons in the study of surface and near-surface defects

NASA Astrophysics Data System (ADS)

Lynn, K. G.

A general theoretical model is presented which includes the probability of a positron diffusing back to the surface after implantation, and thermalization in samples containing various defects. This model incorporates surface state and thermal desorption from this state, as well as reflection back into the bulk. With this model vacancy formation enthalpies, activation energies of positrons from surface states, and specific trapping rates are deduced from the positronium fraction data. An amorphous Al/sub x/O/sub y/ overlayer on Al is discussed as an example of trapping in overlayers. In well-annealed single crystal samples, the positron is shown to be freely diffusing at low temperatures, whereas in a neutron-irradiatied Al single crystal sample the positron is localized at low positron binding energy defects presumably created during irradiation.

Does surface roughness dominate biophysical forcing of land use and land cover change in the eastern United States?

NASA Astrophysics Data System (ADS)

Burakowski, E. A.; Tawfik, A. B.; Ouimette, A.; Lepine, L. C.; Ollinger, S. V.; Bonan, G. B.; Zarzycki, C. M.; Novick, K. A.

2016-12-01

Changes in land use, land cover, or both promote changes in surface temperature that can amplify or dampen long-term trends driven by natural and anthropogenic climate change by modifying the surface energy budget, primarily through differences in albedo, evapotranspiration, and aerodynamic roughness. Recent advances in variable resolution global models provide the tools necessary to investigate local and global impacts of land use and land cover change by embedding a high-resolution grid over areas of interest in a seamless and computationally efficient manner. Here, we used two eddy covariance tower clusters in the Eastern US (University of New Hampshire UNH and Duke Forest) to validate simulation of surface energy fluxes and properties by the uncoupled Community Land Model (PTCLM4.5) and coupled land-atmosphere Variable-Resolution Community Earth System Model (VR-CESM1.3). Surface energy fluxes and properties are generally well captured by the models for grassland sites, however forested sites tend to underestimate latent heat and overestimate sensible heat flux. Surface roughness emerged as the dominant biophysical forcing factor affecting surface temperature in the eastern United States, generally leading to warmer nighttime temperatures and cooler daytime temperatures. However, the sign and magnitude of the roughness effect on surface temperature was highly sensitive to the calculation of aerodynamic resistance to heat transfer.

An attempt to apply the inelastic thermal spike model to surface modifications of CaF2 induced by highly charged ions: comparison to swift heavy ions effects and extension to some others material.

PubMed

Dufour, C; Khomrenkov, V; Wang, Y Y; Wang, Z G; Aumayr, F; Toulemonde, M

2017-03-08

Surface damage appears on materials irradiated by highly charged ions (HCI). Since a direct link has been found between surface damage created by HCI with the one created by swift heavy ions (SHI), the inelastic thermal spike model (i-TS model) developed to explain track creation resulting from the electron excitation induced by SHI can also be applied to describe the response of materials under HCI which transfers its potential energy to electrons of the target. An experimental description of the appearance of the hillock-like nanoscale protrusions induced by SHI at the surface of CaF 2 is presented in comparison with track formation in bulk which shows that the only parameter on which we can be confident is the electronic energy loss threshold. Track size and electronic energy loss threshold resulting from SHI irradiation of CaF 2 is described by the i-TS model in a 2D geometry. Based on this description the i-TS model is extended to three dimensions to describe the potential threshold of appearance of protrusions by HCI in CaF 2 and to other crystalline materials (LiF, crystalline SiO 2 , mica, LiNbO 3 , SrTiO 3 , ZnO, TiO 2 , HOPG). The strength of the electron-phonon coupling and the depth in which the potential energy is deposited near the surface combined with the energy necessary to melt the material defines the classification of the material sensitivity. As done for SHI, the band gap of the material may play an important role in the determination of the depth in which the potential energy is deposited. Moreover larger is the initial potential energy and larger is the depth in which it is deposited.

New insight in the nature of surface magnetic anisotropy in iron borate

NASA Astrophysics Data System (ADS)

Strugatsky, M.; Seleznyova, K.; Zubov, V.; Kliava, J.

2018-02-01

The theory of surface magnetism of iron borate, FeBO3, has been extended by taking into consideration a crystal field contribution to the surface magnetic anisotropy energy. For this purpose, a model of distortion of the six-fold oxygen environment of iron ions in the near-surface layer of iron borate has been put forward. The spin Hamiltonian parameters for isolated Fe3+ ions in the distorted environment of the near-surface layer have been calculated using the Newman's superposition model. The crystal field contribution to the surface magnetic anisotropy energy has been calculated in the framework of the perturbation theory. The model developed allows concluding that the distortions of the iron environment produce a significant crystal field contribution to the surface magnetic anisotropy constant. The results of experimental studies of the surface magnetic anisotropy in iron borate can be described assuming the existence of relative contractions in the near-surface layer of the order of 1 %.

Reintroducing radiometric surface temperature into the Penman-Monteith formulation

NASA Astrophysics Data System (ADS)

Mallick, Kaniska; Boegh, Eva; Trebs, Ivonne; Alfieri, Joseph G.; Kustas, William P.; Prueger, John H.; Niyogi, Dev; Das, Narendra; Drewry, Darren T.; Hoffmann, Lucien; Jarvis, Andrew J.

2015-08-01

Here we demonstrate a novel method to physically integrate radiometric surface temperature (TR) into the Penman-Monteith (PM) formulation for estimating the terrestrial sensible and latent heat fluxes (H and λE) in the framework of a modified Surface Temperature Initiated Closure (STIC). It combines TR data with standard energy balance closure models for deriving a hybrid scheme that does not require parameterization of the surface (or stomatal) and aerodynamic conductances (gS and gB). STIC is formed by the simultaneous solution of four state equations and it uses TR as an additional data source for retrieving the "near surface" moisture availability (M) and the Priestley-Taylor coefficient (α). The performance of STIC is tested using high-temporal resolution TR observations collected from different international surface energy flux experiments in conjunction with corresponding net radiation (RN), ground heat flux (G), air temperature (TA), and relative humidity (RH) measurements. A comparison of the STIC outputs with the eddy covariance measurements of λE and H revealed RMSDs of 7-16% and 40-74% in half-hourly λE and H estimates. These statistics were 5-13% and 10-44% in daily λE and H. The errors and uncertainties in both surface fluxes are comparable to the models that typically use land surface parameterizations for determining the unobserved components (gS and gB) of the surface energy balance models. However, the scheme is simpler, has the capabilities for generating spatially explicit surface energy fluxes and independent of submodels for boundary layer developments. This article was corrected on 27 AUG 2015. See the end of the full text for details.

The Effect of Bond Albedo on Venus' Atmospheric and Surface Temperatures

NASA Astrophysics Data System (ADS)

Bullock, M. A.; Limaye, S. S.; Grinspoon, D. H.; Way, M.

2017-12-01

In spite of Venus' high planetary albedo, sufficient solar energy reaches the surface to drive a powerful greenhouse effect. The surface temperature is three times higher than it would be without an atmosphere. However, the details of the energy balance within Venus' atmosphere are poorly understood. Half of the solar energy absorbed within the clouds, where most of the solar energy is absorbed, is due to an unknown agent. One of the challenges of modeling Venus' atmosphere has been to account for all the sources of opacity sufficient to generate a globally averaged surface temperature of 735 K, when only 2% of the incoming solar energy is deposited at the surface. The wavelength and spherically integrated albedo, or Bond albedo, has typically been cited as between 0.7 and 0.82 (Colin 1983). Yet, recent photometry of Venus at extended phase angles between 2 and 179° indicate a Bond albedo of 0.90 (Mallama et al., 2006). The authors note an increase in cloud top brightness at phase angles < 2°, which effectively increases the spherically integrated albedo. They suggest that forward scattering by the H2SO4/H2O aerosols of the upper cloud is responsible for Venus' high albedo at very low phase angles. The present work investigates the implications of such a high albedo for understanding and modeling the energy balance of Venus' atmosphere. Using the successful 1D radiative transfer model SimVenus that incorporates the opacity due to 9 major gases in Venus' atmosphere, as well as multiple scattering calculations of radiation within the clouds, the sensitivity of surface temperature was studied as a function of Bond albedo. Results of these model calculations are shown in Fig. 1. Figure 1a (left). Venus' atmospheric temperature profile for different values of Bond albedo. The structure and radiative effects of the clouds are fixed. Figure 1b (right). Venus surface temperature as Bond Albedo changes. Radiative-convective equilibrium models predict the correct globally averaged surface temperature at a=0.81. Calculations here show that a Bond albedo of a=0.9 would yield a surface temperature of 666.4 K, about 70 K too low, unless there is additional thermal absorption within the atmosphere that is not understood. Colin, L.,, Venus, University of Arizona Press, Tucson, 1983, pp 10-26. Mallama, A., et al., 2006. Icarus. 182, 10-22.

Energetics of a two-phase model of lithospheric damage, shear localization and plate-boundary formation

NASA Astrophysics Data System (ADS)

Bercovici, David; Ricard, Yanick

2003-03-01

The two-phase theory for compaction and damage proposed by Bercovici et al. (2001a, J. Geophys. Res.,106, 8887-8906) employs a nonequilibrium relation between interfacial surface energy, pressure and viscous deformation, thereby providing a model for damage (void generation and microcracking) and a continuum description of weakening, failure and shear localization. Here we examine further variations of the model which consider (1) how interfacial surface energy, when averaged over the mixture, appears to be partitioned between phases; (2) how variability in deformational-work partitioning greatly facilitates localization; and (3) how damage and localization are manifested in heat output and bulk energy exchange. Microphysical considerations of molecular bonding and activation energy suggest that the apparent partitioning of surface energy between phases goes as the viscosity of the phases. When such partitioning is used in the two-phase theory, it captures the melt-compaction theory of McKenzie (1984, J. Petrol.,25, 713-765) exactly, as well as the void-damage theory proposed in a companion paper (Ricard & Bercovici, submitted). Calculations of 1-D shear localization with this variation of the theory still show at least three possible regimes of damage and localization: at low stress is weak localization with diffuse slowly evolving shear bands; at higher stress strong localization with narrow rapidly growing bands exists; and at yet higher shear stress it is possible for the system to undergo broadly distributed damage and no localization. However, the intensity of localization is strongly controlled by the variability of the deformational-work partitioning with dilation rate, represented by the parameter γ. For γ>> 1, extreme localization is allowed, with sharp profiles in porosity (weak zones), nearly discontinuous separation velocities and effectively singular dilation rates. Finally, the bulk heat output is examined for the 1-D system to discern how much deformational work is effectively stored as surface energy. In the high-stress, distributed-damage cases, heat output is reduced as more interfacial surface energy is created. Yet, in either the weak or strong localizing cases, the system always releases surface energy, regardless of the presence of damage or not, and thus slightly more heat is in fact released than energy is input through external work. Moreover, increased levels of damage (represented by the maximum work-partitioning f*) make the localizing system release surface energy faster as damage enhances phase separation and focusing of the porosity field, thus yielding more rapid loss of net interfacial surface area. However, when cases with different levels of damage are compared at similar stages of development (say, the peak porosity of the localization) it is apparent that increased damage causes smaller relative heat release and retards loss of net interfacial surface energy. The energetics and energy partitioning of this damage and shear-localization model are applied to estimating the energy costs of forming plate boundaries and generating plates from mantle convection.

Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100)

NASA Astrophysics Data System (ADS)

Meng, Qingyong; Meyer, Hans-Dieter

2017-05-01

To study the scattering of CO off a movable Cu(100) surface, extensive multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) calculations are performed based on the SAP [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] potential energy surface in conjunction with a recently developed expansion model [Q. Meng and H.-D. Meyer, J. Chem. Phys. 143, 164310 (2015)] for including lattice motion. The surface vibration potential is constructed by a sum of Morse potentials where the parameters are determined by simulating the vibrational energies of a clean Cu(100) surface. Having constructed the total Hamiltonian, extensive dynamical calculations in both time-independent and time-dependent schemes are performed. Two-layer MCTDH (i.e., normal MCTDH) block-improved-relaxations (time-independent scheme) show that increasing the number of included surface vibrational dimensions lets the vibrational energies of CO/Cu(100) decrease for the frustrated translation (T mode), which is of low energy but increase those of the frustrated rotation (R mode) and the CO-Cu stretch (S mode), whose vibrational energies are larger than the energies of the in-plane surface vibrations (˜79 cm-1). This energy-shifting behavior was predicted and discussed by a simple model in our previous publication [Q. Meng and H.-D. Meyer, J. Chem. Phys. 143, 164310 (2015)]. By the flux analysis of the MCTDH/ML-MCTDH propagated wave packets, we calculated the sticking probabilities for the X + 0D, X + 1D, X + 3D, X + 5D, and X + 15D systems, where "X" stands for the used dimensionality of the CO/rigid-surface system and the second entry denotes the number of surface degrees of freedom included. From these sticking probabilities, the X + 5D/15D calculations predict a slower decrease of sticking with increasing energy as compared to the sticking of the X + 0D/1D/3D calculations. This is because the translational energy of CO is more easily transferred to surface vibrations, when the vibrational dimensionality of the surface is enlarged.

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

NASA Astrophysics Data System (ADS)

Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Arias, T. A.; Hennig, Richard G.

2014-02-01

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent effects. In this work, we implement an implicit solvation model that has a firm theoretical foundation into the widely used density-functional code Vienna ab initio Software Package. The implicit solvation model follows the framework of joint density functional theory. We describe the framework, our algorithm and implementation, and benchmarks for small molecular systems. We apply the solvation model to study the surface energies of different facets of semiconducting and metallic nanocrystals and the SN2 reaction pathway. We find that solvation reduces the surface energies of the nanocrystals, especially for the semiconducting ones and increases the energy barrier of the SN2 reaction.

Modeling of thin-film GaAs growth

NASA Technical Reports Server (NTRS)

Heinbockel, J. H.

1981-01-01

A solid Monte Carlo model is constructed for the simulation of crystal growth. The model assumes thermally accommodated adatoms impinge upon the surface during a delta time interval. The surface adatoms are assigned a random energy from a Boltzmann distribution, and this energy determines whether the adatoms evaporate, migrate, or remain stationary during the delta time interval. For each addition or migration of an adatom, potential wells are adjusted to reflect the absorption, migration, or desorption potential changes.

Forcing and Responses of the Surface Energy Budget at Summit, Greenland

NASA Astrophysics Data System (ADS)

Miller, Nathaniel B.

Energy exchange at the Greenland Ice Sheet surface governs surface temperature variability, a factor critical for representing increasing surface melt extent, which portends a rise in global sea level. A comprehensive set of cloud, tropospheric, near-surface and sub-surface measurements at Summit Station is utilized to determine the driving forces and subsequent responses of the surface energy budget (SEB). This budget includes radiative, turbulent, and ground heat fluxes, and ultimately controls the evolution of surface temperature. At Summit Station, clouds radiatively warm the surface in all months with an annual average cloud radiative forcing value of 33 W m -2, largely driven by the occurrence of liquid-bearing clouds. The magnitude of the surface temperature response is dependent on how turbulent and ground heat fluxes modulate changes to radiative forcing. Relationships between forcing terms and responding surface fluxes show that changes in the upwelling longwave radiation compensate for 65-85% (50- 60%) of the total change in radiative forcing in the winter (summer). The ground heat flux is the second largest response term (16% annually), especially during winter. Throughout the annual cycle, the sensible heat flux response is comparatively constant (9%) and latent heat flux response is only 1.5%, becoming more of a factor in modulating surface temperature responses during the summer. Combining annual cycles of these responses with cloud radiative forcing results, clouds warm the surface by an estimated 7.8°C annually. A reanalysis product (ERA-I), operational model (CFSv2), and climate model (CESM) are evaluated utilizing the comprehensive set of SEB observations and process-based relationships. Annually, surface temperatures in each model are warmer than observed with overall poor representation of the coldest surface temperatures. Process-based relationships between different SEB flux terms offer insight into how well a modeling framework represents physical processes and the ability to distinguish errors in forcing versus those in physical representation. Such relationships convey that all three models underestimate the response of surface temperatures to changes in radiative forcing. These results provide a method to expose model deficiencies and indicate the importance of representing surface, sub-surface and boundary-layer processes when portraying cloud impacts on surface temperature variability.

Using a thermal-based two source energy balance model with time-differencing to estimate surface energy fluxes with day-night MODIS observations

NASA Astrophysics Data System (ADS)

Guzinski, R.; Anderson, M. C.; Kustas, W. P.; Nieto, H.; Sandholt, I.

2013-07-01

The Dual Temperature Difference (DTD) model, introduced by Norman et al. (2000), uses a two source energy balance modelling scheme driven by remotely sensed observations of diurnal changes in land surface temperature (LST) to estimate surface energy fluxes. By using a time-differential temperature measurement as input, the approach reduces model sensitivity to errors in absolute temperature retrieval. The original formulation of the DTD required an early morning LST observation (approximately 1 h after sunrise) when surface fluxes are minimal, limiting application to data provided by geostationary satellites at sub-hourly temporal resolution. The DTD model has been applied primarily during the active growth phase of agricultural crops and rangeland vegetation grasses, and has not been rigorously evaluated during senescence or in forested ecosystems. In this paper we present modifications to the DTD model that enable applications using thermal observations from polar orbiting satellites, such as Terra and Aqua, with day and night overpass times over the area of interest. This allows the application of the DTD model in high latitude regions where large viewing angles preclude the use of geostationary satellites, and also exploits the higher spatial resolution provided by polar orbiting satellites. A method for estimating nocturnal surface fluxes and a scheme for estimating the fraction of green vegetation are developed and evaluated. Modification for green vegetation fraction leads to significantly improved estimation of the heat fluxes from the vegetation canopy during senescence and in forests. When the modified DTD model is run with LST measurements acquired with the Moderate Resolution Imaging Spectroradiometer (MODIS) on board the Terra and Aqua satellites, generally satisfactory agreement with field measurements is obtained for a number of ecosystems in Denmark and the United States. Finally, regional maps of energy fluxes are produced for the Danish Hydrological ObsErvatory (HOBE) in western Denmark, indicating realistic patterns based on land use.

On Averaging Timescales for the Surface Energy Budget Closure Problem

NASA Astrophysics Data System (ADS)

Grachev, A. A.; Fairall, C. W.; Persson, O. P. G.; Uttal, T.; Blomquist, B.; McCaffrey, K.

2017-12-01

An accurate determination of the surface energy budget (SEB) and all SEB components at the air-surface interface is of obvious relevance for the numerical modelling of the coupled atmosphere-land/ocean/snow system over different spatial and temporal scales, including climate modelling, weather forecasting, environmental impact studies, and many other applications. This study analyzes and discusses comprehensive measurements of the SEB and the surface energy fluxes (turbulent, radiative, and ground heat) made over different underlying surfaces based on the data collected during several field campaigns. Hourly-averaged, multiyear data sets collected at two terrestrial long-term research observatories located near the coast of the Arctic Ocean at Eureka (Canadian Archipelago) and Tiksi (East Siberia) and half-hourly averaged fluxes collected during a year-long field campaign (Wind Forecast Improvement Project 2, WFIP 2) at the Columbia River Gorge (Oregon) in areas of complex terrain. Our direct measurements of energy balance show that the sum of the turbulent sensible and latent heat fluxes systematically underestimate the available energy at half-hourly and hourly time scales by around 20-30% at these sites. This imbalance of the surface energy budget is comparable to other terrestrial sites. Surface energy balance closure is a formulation of the conservation of energy principle (the first law of thermodynamics). The lack of energy balance closure at hourly time scales is a fundamental and pervasive problem in micrometeorology and may be caused by inaccurate estimates of the energy storage terms in soils, air and biomass in the layer below the measurement height and above the heat flux plates. However, the residual energy imbalance is significantly reduced at daily and monthly timescales. Increasing the averaging time to daily scales substantially reduces the storage terms because energy locally entering the soil, air column, and vegetation in the morning is released in the afternoon and evening.

An energy balance climate model with cloud feedbacks

NASA Technical Reports Server (NTRS)

Roads, J. O.; Vallis, G. K.

1984-01-01

The present two-level global climate model, which is based on the atmosphere-surface energy balance, includes physically based parameterizations for the exchange of heat and moisture across latitude belts and between the surface and the atmosphere, precipitation and cloud formation, and solar and IR radiation. The model field predictions obtained encompass surface and atmospheric temperature, precipitation, relative humidity, and cloudiness. In the model integrations presented, it is noted that cloudiness is generally constant with changing temperature at low latitudes. High altitude cloudiness increases with temperature, although the cloud feedback effect on the radiation field remains small because of compensating effects on thermal and solar radiation. The net global feedback by the cloud field is negative, but small.

Impacts of Topographic Shading on Surface Energy Balance of High Mountain Asia Glaciers

NASA Astrophysics Data System (ADS)

Olson, M.; Rupper, S.

2016-12-01

Topographic shading plays an important role in the energy balance of valley glaciers. While previous studies incorporate shading of varying complexity in surface energy balance models, to date, no large-scale studies have explored in depth the effects of topographic shading on glacier surface energy balance, and how these vary geographically within High Mountain Asia (HMA). Here we develop a model to examine the variability in potential insolation during the summer melt season using the ASTER GDEM and multi-hour solar geometry to simulate topographic shading on an idealized glacier. Shading is calculated in simulations utilizing a range of slopes, aspects, and latitudes. We test glacier mass balance sensitivity to these parameters for a suite of glaciers throughout HMA. Our results show that shading impacts on glaciers in HMA are highly variable across different geographic regions, but that they are largely predictable based on topographic characteristics such as slope and aspect. For example, we find in regions with steep topography and high relief that shading frequently dominates in the ablation zone rather than the accumulation zone, contrary to the findings of some previous studies. In these regions, topographic shading may play a more significant role in glacier energy balance. These results will better define the effects of topographic shading on surface energy balance, and improve model accuracy within HMA. Additionally, this topographic shading model provides a framework to quantify how shading effects vary for advancing or retreating glaciers as they respond to fluctuations in climate across HMA.

Comparison of two free-energy expressions and their implications in surface enrichment

NASA Astrophysics Data System (ADS)

Jerry, Rocco A.; Nauman, E. Bruce

1993-08-01

We compare two free-energy expressions, developed by Cohen and Muthukumar [J. Chem. Phys. 90, 5749 (1989)] and by Jerry and Nauman [J. Colloid Interface Sci. 154, 122 (1992)], in terms of their predictions concerning surface enrichment. We show that a term must be added to the former expression so that it may predict the correct dependence of the surface composition on the bulk. The latter expression does predict the correct dependence. We have also derived the quadratic surface-energy contribution from a finite (nonzero) range interaction model.

Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)

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

Kroes, Geert-Jan, E-mail: g.j.kroes@chem.leidenuniv.nl; Pavanello, Michele; Blanco-Rey, María

2014-08-07

Energy loss from the translational motion of an atom or molecule impinging on a metal surface to the surface may determine whether the incident particle can trap on the surface, and whether it has enough energy left to react with another molecule present at the surface. Although this is relevant to heterogeneous catalysis, the relative extent to which energy loss of hot atoms takes place to phonons or electron-hole pair (ehp) excitation, and its dependence on the system's parameters, remain largely unknown. We address these questions for two systems that present an extreme case of the mass ratio of themore » incident atom to the surface atom, i.e., H + Cu(111) and H + Au(111), by presenting adiabatic ab initio molecular dynamics (AIMD) predictions of the energy loss and angular distributions for an incidence energy of 5 eV. The results are compared to the results of AIMDEFp calculations modeling energy loss to ehp excitation using an electronic friction (“EF”) model applied to the AIMD trajectories, so that the energy loss to the electrons is calculated “post” (“p”) the computation of the AIMD trajectory. The AIMD calculations predict average energy losses of 0.38 eV for Cu(111) and 0.13-0.14 eV for Au(111) for H-atoms that scatter from these surfaces without penetrating the surface. These energies closely correspond with energy losses predicted with Baule models, which is suggestive of structure scattering. The predicted adiabatic integral energy loss spectra (integrated over all final scattering angles) all display a lowest energy peak at an energy corresponding to approximately 80% of the average adiabatic energy loss for non-penetrative scattering. In the adiabatic limit, this suggests a way of determining the approximate average energy loss of non-penetratively scattered H-atoms from the integral energy loss spectrum of all scattered H-atoms. The AIMDEFp calculations predict that in each case the lowest energy loss peak should show additional energy loss in the range 0.2-0.3 eV due to ehp excitation, which should be possible to observe. The average non-adiabatic energy losses for non-penetrative scattering exceed the adiabatic losses to phonons by 0.9-1.0 eV. This suggests that for scattering of hyperthermal H-atoms from coinage metals the dominant energy dissipation channel should be to ehp excitation. These predictions can be tested by experiments that combine techniques for generating H-atom beams that are well resolved in translational energy and for detecting the scattered atoms with high energy-resolution.« less

Effects of meteorological models on the solution of the surface energy balance and soil temperature variations in bare soils

NASA Astrophysics Data System (ADS)

Saito, Hirotaka; Šimůnek, Jiri

2009-07-01

SummaryA complete evaluation of the soil thermal regime can be obtained by evaluating the movement of liquid water, water vapor, and thermal energy in the subsurface. Such an evaluation requires the simultaneous solution of the system of equations for the surface water and energy balance, and subsurface heat transport and water flow. When only daily climatic data is available, one needs not only to estimate diurnal cycles of climatic data, but to calculate the continuous values of various components in the energy balance equation, using different parameterization methods. The objective of this study is to quantify the impact of the choice of different estimation and parameterization methods, referred together to as meteorological models in this paper, on soil temperature predictions in bare soils. A variety of widely accepted meteorological models were tested on the dataset collected at a proposed low-level radioactive-waste disposal site in the Chihuahua Desert in West Texas. As the soil surface was kept bare during the study, no vegetation effects were evaluated. A coupled liquid water, water vapor, and heat transport model, implemented in the HYDRUS-1D program, was used to simulate diurnal and seasonal soil temperature changes in the engineered cover installed at the site. The modified version of HYDRUS provides a flexible means for using various types of information and different models to evaluate surface mass and energy balance. Different meteorological models were compared in terms of their prediction errors for soil temperatures at seven observation depths. The results obtained indicate that although many available meteorological models can be used to solve the energy balance equation at the soil-atmosphere interface in coupled water, vapor, and heat transport models, their impact on overall simulation results varies. For example, using daily average climatic data led to greater prediction errors, while relatively simple meteorological models may significantly improve soil temperature predictions. On the other hand, while models for the albedo and soil emissivity had little impact on soil temperature predictions, the choice of the atmospheric emissivity models had a greater impact. A comparison of all the different models indicates that the error introduced at the soil atmosphere interface propagates to deeper layers. Therefore, attention needs to be paid not only to the precise determination of the soil hydraulic and thermal properties, but also to the selection of proper meteorological models for the components involved in the surface energy balance calculations.

An observational and modeling study of impacts of bark beetle-caused tree mortality on surface energy and hydrological cycles

Treesearch

Fei Chen; Guo Zhang; Michael Barlage; Ying Zhang; Jeffrey A. Hicke; Arjan Meddens; Guangsheng Zhou; William J. Massman; John Frank

2015-01-01

Bark beetle outbreaks have killed billions of trees and affected millions of hectares of forest during recent decades. The objective of this study was to quantify responses of surface energy and hydrologic fluxes 2-3 yr following a spruce beetle outbreak using measurements and modeling. The authors used observations at the Rocky Mountains Glacier Lakes Ecosystem...

Scaling of surface energy fluxes using remotely sensed data

NASA Astrophysics Data System (ADS)

French, Andrew Nichols

Accurate estimates of evapotranspiration (ET) across multiple terrains would greatly ease challenges faced by hydrologists, climate modelers, and agronomists as they attempt to apply theoretical models to real-world situations. One ET estimation approach uses an energy balance model to interpret a combination of meteorological observations taken at the surface and data captured by remote sensors. However, results of this approach have not been accurate because of poor understanding of the relationship between surface energy flux and land cover heterogeneity, combined with limits in available resolution of remote sensors. The purpose of this study was to determine how land cover and image resolution affect ET estimates. Using remotely sensed data collected over El Reno, Oklahoma, during four days in June and July 1997, scale effects on the estimation of spatially distributed ET were investigated. Instantaneous estimates of latent and sensible heat flux were calculated using a two-source surface energy balance model driven by thermal infrared, visible-near infrared, and meteorological data. The heat flux estimates were verified by comparison to independent eddy-covariance observations. Outcomes of observations taken at coarser resolutions were simulated by aggregating remote sensor data and estimated surface energy balance components from the finest sensor resolution (12 meter) to hypothetical resolutions as coarse as one kilometer. Estimated surface energy flux components were found to be significantly dependent on observation scale. For example, average evaporative fraction varied from 0.79, using 12-m resolution data, to 0.93, using 1-km resolution data. Resolution effects upon flux estimates were related to a measure of landscape heterogeneity known as operational scale, reflecting the size of dominant landscape features. Energy flux estimates based on data at resolutions less than 100 m and much greater than 400 m showed a scale-dependent bias. But estimates derived from data taken at about 400-m resolution (the operational scale at El Reno) were susceptible to large error due to mixing of surface types. The El Reno experiments show that accurate instantaneous estimates of ET require precise image alignment and image resolutions finer than landscape operational scale. These findings are valuable for the design of sensors and experiments to quantify spatially-varying hydrologic processes.

Evaluating the performance of land surface model ORCHIDEE-CAN v1.0 on water and energy flux estimation with a single- and multi-layer energy budget scheme

NASA Astrophysics Data System (ADS)

Chen, Yiying; Ryder, James; Bastrikov, Vladislav; McGrath, Matthew J.; Naudts, Kim; Otto, Juliane; Ottlé, Catherine; Peylin, Philippe; Polcher, Jan; Valade, Aude; Black, Andrew; Elbers, Jan A.; Moors, Eddy; Foken, Thomas; van Gorsel, Eva; Haverd, Vanessa; Heinesch, Bernard; Tiedemann, Frank; Knohl, Alexander; Launiainen, Samuli; Loustau, Denis; Ogée, Jérôme; Vessala, Timo; Luyssaert, Sebastiaan

2016-09-01

Canopy structure is one of the most important vegetation characteristics for land-atmosphere interactions, as it determines the energy and scalar exchanges between the land surface and the overlying air mass. In this study we evaluated the performance of a newly developed multi-layer energy budget in the ORCHIDEE-CAN v1.0 land surface model (Organising Carbon and Hydrology In Dynamic Ecosystems - CANopy), which simulates canopy structure and can be coupled to an atmospheric model using an implicit coupling procedure. We aim to provide a set of acceptable parameter values for a range of forest types. Top-canopy and sub-canopy flux observations from eight sites were collected in order to conduct this evaluation. The sites crossed climate zones from temperate to boreal and the vegetation types included deciduous, evergreen broad-leaved and evergreen needle-leaved forest with a maximum leaf area index (LAI; all-sided) ranging from 3.5 to 7.0. The parametrization approach proposed in this study was based on three selected physical processes - namely the diffusion, advection, and turbulent mixing within the canopy. Short-term sub-canopy observations and long-term surface fluxes were used to calibrate the parameters in the sub-canopy radiation, turbulence, and resistance modules with an automatic tuning process. The multi-layer model was found to capture the dynamics of sub-canopy turbulence, temperature, and energy fluxes. The performance of the new multi-layer model was further compared against the existing single-layer model. Although the multi-layer model simulation results showed few or no improvements to both the nighttime energy balance and energy partitioning during winter compared with a single-layer model simulation, the increased model complexity does provide a more detailed description of the canopy micrometeorology of various forest types. The multi-layer model links to potential future environmental and ecological studies such as the assessment of in-canopy species vulnerability to climate change, the climate effects of disturbance intensities and frequencies, and the consequences of biogenic volatile organic compound (BVOC) emissions from the terrestrial ecosystem.

Land surface energy budget during dry spells: global CMIP5 AMIP simulations vs. satellite observations

NASA Astrophysics Data System (ADS)

Gallego-Elvira, Belen; Taylor, Christopher M.; Harris, Phil P.; Ghent, Darren; Folwell, Sonja S.

2015-04-01

During extended periods without rain (dry spells), the soil can dry out due to vegetation transpiration and soil evaporation. At some point in this drying cycle, land surface conditions change from energy-limited to water-limited evapotranspiration, and this is accompanied by an increase of the ground and overlying air temperatures. Regionally, the characteristics of this transition determine the influence of soil moisture on air temperature and rainfall. Global Climate Models (GCMs) disagree on where and how strongly the surface energy budget is limited by soil moisture. Flux tower observations are improving our understanding of these dry down processes, but typical heterogeneous landscapes are too sparsely sampled to ascertain a representative regional response. Alternatively, satellite observations of land surface temperature (LST) provide indirect information about the surface energy partition at 1km resolution globally. In our study, we analyse how well the dry spell dynamics of LST are represented by GCMs across the globe. We use a spatially and temporally aggregated diagnostic to describe the composite response of LST during surface dry down in rain-free periods in distinct climatic regions. The diagnostic is derived from daytime MODIS-Terra LST observations and bias-corrected meteorological re-analyses, and compared against the outputs of historical climate simulations of seven models running the CMIP5 AMIP experiment. Dry spell events are stratified by antecedent precipitation, land cover type and geographic regions to assess the sensitivity of surface warming rates to soil moisture levels at the onset of a dry spell for different surface and climatic zones. In a number of drought-prone hot spot regions, we find important differences in simulated dry spell behaviour, both between models, and compared to observations. These model biases are likely to compromise seasonal forecasts and future climate projections.

Towards a Model of Reactive-Cracking: the Role of Reactions, Elasticity and Surface Energy Driven Flow in Poro-elastic Media

NASA Astrophysics Data System (ADS)

Evans, O.; Spiegelman, M. W.; Wilson, C. R.; Kelemen, P. B.

2016-12-01

Many critical processes can be described by reactive fluid flow in brittle media, including hydration/alteration of oceanic plates near spreading ridges, chemical weathering, and dehydration/decarbonation of subducting plates. Such hydration reactions can produce volume changes that may induce stresses large enough to drive fracture in the rock, in turn exposing new reactive surface and modifying the permeability. A better understanding of this potentially rich feedback could also be critical in the design of engineered systems for geologic carbon sequestration. To aid understanding of these processes we have developed a macroscopic continuum description of reactive fluid flow in an elastically deformable porous media. We explore the behaviour of this model by considering a simplified hydration reaction (e.g. olivine + H20 -> serpentine + brucite). In a closed system, these hydration reactions will continue to consume available fluids until the permeability reaches zero, leaving behind it a highly stressed residuum. Our model demonstrates this limiting behaviour, and that the elastic stresses generated are large enough to cause failure/fracture of the host rock. Whilst it is understood that `reactive fracture' is an important mechanism for the continued evolution of this process, it is also proposed that imbibition/surface energy driven flow may play a role. Through a simplified set of computational experiments, we investigate the relative roles of elasticity and surface energy in both a non-reactive purely poro-elastic framework, and then in the presence of reaction. We demonstrate that surface energy can drive rapid diffusion of porosity, thus allowing the reaction to propagate over larger areas. As we expect both surface energy and fracture/failure to be of importance in these processes, we plan to integrate the current model into one that allows for fracture once critical stresses are exceeded.

Modelling of surface fluxes and Urban Boundary Layer over an old mediterannean city core

NASA Astrophysics Data System (ADS)

Lemonsu, A.; Masson, V.; Grimmond, Cs. B.

2003-04-01

In the frameworks of the UBL(Urban Boundary Layer)-ESCOMPTE campaign, the Town Energy Balance (TEB) model was run in off-line mode for Marseille. TEB's performance is evaluated with observations of surface temperatures and surface energy balance fluxes collected during the campaign. Parameterization improvements allow to better represent the energy exchanges between the air inside the canyon and the atmosphere above the roof level. Then, high resolution Méso-NH simulations are done to study the 3-D structure and the evolution of the Urban Boundary Layer (UBL) over Marseille. Will will give a special attention to the impact of the seabord effects (sea-breeze circulation) on the UBL.

Estimation of equilibrium surface precipitation constants for trivalent metal sorption onto hydrous ferric oxide and calcite

NASA Astrophysics Data System (ADS)

Ragavan, Anpalaki J.; Adams, Dean V.

2009-06-01

Equilibrium constants for modeling surface precipitation of trivalent metal cations ( M) onto hydrous ferric oxide and calcite were estimated from linear correlations of standard state Gibbs free energies of formation, ( ΔGf,MvX(ss)0) of the surface precipitates. The surface precipitation reactions were derived from Farley et. al. [K.J. Farley, D.A. Dzombak, F.M.M. Morel, J. Colloid Interface Sci. 106 (1985) 226] surface precipitation model, which are based on surface complexation model coupled with solid solution representation for surface precipitation on the solid surface. The ΔGf,MvX(ss)0 values were correlated through the following linear free energy relations ΔGf,M(OH)3(ss)0-791.70r=0.1587ΔGn,M0-1273.07 and ΔGf,M2(CO3)3(ss)0-197.241r=0.278ΔGn,M0-1431.27 where 'ss' stands for the end-member solid component of surface precipitate, ΔGf,MvX(ss)0 is in kJ/mol, r is the Shannon-Prewitt radius of M in a given coordination state (nm), and ΔGn,M0 is the non-solvation contribution to the Gibbs free energy of formation of the aqueous M ion. Results indicate that the above surface precipitation correlations are useful tools where experimental data are not available.

Cage Regional Energy Budgets from the GLAS 4TH Order Model

NASA Technical Reports Server (NTRS)

Herman, G. F.; Alexder, M. A.; Shubert, S. D.

1984-01-01

The status and future plans of a study to (1) assess the accuracy of regional energy balance calculations obtained from the 4th-order model, (2) determine the impact of satellite data on the calculations, and (3) determine their utility for ocean energy transport studies are discussed. An equation is presented which models the vertically-integrated, time and areally-averaged total energy content of a region of the atmosphere extending from the surface to the top of the atmosphere. All of the terms of the equation were evaluated using early versions of the GLAS FGGE IIIb analysis, and analysis with satellite data deleted. Results show that the budget is dominated by the surface fluxes, net radiation, and horizontal atmospoheric divergence.

Analytical mass formula and nuclear surface properties in the ETF approximation. Part II: asymmetric nuclei

NASA Astrophysics Data System (ADS)

Aymard, François; Gulminelli, Francesca; Margueron, Jérôme

2016-08-01

We have recently addressed the problem of the determination of the nuclear surface energy for symmetric nuclei in the framework of the extended Thomas-Fermi (ETF) approximation using Skyrme functionals. We presently extend this formalism to the case of asymmetric nuclei and the question of the surface symmetry energy. We propose an approximate expression for the diffuseness and the surface energy. These quantities are analytically related to the parameters of the energy functional. In particular, the influence of the different equation of state parameters can be explicitly quantified. Detailed analyses of the different energy components (local/non-local, isoscalar/isovector, surface/curvature and higher order) are also performed. Our analytical solution of the ETF integral improves previous models and leads to a precision of better than 200 keV per nucleon in the determination of the nuclear binding energy for dripline nuclei.

Geophysical Global Modeling for Extreme Crop Production Using Photosynthesis Models Coupled to Ocean SST Dipoles

NASA Astrophysics Data System (ADS)

Kaneko, D.

2016-12-01

Climate change appears to have manifested itself along with abnormal meteorological disasters. Instability caused by drought and flood disasters is producing poor harvests because of poor photosynthesis and pollination. Fluctuations of extreme phenomena are increasing rapidly because amplitudes of change are much greater than average trends. A fundamental cause of these phenomena derives from increased stored energy inside ocean waters. Geophysical and biochemical modeling of crop production can elucidate complex mechanisms under seasonal climate anomalies. The models have progressed through their combination with global climate reanalysis, environmental satellite data, and harvest data on the ground. This study examined adaptation of crop production to advancing abnormal phenomena related to global climate change. Global environmental surface conditions, i.e., vegetation, surface air temperature, and sea surface temperature observed by satellites, enable global modeling of crop production and monitoring. Basic streams of the concepts of modeling rely upon continental energy flow and carbon circulation among crop vegetation, land surface atmosphere combining energy advection from ocean surface anomalies. Global environmental surface conditions, e.g., vegetation, surface air temperature, and sea surface temperature observed by satellites, enable global modeling of crop production and monitoring. The method of validating the modeling relies upon carbon partitioning in biomass and grains through carbon flow by photosynthesis using carbon dioxide unit in photosynthesis. Results of computations done for this study show global distributions of actual evaporation, stomata opening, and photosynthesis, presenting mechanisms related to advection effects from SST anomalies in the Pacific, Atlantic, and Indian oceans on global and continental croplands. For North America, climate effects appear clearly in severe atmospheric phenomena, which have caused drought and forest fires through seasonal advection thermal effects on potential evaporation by winds blowing eastward over California, the Grand Canyon, Monument Valley, and into the Great Plains. These coupled SST photosynthesis models constitute an advanced approach for crop modeling in the era of recent new climate.

Diagnosing the influence of model structure on the simulation of water, energy and carbon fluxes on bark beetle infested forests

NASA Astrophysics Data System (ADS)

Gochis, D. J.; Gutmann, E. D.; Brooks, P. D.; Reed, D. E.; Ewers, B. E.; Pendall, E.; Biederman, J. A.; Harpold, A. A.; Barnard, H. R.; Hu, J.

2011-12-01

Forest dynamics induced by insect infestation can have a significant, local impact on plant physiological regulation of water, energy and carbon fluxes. Rapid mortality succeeded by more gradually varying land cover changes are presently thought to initiate a cascade of changes to water, energy and carbon budgets at the forest stand scale. Initial model sensitivity results have suggested very strong changes in land-atmosphere exchanges of these variables. Specifically, model results from the Noah land surface model, a relatively simple model, have suggested that loss of transpiration function may result in a nearly 50% increase in seasonal soil moisture values and similar increases in runoff production for locations in the central Rocky Mountains. However, differing model structures, such as the representation of plant canopy architecture, snowpack dynamics, dynamic vegetation and hillslope hydrologic processes, may significantly confound the synthesis of results from different modeling systems. We assess the performance of new suite of model simulations from three different land surface models of differing model structures and complexity levels against a comprehensive set of field observations of land surface flux and state variables. The focus of the analysis is in diagnosing how model structure influences changes in energy, water and carbon budget partitioning prior to and following insect infestation. Specific emphasis in this presentation is placed on verifying variables that characterize top of canopy and within canopy energy and water fluxes. We conclude the presentation with a set of recommendations about the advantages and disadvantages of various model structures in their simulation of insect driven forest dynamics.

Compact representation of continuous energy surfaces for more efficient protein design

PubMed Central

Hallen, Mark A.; Gainza, Pablo; Donald, Bruce R.

2015-01-01

In macromolecular design, conformational energies are sensitive to small changes in atom coordinates, so modeling the small, continuous motions of atoms around low-energy wells confers a substantial advantage in structural accuracy; however, modeling these motions comes at the cost of a very large number of energy function calls, which form the bottleneck in the design calculation. In this work, we remove this bottleneck by consolidating all conformational energy evaluations into the precomputation of a local polynomial expansion of the energy about the “ideal” conformation for each low-energy, “rotameric” state of each residue pair. This expansion is called Energy as Polynomials in Internal Coordinates (EPIC), where the internal coordinates can be sidechain dihedrals, backrub angles, and/or any other continuous degrees of freedom of a macromolecule, and any energy function can be used without adding any asymptotic complexity to the design. We demonstrate that EPIC efficiently represents the energy surface for both molecular-mechanics and quantum-mechanical energy functions, and apply it specifically to protein design to model both sidechain and backbone degrees of freedom. PMID:26089744

The effect of iron and copper impurities on the wettability of sphalerite (110) surface.

PubMed

Simpson, Darren J; Bredow, Thomas; Chandra, Anand P; Cavallaro, Giuseppe P; Gerson, Andrea R

2011-07-15

The effect of impurities in the zinc sulfide mineral sphalerite on surface wettability has been investigated theoretically to shed light on previously reported conflicting results on sphalerite flotation. The effect of iron and copper impurities on the sphalerite (110) surface energy and on the water adsorption energy was calculated with the semi-empirical method modified symmetrically orthogonalized intermediate neglect of differential overlap (MSINDO) using the cyclic cluster model. The effect of impurities or dopants on surface energies is small but significant. The surface energy increases with increasing surface iron concentration while the opposite effect is reported for increasing copper concentration. The effect on adsorption energies is much more pronounced with water clearly preferring to adsorb on an iron site followed by a zinc site, and copper site least favorable. The theoretical results indicate that a sphalerite (110) surface containing iron is more hydrophilic than the undoped zinc sulfide surface. In agreement with the literature, the surface containing copper (either naturally or by activation) is more hydrophobic than the undoped surface. Copyright © 2011 Wiley Periodicals, Inc.

Turbulent Flow past High Temperature Surfaces

NASA Astrophysics Data System (ADS)

Mehmedagic, Igbal; Thangam, Siva; Carlucci, Pasquale; Buckley, Liam; Carlucci, Donald

2014-11-01

Flow over high-temperature surfaces subject to wall heating is analyzed with applications to projectile design. In this study, computations are performed using an anisotropic Reynolds-stress model to study flow past surfaces that are subject to radiative flux. The model utilizes a phenomenological treatment of the energy spectrum and diffusivities of momentum and heat to include the effects of wall heat transfer and radiative exchange. The radiative transport is modeled using Eddington approximation including the weighted effect of nongrayness of the fluid. The time-averaged equations of motion and energy are solved using the modeled form of transport equations for the turbulence kinetic energy and the scalar form of turbulence dissipation with an efficient finite-volume algorithm. The model is applied for available test cases to validate its predictive capabilities for capturing the effects of wall heat transfer. Computational results are compared with experimental data available in the literature. Applications involving the design of projectiles are summarized. Funded in part by U.S. Army, ARDEC.

Quantum dynamics of hydrogen atoms on graphene. II. Sticking.

PubMed

Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco

2015-09-28

Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

Quantum dynamics of hydrogen atoms on graphene. II. Sticking

NASA Astrophysics Data System (ADS)

Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H.; Burghardt, Irene; Martinazzo, Rocco

2015-09-01

Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (˜0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

[A review on research of land surface water and heat fluxes].

PubMed

Sun, Rui; Liu, Changming

2003-03-01

Many field experiments were done, and soil-vegetation-atmosphere transfer(SVAT) models were stablished to estimate land surface heat fluxes. In this paper, the processes of experimental research on land surface water and heat fluxes are reviewed, and three kinds of SVAT model(single layer model, two layer model and multi-layer model) are analyzed. Remote sensing data are widely used to estimate land surface heat fluxes. Based on remote sensing and energy balance equation, different models such as simplified model, single layer model, extra resistance model, crop water stress index model and two source resistance model are developed to estimate land surface heat fluxes and evapotranspiration. These models are also analyzed in this paper.

Modeling surface energy fluxes from a patchwork of fields with different soils and crops

NASA Astrophysics Data System (ADS)

Klein, Christian; Thieme, Christoph; Heinlein, Florian; Priesack, Eckart

2017-04-01

Agroecosystems are a dominant terrestrial land-use on planet earth and cover about 36% of the ice-free surface (12% pasture, 26% agriculture) [Foley2011]. Within this land use type, management practices vary strongly due to climate, cultural preferences, degree of industrialization, soil properties, crop rotations, field sizes, degree of land use sustainability, water availability, sowing and harvest dates, tillage, etc. These management practices influence abiotic environmental factors like water flow and heat transport within the ecosystem leading to changes of land surface fluxes. The relevance of vegetation (e.g. crops), ground cover, and soil properties to the moisture and energy exchanges between the land surface and the atmosphere is well known [McPherson 2007], but the impact of vegetation growth dynamics on energy fluxes is only partly understood [Gayler et al. 2014]. Thus, the structure of turbulence and the albedo evolve during the cropping period and large variations of heat can be measured on the field scale [Aubinet2012]. One issue of local distributed mixture of different land use is the measurement process which makes it challenging to evaluate simulations. Unfortunately, for meteorological flux-measurements like the Flux-Gradient or the Eddy Covariance (EC) method, comparability with simulations only exists in the ideal case, where fields have to be completely uniform in land use and flat within the reach of the footprint. Then a model with one specific land use would have the same underlying source area as the measurement. An elegant method to avoid the shortcoming of grid cell resolution is the so called mixed approach, which was recently implemented into the ecosystem model framework Expert-N [Biernath et al. 2013]. The aim of this study was to analyze the impact of the characteristics of five managed field plots, planted with winter wheat, potato and maize on the near surface soil moistures and on the near surface energy flux exchanges of the soil-plant-atmosphere interface. The simulated energy fluxes were compared with eddy flux tower measurements between the respective fields at the research farm Scheyern, North-West of Munich, Germany. These simulations were done by coupling the ecosystem model Expert-N to an analytical footprint model [Mauder & Foken 2011] . The coupled model system has the ability to calculate the mixing ratio of the surface energy fluxes at the flux tower position. The approach accounts for the temporarily and spatially changing contributions of the patchwork of environmental land surface conditions (land use, management, soil properties) which influence the energy flux tower measurements due to the footprint dynamics. The statistical evaluation between simulation and measurements showed that the mixed approach improved the comparability in most cases. Furthermore, the management impact on single patches can be clearly detected, both in the measurements and the simulation. We conclude that reasonable simulations of energy and matter fluxes can be obtained if the heterogeneity of the land surfaces is taken into account.

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

Topographic forcing and related uncertainties on glacier surface energy balance in High Mountain Asia

NASA Astrophysics Data System (ADS)

Olson, M.; Rupper, S.; Shean, D. E.

2017-12-01

Topography directly influences the amount of global radiation, as well as other key energy flux terms, arriving on a glacier surface. This is particularly important in regions of variable and complex topography such as High Mountain Asia (HMA). In this region surface energy and mass balance estimates often rely heavily on modeling, and thus require accurate accounting of topography through available remote sensing platforms. Our previous work shows that topographic shading from surrounding terrain can alter the mean daily potential direct shortwave radiation by upwards of 20% for some valley glaciers. In this work, we find in regions of high topographic relief that shading frequently dominates in the ablation zone rather than the accumulation zone, contrary to the findings of some previous studies. This however, is largely dependent on the valley aspect and relative relief of nearby terrain. In addition, we examine the impact of topography, primarily topographic shading, on components of surface energy balance for a large sample of glaciers across different regions in HMA. Our results show that while the impact of topographic shading is highly variable throughout HMA, the magnitude of influence can often be predicted based on simple characteristics such as latitude, valley aspect, and orientation of the immediate surrounding topography. We also explore the uncertainty in topographic shading and in calculated surface energy due to the spatial resolution and accuracy of DEMs. In particular, we compare the shading and energy balance results utilizing a suite of DEMs, including 2 m, 8 m, and 30 m World View DEMs, 30 m ASTER GDEM, 30 m SRTM DEM, and 30 m ALOS DEM. These results will help us improve glacier energy and mass balance modeling accuracy, and demonstrate limitations and uncertainties when modeling changes in surface energy fluxes due to surrounding topography for mountain glaciers.

Nanoscale Phase Stability Reversal During the Nucleation and Growth of Titanium Oxide Minerals

NASA Astrophysics Data System (ADS)

Hummmer, D. R.; Heaney, P. J.; Kubicki, J. D.; Kent, P. R.; Post, J. E.

2008-12-01

Fine-grained titanium oxide minerals are important in soils, where they affect a variety of geochemical processes. They are also industrially important as catalysts, pigments, food additives, and dielectrics. Recent research has indicated an apparent reversal of thermodynamic stability between TiO2 phases at the nanoscale thought to be caused by an increased contribution of surface energy to the total free energy. Time-resolved X-ray diffraction (XRD) experiments in which titanium oxides crystallize from aqueous TiCl4 solutions confirm that anatase, a metastable phase, is always the first phase to nucleate under our range of initial conditions. Rutile peaks are observed only minutes after the first appearance of anatase, after which anatase abundance slowly decreases while rutile continues to form. Whole pattern refinement of diffraction data reveals that lattice constants of both phases increase throughout the crystallization process. In addition, transmission electron microscope (TEM) observations and kinetic modeling indicate that anatase does not undergo a solid-state transformation to the rutile structure as once thought. Instead, anatase appears to re-dissolve and then feed the growth of already nucleated rutile nanocrystals. Density functional theory (DFT) calculations were employed to model 1, 2, and 3 nm particles of both mineral phases. The total surface energies calculated from these models did yield lower values for anatase than for rutile by 8-13 kJ/mol depending on particle size, indicating that surface free energy is sufficient to account for stability reversal. However, these whole-particle surface energies were much higher than the sum of energies of each particle's constituent crystallographic surfaces. We attribute the excess energy to defects associated with the edges and corners of nanoparticles, which are not present on a 2-D periodic surface. This previously unreported edge and corner energy may play a dominant role in the stability reversal of nanocrystalline titanium oxides, as well as other mineral systems susceptible to reversals in phase stability at the nanoscale.

Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential

NASA Astrophysics Data System (ADS)

Videla, Pablo E.; Rossky, Peter J.; Laria, Daniel

2018-02-01

By combining path-integrals molecular dynamics simulations with the accurate MB-pol potential energy surface, we investigate the role of alternative potential models on isotopic fractionation ratios between H and D atoms at dangling positions in water clusters at low temperatures. Our results show clear stabilizations of the lighter isotope at dangling sites, characterized by free energy differences ΔG that become comparable to or larger than kBT for temperatures below ˜75 K. The comparison between these results to those previously reported using the empirical q-TIP4P/F water model [P. E. Videla et al., J. Phys. Chem. Lett. 5, 2375 (2014)] reveals that the latter Hamiltonian overestimates the H stabilization by ˜25%. Moreover, predictions from the MB-pol model are in much better agreement with measured results reported for similar isotope equilibria at ice surfaces. The dissection of the quantum kinetic energies into orthogonal directions shows that the dominant differences between the two models are to be found in the anharmonic characteristics of the potential energy surfaces along OH bond directions involved in hydrogen bonds.

The Influence of Slope Breaks on Lava Flow Surface Disruption

NASA Technical Reports Server (NTRS)

Glaze, Lori S.; Baloga, Stephen M.; Fagents, Sarah A.; Wright, Robert

2014-01-01

Changes in the underlying slope of a lava flow impart a significant fraction of rotational energy beyond the slope break. The eddies, circulation and vortices caused by this rotational energy can disrupt the flow surface, having a significant impact on heat loss and thus the distance the flow can travel. A basic mechanics model is used to compute the rotational energy caused by a slope change. The gain in rotational energy is deposited into an eddy of radius R whose energy is dissipated as it travels downstream. A model of eddy friction with the ambient lava is used to compute the time-rate of energy dissipation. The key parameter of the dissipation rate is shown to be rho R(sup 2/)mu, where ? is the lava density and mu is the viscosity, which can vary by orders of magnitude for different flows. The potential spatial disruption of the lava flow surface is investigated by introducing steady-state models for the main flow beyond the steepening slope break. One model applies to slow-moving flows with both gravity and pressure as the driving forces. The other model applies to fast-moving, low-viscosity, turbulent flows. These models provide the flow velocity that establishes the downstream transport distance of disrupting eddies before they dissipate. The potential influence of slope breaks is discussed in connection with field studies of lava flows from the 1801 Hualalai and 1823 Keaiwa Kilauea, Hawaii, and 2004 Etna eruptions.

The impact of solar radiation on the heating and cooling of buildings

NASA Astrophysics Data System (ADS)

Witmer, Lucas

This work focuses on the impact of solar energy on the heating and cooling of buildings. The sun can be the primary driver for building cooling loads as well as a significant source of heat in the winter. Methods are presented for the calculation of solar energy incident on tilted surfaces and the irradiance data source options. A key deficiency in current building energy modeling softwares is reviewed with a demonstration of the impact of calculating for shade on opaque surfaces. Several tools include methods for calculating shade incident on windows, while none do so automatically for opaque surfaces. The resulting calculations for fully irradiated wall surfaces underestimate building energy consumption in the winter and overestimate in the summer by significant margins. A method has been developed for processing and filtering solar irradiance data based on local shading. This method is used to compare situations where a model predictive control system can make poor decisions for building comfort control. An MPC system informed by poor quality solar data will negatively impact comfort in perimeter building zones during the cooling season. The direct component of irradiance is necessary for the calculation of irradiance on a tilted surface. Using graphical analysis and conditional probability distributions, this work demonstrates a proof of concept for estimating direct normal irradiance from a multi-pyranometer array by leveraging inter-surface relationships without directly inverting a sky model.

A modified force-restore approach to modeling snow-surface heat fluxes

Treesearch

Charles H. Luce; David G. Tarboton

2001-01-01

Accurate modeling of the energy balance of a snowpack requires good estimates of the snow surface temperature. The snow surface temperature allows a balance between atmospheric heat fluxes and the conductive flux into the snowpack. While the dependency of atmospheric fluxes on surface temperature is reasonably well understood and parameterized, conduction of heat from...

Numerical modeling of the effects of a free surface on the operating characteristics of Marine Hydrokinetic Turbines

NASA Astrophysics Data System (ADS)

Adamski, Samantha; Aliseda, Alberto

2012-11-01

Marine Hydrokinetic (MHK) turbines are a growing area of research in the renewable energy field because tidal currents are a highly predictable clean energy source. The presence of a free surface may influence the flow around the turbine and in the wake, critically affecting turbine performance and environmental effects through modification of wake physical variables. The characteristic Froude number that control these processes is still a matter of controversy, with the channel depth and turbine's depth, blade tip depth and diameter as potential candidates for a length scale used in literature. We use the Volume of Fluid model to track the free surface dynamics in a RANS simulation with a BEMT model of the turbine to understand the physics of the wake-free surface interactions. Pressure and flow rate boundary conditions for channel's inlet, outlet and air side have been tested in an effort to determine the optimum set of simulation conditions for MHK turbines in rivers or estuaries. Stability and accuracy in terms of power extraction and kinetic and potential energy budgets are considered. The goal of this research is to determine, quantitatively in non dimensional parameter space, the limit between negligible and significant free surface effects on MHK turbine analysis. Supported by DOE through the National Northwest Marine Renewable Energy Center.

Real-Time Assimilation of Goes-Derived Products into A Mesoscale Model and It's Impact on Short-Term (06-36hr) Forecasts from 17 October 1998 through the Present

NASA Technical Reports Server (NTRS)

Lapenta, William M.; Suggs, Ron; Jedlovec, Gary; McNider, Richard T.

1999-01-01

As the parameterizations of surface energy budgets in regional models have become more complete physically, models have the potential to be much more realistic in simulations of coupling between surface radiation, hydrology, and surface energy transfer. Realizing the importance of properly specifying the surface energy budget, many institutions are using land-surface models to represent the lower boundary forcing associated with biophysical processes and soil hydrology. However, the added degrees of freedom due to inclusion of such land-surface schemes require the specification of additional parameters within the model system such as vegetative resistances, green vegetation fraction, leaf area index, soil physical and hydraulic characteristics, stream flow, runoff, and the vertical distribution of soil moisture. Spatial heterogeneity of these parameters makes correct specification problematic since measurements are not routinely available. A technique has been developed for assimilating GOES-IR skin temperature tendencies, solar insolation, and surface albedo into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature change closely agrees with the satellite observations. The technique has been successfully employed in a number of mesoscale models in case-study mode. We have taken the next step and developed a study to determine if assimilating these types of data into mesoscale models in real-time can improve short-term (648h) forecasts of temperature, relative humidity, and QPF on a daily basis over relatively large regions. Therefore, an operational modeling/assimilation system has been developed at the GHCC during the past summer that allows us to produce simulations out to 48 hours in a timely manor. The PSU/NCAR MM5 is used in a nested configuration with a 25 km grid covering the southeastern third of the US. The model has been on-line since 1 July 1998 and forecast products are posted on our web site. The satellite algorithms that generate data to be assimilated came on-line 17 October 1998. Quantitative assessment of the forecast quality is performed via traditional verification statistics. In addition, invaluable qualitative information is obtained through close collaboration with several NWSFO's who are using the MM5 products in real-time on a daily basis. The assimilation technique has been applied in an off-line mode since 17 October. Results based on bulk statistical verification of surface meteorology over the entire Southeastern US show that assimilating the GOES-derived land surface tendencies and solar radiation results in a significant reduction of the shelter air temperature and RH bias on a daily basis. In fact, the assimilation technique has produced improved temperature and RH forecasts for 97% of the 100 simulations performed to date. Work is currently underway to determine the sensitivity of the assimilation procedure to the availability of satellite data, length of assimilation period, model initialization, and synoptic-scale meteorological conditions. In addition, results from a detailed energy budget analysis using the Early Eta, our operational MM5, and the assimilation runs will help us to better understand the satellite assimilation the land-surface energy budge. Research during the spring-summer of 1999 will focus on the impact of the assimilation technique during the warm season where it is hypothesized that it can have a positive impact on QPF during conditions of weak synoptic-scale forcing.

Free energy profiles from single-molecule pulling experiments.

PubMed

Hummer, Gerhard; Szabo, Attila

2010-12-14

Nonequilibrium pulling experiments provide detailed information about the thermodynamic and kinetic properties of molecules. We show that unperturbed free energy profiles as a function of molecular extension can be obtained rigorously from such experiments without using work-weighted position histograms. An inverse Weierstrass transform is used to relate the system free energy obtained from the Jarzynski equality directly to the underlying molecular free energy surface. An accurate approximation for the free energy surface is obtained by using the method of steepest descent to evaluate the inverse transform. The formalism is applied to simulated data obtained from a kinetic model of RNA folding, in which the dynamics consists of jumping between linker-dominated folded and unfolded free energy surfaces.

Modelling the line shape of very low energy peaks of positron beam induced secondary electrons measured using a time of flight spectrometer

NASA Astrophysics Data System (ADS)

Fairchild, A. J.; Chirayath, V. A.; Gladen, R. W.; Chrysler, M. D.; Koymen, A. R.; Weiss, A. H.

2017-01-01

In this paper, we present results of numerical modelling of the University of Texas at Arlington’s time of flight positron annihilation induced Auger electron spectrometer (UTA TOF-PAES) using SIMION® 8.1 Ion and Electron Optics Simulator. The time of flight (TOF) spectrometer measures the energy of electrons emitted from the surface of a sample as a result of the interaction of low energy positrons with the sample surface. We have used SIMION® 8.1 to calculate the times of flight spectra of electrons leaving the sample surface with energies and angles dispersed according to distribution functions chosen to model the positron induced electron emission process and have thus obtained an estimate of the true electron energy distribution. The simulated TOF distribution was convolved with a Gaussian timing resolution function and compared to the experimental distribution. The broadening observed in the simulated TOF spectra was found to be consistent with that observed in the experimental secondary electron spectra of Cu generated as a result of positrons incident with energy 1.5 eV to 901 eV, when a timing resolution of 2.3 ns was assumed.

Assimilation of Surface Temperature in Land Surface Models

NASA Technical Reports Server (NTRS)

Lakshmi, Venkataraman

1998-01-01

Hydrological models have been calibrated and validated using catchment streamflows. However, using a point measurement does not guarantee correct spatial distribution of model computed heat fluxes, soil moisture and surface temperatures. With the advent of satellites in the late 70s, surface temperature is being measured two to four times a day from various satellite sensors and different platforms. The purpose of this paper is to demonstrate use of satellite surface temperature in (a) validation of model computed surface temperatures and (b) assimilation of satellite surface temperatures into a hydrological model in order to improve the prediction accuracy of soil moistures and heat fluxes. The assimilation is carried out by comparing the satellite and the model produced surface temperatures and setting the "true"temperature midway between the two values. Based on this "true" surface temperature, the physical relationships of water and energy balance are used to reset the other variables. This is a case of nudging the water and energy balance variables so that they are consistent with each other and the true" surface temperature. The potential of this assimilation scheme is demonstrated in the form of various experiments that highlight the various aspects. This study is carried over the Red-Arkansas basin in the southern United States (a 5 deg X 10 deg area) over a time period of a year (August 1987 - July 1988). The land surface hydrological model is run on an hourly time step. The results show that satellite surface temperature assimilation improves the accuracy of the computed surface soil moisture remarkably.

Uncertainty analysis of the Operational Simplified Surface Energy Balance (SSEBop) model at multiple flux tower sites

USGS Publications Warehouse

Chen, Mingshi; Senay, Gabriel B.; Singh, Ramesh K.; Verdin, James P.

2016-01-01

Evapotranspiration (ET) is an important component of the water cycle – ET from the land surface returns approximately 60% of the global precipitation back to the atmosphere. ET also plays an important role in energy transport among the biosphere, atmosphere, and hydrosphere. Current regional to global and daily to annual ET estimation relies mainly on surface energy balance (SEB) ET models or statistical and empirical methods driven by remote sensing data and various climatological databases. These models have uncertainties due to inevitable input errors, poorly defined parameters, and inadequate model structures. The eddy covariance measurements on water, energy, and carbon fluxes at the AmeriFlux tower sites provide an opportunity to assess the ET modeling uncertainties. In this study, we focused on uncertainty analysis of the Operational Simplified Surface Energy Balance (SSEBop) model for ET estimation at multiple AmeriFlux tower sites with diverse land cover characteristics and climatic conditions. The 8-day composite 1-km MODerate resolution Imaging Spectroradiometer (MODIS) land surface temperature (LST) was used as input land surface temperature for the SSEBop algorithms. The other input data were taken from the AmeriFlux database. Results of statistical analysis indicated that the SSEBop model performed well in estimating ET with an R2 of 0.86 between estimated ET and eddy covariance measurements at 42 AmeriFlux tower sites during 2001–2007. It was encouraging to see that the best performance was observed for croplands, where R2 was 0.92 with a root mean square error of 13 mm/month. The uncertainties or random errors from input variables and parameters of the SSEBop model led to monthly ET estimates with relative errors less than 20% across multiple flux tower sites distributed across different biomes. This uncertainty of the SSEBop model lies within the error range of other SEB models, suggesting systematic error or bias of the SSEBop model is within the normal range. This finding implies that the simplified parameterization of the SSEBop model did not significantly affect the accuracy of the ET estimate while increasing the ease of model setup for operational applications. The sensitivity analysis indicated that the SSEBop model is most sensitive to input variables, land surface temperature (LST) and reference ET (ETo); and parameters, differential temperature (dT), and maximum ET scalar (Kmax), particularly during the non-growing season and in dry areas. In summary, the uncertainty assessment verifies that the SSEBop model is a reliable and robust method for large-area ET estimation. The SSEBop model estimates can be further improved by reducing errors in two input variables (ETo and LST) and two key parameters (Kmax and dT).

Skin Temperature Analysis and Bias Correction in a Coupled Land-Atmosphere Data Assimilation System

NASA Technical Reports Server (NTRS)

Bosilovich, Michael G.; Radakovich, Jon D.; daSilva, Arlindo; Todling, Ricardo; Verter, Frances

2006-01-01

In an initial investigation, remotely sensed surface temperature is assimilated into a coupled atmosphere/land global data assimilation system, with explicit accounting for biases in the model state. In this scheme, an incremental bias correction term is introduced in the model's surface energy budget. In its simplest form, the algorithm estimates and corrects a constant time mean bias for each gridpoint; additional benefits are attained with a refined version of the algorithm which allows for a correction of the mean diurnal cycle. The method is validated against the assimilated observations, as well as independent near-surface air temperature observations. In many regions, not accounting for the diurnal cycle of bias caused degradation of the diurnal amplitude of background model air temperature. Energy fluxes collected through the Coordinated Enhanced Observing Period (CEOP) are used to more closely inspect the surface energy budget. In general, sensible heat flux is improved with the surface temperature assimilation, and two stations show a reduction of bias by as much as 30 Wm(sup -2) Rondonia station in Amazonia, the Bowen ratio changes direction in an improvement related to the temperature assimilation. However, at many stations the monthly latent heat flux bias is slightly increased. These results show the impact of univariate assimilation of surface temperature observations on the surface energy budget, and suggest the need for multivariate land data assimilation. The results also show the need for independent validation data, especially flux stations in varied climate regimes.

Field theoretic approach to roughness corrections

NASA Astrophysics Data System (ADS)

Wu, Hua Yao; Schaden, Martin

2012-02-01

We develop a systematic field theoretic description of roughness corrections to the Casimir free energy of a massless scalar field in the presence of parallel plates with mean separation a. Roughness is modeled by specifying a generating functional for correlation functions of the height profile. The two-point correlation function being characterized by its variance, σ2, and correlation length, ℓ. We obtain the partition function of a massless scalar quantum field interacting with the height profile of the surface via a δ-function potential. The partition function is given by a holographic reduction of this model to three coupled scalar fields on a two-dimensional plane. The original three-dimensional space with a flat parallel plate at a distance a from the rough plate is encoded in the nonlocal propagators of the surface fields on its boundary. Feynman rules for this equivalent 2+1-dimensional model are derived and its counterterms constructed. The two-loop contribution to the free energy of this model gives the leading roughness correction. The effective separation, aeff, to a rough plate is measured to a plane that is displaced a distance ρ∝σ2/ℓ from the mean of its profile. This definition of the separation eliminates corrections to the free energy of order 1/a4 and results in unitary scattering matrices. We obtain an effective low-energy model in the limit ℓ≪a. It determines the scattering matrix and equivalent planar scattering surface of a very rough plate in terms of the single length scale ρ. The Casimir force on a rough plate is found to always weaken with decreasing correlation length ℓ. The two-loop approximation to the free energy interpolates between the free energy of the effective low-energy model and that of the proximity force approximation - the force on a very rough plate with σ≳0.5ℓ being weaker than on a planar Dirichlet surface at any separation.

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.

Phase field modeling of crack propagations in fluid-saturated porous media with anisotropic surface energy

NASA Astrophysics Data System (ADS)

Na, S.; Sun, W.; Yoon, H.; Choo, J.

2016-12-01

Directional mechanical properties of layered geomaterials such as shale are important on evaluating the onset and growth of fracture for engineering applications such as hydraulic fracturing, geologic carbon storage, and geothermal recovery. In this study, a continuum phase field modeling is conducted to demonstrate the initiation and pattern of cracks in fluid-saturated porous media. The discontinuity of sharp cracks is formulated using diffusive crack phase field modeling and the anisotropic surface energy is incorporated to account for the directional fracture toughness. In particular, the orientation of bedding in geomaterials with respect to the loading direction is represented by the directional critical energy release rate. Interactions between solid skeleton and fluid are also included to analyze the mechanical behavior of fluid-saturated geologic materials through the coupled hydro-mechanical model. Based on the linear elastic phase field modeling, we also addressed how the plasticity in crack phase field influences the crack patterns by adopting the elasto-plastic model with Drucker-Prager yield criterion. Numerical examples exhibit the features of anisotropic surface energy, the interactions between solid and fluid and the effects of plasticity on crack propagations.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.

Surface Tension Mediated Under-Water Adhesion of Rigid Spheres on Soft, Charged Surfaces

NASA Astrophysics Data System (ADS)

Sinha, Shayandev; Das, Siddhartha

2015-11-01

Understanding the phenomenon of surface-tension-mediated under-water adhesion is necessary for studying a plethora of physiological and technical phenomena, such as the uptake of bacteria or nanoparticle by cells, attachment of virus on bacterial surfaces, biofouling on large ocean vessels and marine devices, etc. This adhesion phenomenon becomes highly non-trivial in case the soft surface where the adhesion occurs is also charged. Here we propose a theory for analyzing such an under-water adhesion of a rigid sphere on a soft, charged surface, represented by a grafted polyelectrolyte layer (PEL). We develop a model based on the minimization of free energy that, in addition to considering the elastic and the surface-tension-mediated adhesion energies, also accounts for the PEL electric double layer (EDL) induced electrostatic energies. We show that in the presence of surface charges, adhesion gets enhanced. This can be explained by the fact that the increase in the elastic energy is better balanced by the lowering of the EDL energy associated with the adhesion process. The entire behaviour is further dictated by the surface tension components that govern the adhesion energy.

WEB-DHM: A distributed biosphere hydrological model developed by coupling a simple biosphere scheme with a hillslope hydrological model

USDA-ARS?s Scientific Manuscript database

The coupling of land surface models and hydrological models potentially improves the land surface representation, benefiting both the streamflow prediction capabilities as well as providing improved estimates of water and energy fluxes into the atmosphere. In this study, the simple biosphere model 2...

Improving model biases in an ESM with an isopycnic ocean component by accounting for wind work on oceanic near-inertial motions.

NASA Astrophysics Data System (ADS)

de Wet, P. D.; Bentsen, M.; Bethke, I.

2016-02-01

It is well-known that, when comparing climatological parameters such as ocean temperature and salinity to the output of an Earth System Model (ESM), the model exhibits biases. In ESMs with an isopycnic ocean component, such as NorESM, insufficient vertical mixing is thought to be one of the causes of such differences between observational and model data. However, enhancing the vertical mixing of the model's ocean component not only requires increasing the energy input, but also sound physical reasoning for doing so. Various authors have shown that the action of atmospheric winds on the ocean's surface is a major source of energy input into the upper ocean. However, due to model and computational constraints, oceanic processes linked to surface winds are incompletely accounted for. Consequently, despite significantly contributing to the energy required to maintain ocean stratification, most ESMs do not directly make provision for this energy. In this study we investigate the implementation of a routine in which the energy from work done on oceanic near-inertial motions is calculated in an offline slab model. The slab model, which has been well-documented in the literature, runs parallel to but independently from the ESM's ocean component. It receives wind fields with a frequency higher than that of the coupling frequency, allowing it to capture the fluctuations in the winds on shorter time scales. The additional energy calculated thus is then passed to the ocean component, avoiding the need for increased coupling between the components of the ESM. Results show localised reduction in, amongst others, the salinity and temperature biases of NorESM, confirming model sensitivity to wind-forcing and points to the need for better representation of surface processes in ESMs.

Simulation investigation of multipactor in metal components for space application with an improved secondary emission model

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

Li, Yun, E-mail: genliyun@126.com, E-mail: cuiwanzhao@126.com; Cui, Wan-Zhao, E-mail: genliyun@126.com, E-mail: cuiwanzhao@126.com; Wang, Hong-Guang

2015-05-15

Effects of the secondary electron emission (SEE) phenomenon of metal surface on the multipactor analysis of microwave components are investigated numerically and experimentally in this paper. Both the secondary electron yield (SEY) and the emitted energy spectrum measurements are performed on silver plated samples for accurate description of the SEE phenomenon. A phenomenological probabilistic model based on SEE physics is utilized and fitted accurately to the measured SEY and emitted energy spectrum of the conditioned surface material of microwave components. Specially, the phenomenological probabilistic model is extended to the low primary energy end lower than 20 eV mathematically, since no accuratemore » measurement data can be obtained. Embedding the phenomenological probabilistic model into the Electromagnetic Particle-In-Cell (EM-PIC) method, the electronic resonant multipacting in microwave components can be tracked and hence the multipactor threshold can be predicted. The threshold prediction error of the transformer and the coaxial filter is 0.12 dB and 1.5 dB, respectively. Simulation results demonstrate that the discharge threshold is strongly dependent on the SEYs and its energy spectrum in the low energy end (lower than 50 eV). Multipacting simulation results agree quite well with experiments in practical components, while the phenomenological probabilistic model fit both the SEY and the emission energy spectrum better than the traditionally used model and distribution. The EM-PIC simulation method with the phenomenological probabilistic model for the surface collision simulation has been demonstrated for predicting the multipactor threshold in metal components for space application.« less

Shell Corrections Stabilizing Superheavy Nuclei and Semi-spheroidal Atomic Clusters

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

Poenaru, Dorin N.

2008-01-24

The macroscopic-microscopic method is used to illustrate the shell effect stabilizing superheavy nuclei and to study the stability of semi-spheroidal clusters deposited on planar surfaces. The alpha decay of superheavy nuclei is calculated using three models: the analytical superasymmetric fission model; the universal curve, and the semiempirical formula taking into account the shell effects. Analytical relationships are obtained for the energy levels of the new semi-spheroidal harmonic oscillator (SSHO) single-particle model and for the surface and curvature energies of the semi-spheroidal clusters. The maximum degeneracy of the SSHO is reached at a super-deformed prolate shape for which the minimum ofmore » the liquid drop model energy is also attained.« less

Commensurate comparisons of models with energy budget observations reveal consistent climate sensitivities

NASA Astrophysics Data System (ADS)

Armour, K.

2017-12-01

Global energy budget observations have been widely used to constrain the effective, or instantaneous climate sensitivity (ICS), producing median estimates around 2°C (Otto et al. 2013; Lewis & Curry 2015). A key question is whether the comprehensive climate models used to project future warming are consistent with these energy budget estimates of ICS. Yet, performing such comparisons has proven challenging. Within models, values of ICS robustly vary over time, as surface temperature patterns evolve with transient warming, and are generally smaller than the values of equilibrium climate sensitivity (ECS). Naively comparing values of ECS in CMIP5 models (median of about 3.4°C) to observation-based values of ICS has led to the suggestion that models are overly sensitive. This apparent discrepancy can partially be resolved by (i) comparing observation-based values of ICS to model values of ICS relevant for historical warming (Armour 2017; Proistosescu & Huybers 2017); (ii) taking into account the "efficacies" of non-CO2 radiative forcing agents (Marvel et al. 2015); and (iii) accounting for the sparseness of historical temperature observations and differences in sea-surface temperature and near-surface air temperature over the oceans (Richardson et al. 2016). Another potential source of discrepancy is a mismatch between observed and simulated surface temperature patterns over recent decades, due to either natural variability or model deficiencies in simulating historical warming patterns. The nature of the mismatch is such that simulated patterns can lead to more positive radiative feedbacks (higher ICS) relative to those engendered by observed patterns. The magnitude of this effect has not yet been addressed. Here we outline an approach to perform fully commensurate comparisons of climate models with global energy budget observations that take all of the above effects into account. We find that when apples-to-apples comparisons are made, values of ICS in models are consistently in good agreement with values of ICS inferred from global energy budget constraints. This suggests that the current generation of coupled climate models are not overly sensitive. However, since global energy budget observations do not constrain ECS, it is less certain whether model ECS values are realistic.

A gel as an array of channels.

PubMed

Zimm, B H

1996-06-01

We consider the theory of charged point molecules ('probes') being pulled by an electric field through a two-dimensional net of channels that represents a piece of gel. Associated with the position in the net is a free energy of interaction between the probe and the net; this free energy fluctuates randomly with the position of the probe in the net. The free energy is intended to represent weak interactions between the probe and the gel, such as entropy associated with the restriction of the freedom of motion of the probe by the gel, or electrostatic interactions between the probe and charges fixed to the gel. The free energy can be thought of as a surface with the appearance of a rough, hilly landscape spread over the net; the roughness is measured by the standard deviation of the free-energy distribution. Two variations of the model are examined: (1) the net is assumed to have all channels open, or (2) only channels parallel to the electric field are open and all the cross-connecting channels are closed. Model (1) is more realistic but presents a two-dimensional mathematical problem which can only be solved by slow iteration methods, while model (2) is less realistic but presents a one-dimensional problem that can be reduced to simple quadratures and is easy to solve by numerical integration. In both models the mobility of the probe decreases as the roughness parameter is increased, but the effect is larger in the less realistic model (2) if the same free-energy surface is used in both. The mobility in model (2) is reduced both by high points in the rough surface ('bumps') and by low points ('traps'), while in model (1) only the traps are effective, since the probes can flow around the bumps through the cross channels. The mobility in model (2) can be made to agree with model (1) simply by cutting off the bumps of the surface. Thus the simple model (2) can be used in place of the more realistic model (1) that is more difficult to compute.

Engineered liquid crystal anchoring energies with nanopatterned surfaces.

PubMed

Gear, Christopher; Diest, Kenneth; Liberman, Vladimir; Rothschild, Mordechai

2015-01-26

The anchoring energy of liquid crystals was shown to be tunable by surface nanopatterning of periodic lines and spaces. Both the pitch and height were varied using hydrogen silsesquioxane negative tone electron beam resist, providing for flexibility in magnitude and spatial distribution of the anchoring energy. Using twisted nematic liquid crystal cells, it was shown that this energy is tunable over an order of magnitude. These results agree with a literature model which predicts the anchoring energy of sinusoidal grooves.

Rotational Energy Transfer of N2 Gas Determined Using a New Ab Initio Potential Energy Surface

NASA Technical Reports Server (NTRS)

Huo, Winifred M.; Stallcop, James R.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

1997-01-01

Rotational energy transfer between two N2 molecules is a fundamental process of some importance. Exchange is expected to play a role, but its importance is somewhat uncertain. Rotational energy transfer cross sections of N2 also have applications in many other fields including modeling of aerodynamic flows, laser operations, and linewidth analysis in nonintrusive laser diagnostics. A number of N2-N2 rigid rotor potential energy surface (PES) has been reported in the literature.

Enhancing the Simplified Surface Energy Balance (SSEB) Approach for Estimating Landscape ET: Validation with the METRIC model

USGS Publications Warehouse

Senay, Gabriel B.; Budde, Michael E.; Verdin, James P.

2011-01-01

Evapotranspiration (ET) can be derived from satellite data using surface energy balance principles. METRIC (Mapping EvapoTranspiration at high Resolution with Internalized Calibration) is one of the most widely used models available in the literature to estimate ET from satellite imagery. The Simplified Surface Energy Balance (SSEB) model is much easier and less expensive to implement. The main purpose of this research was to present an enhanced version of the Simplified Surface Energy Balance (SSEB) model and to evaluate its performance using the established METRIC model. In this study, SSEB and METRIC ET fractions were compared using 7 Landsat images acquired for south central Idaho during the 2003 growing season. The enhanced SSEB model compared well with the METRIC model output exhibiting an r2 improvement from 0.83 to 0.90 in less complex topography (elevation less than 2000 m) and with an improvement of r2 from 0.27 to 0.38 in more complex (mountain) areas with elevation greater than 2000 m. Independent evaluation showed that both models exhibited higher variation in complex topographic regions, although more with SSEB than with METRIC. The higher ET fraction variation in the complex mountainous regions highlighted the difficulty of capturing the radiation and heat transfer physics on steep slopes having variable aspect with the simple index model, and the need to conduct more research. However, the temporal consistency of the results suggests that the SSEB model can be used on a wide range of elevation (more successfully up 2000 m) to detect anomalies in space and time for water resources management and monitoring such as for drought early warning systems in data scarce regions. SSEB has a potential for operational agro-hydrologic applications to estimate ET with inputs of surface temperature, NDVI, DEM and reference ET.

Enhancing the Simplified Surface Energy Balance (SSEB) approach for estimating landscape ET: Validation with the METRIC model

USGS Publications Warehouse

Senay, G.B.; Budde, M.E.; Verdin, J.P.

2011-01-01

Evapotranspiration (ET) can be derived from satellite data using surface energy balance principles. METRIC (Mapping EvapoTranspiration at high Resolution with Internalized Calibration) is one of the most widely used models available in the literature to estimate ET from satellite imagery. The Simplified Surface Energy Balance (SSEB) model is much easier and less expensive to implement. The main purpose of this research was to present an enhanced version of the Simplified Surface Energy Balance (SSEB) model and to evaluate its performance using the established METRIC model. In this study, SSEB and METRIC ET fractions were compared using 7 Landsat images acquired for south central Idaho during the 2003 growing season. The enhanced SSEB model compared well with the METRIC model output exhibiting an r2 improvement from 0.83 to 0.90 in less complex topography (elevation less than 2000m) and with an improvement of r2 from 0.27 to 0.38 in more complex (mountain) areas with elevation greater than 2000m. Independent evaluation showed that both models exhibited higher variation in complex topographic regions, although more with SSEB than with METRIC. The higher ET fraction variation in the complex mountainous regions highlighted the difficulty of capturing the radiation and heat transfer physics on steep slopes having variable aspect with the simple index model, and the need to conduct more research. However, the temporal consistency of the results suggests that the SSEB model can be used on a wide range of elevation (more successfully up 2000m) to detect anomalies in space and time for water resources management and monitoring such as for drought early warning systems in data scarce regions. SSEB has a potential for operational agro-hydrologic applications to estimate ET with inputs of surface temperature, NDVI, DEM and reference ET. ?? 2010.

Influence of vertical and lateral heat transfer on permafrost thaw, peatland landscape transition, and groundwater flow

USGS Publications Warehouse

Kurylyk, Barret L.; Masaki, Masaki; Quinton, William L.; McKenzie, Jeffrey M.; Voss, Clifford I.

2016-01-01

Recent climate change has reduced the spatial extent and thickness of permafrost in many discontinuous permafrost regions. Rapid permafrost thaw is producing distinct landscape changes in the Taiga Plains of the Northwest Territories, Canada. As permafrost bodies underlying forested peat plateaus shrink, the landscape slowly transitions into unforested wetlands. The expansion of wetlands has enhanced the hydrologic connectivity of many watersheds via new surface and near-surface flow paths, and increased streamflow has been observed. Furthermore, the decrease in forested peat plateaus results in a net loss of boreal forest and associated ecosystems. This study investigates fundamental processes that contribute to permafrost thaw by comparing observed and simulated thaw development and landscape transition of a peat plateau-wetland complex in the Northwest Territories, Canada from 1970 to 2012. Measured climate data are first used to drive surface energy balance simulations for the wetland and peat plateau. Near-surface soil temperatures simulated in the surface energy balance model are then applied as the upper boundary condition to a three-dimensional model of subsurface water flow and coupled energy transport with freeze-thaw. Simulation results demonstrate that lateral heat transfer, which is not considered in many permafrost models, can influence permafrost thaw rates. Furthermore, the simulations indicate that landscape evolution arising from permafrost thaw acts as a positive feedback mechanism that increases the energy absorbed at the land surface and produces additional permafrost thaw. The modeling results also demonstrate that flow rates in local groundwater flow systems may be enhanced by the degradation of isolated permafrost bodies.

Surface Modeling to Support Small-Body Spacecraft Exploration and Proximity Operations

NASA Technical Reports Server (NTRS)

Riedel, Joseph E.; Mastrodemos, Nickolaos; Gaskell, Robert W.

2011-01-01

In order to simulate physically plausible surfaces that represent geologically evolved surfaces, demonstrating demanding surface-relative guidance navigation and control (GN&C) actions, such surfaces must be made to mimic the geological processes themselves. A report describes how, using software and algorithms to model body surfaces as a series of digital terrain maps, a series of processes was put in place that evolve the surface from some assumed nominal starting condition. The physical processes modeled in this algorithmic technique include fractal regolith substrate texturing, fractally textured rocks (of empirically derived size and distribution power laws), cratering, and regolith migration under potential energy gradient. Starting with a global model that may be determined observationally or created ad hoc, the surface evolution is begun. First, material of some assumed strength is layered on the global model in a fractally random pattern. Then, rocks are distributed according to power laws measured on the Moon. Cratering then takes place in a temporal fashion, including modeling of ejecta blankets and taking into account the gravity of the object (which determines how much of the ejecta blanket falls back to the surface), and causing the observed phenomena of older craters being progressively buried by the ejecta of earlier impacts. Finally, regolith migration occurs which stratifies finer materials from coarser, as the fine material progressively migrates to regions of lower potential energy.

The importance of surface recombination and energy-bandgap narrowing in p-n-junction silicon solar cells

NASA Technical Reports Server (NTRS)

Fossum, J. G.; Lindholm, F. A.; Shibib, M. A.

1979-01-01

Experimental data demonstrating the sensitivity of open-circuit voltage to front-surface conditions are presented for a variety of p-n-junction silicon solar cells. Analytical models accounting for the data are defined and supported by additional experiments. The models and the data imply that a) surface recombination significantly limits the open-circuit voltage (and the short-circuit current) of typical silicon cells, and b) energy-bandgap narrowing is important in the manifestation of these limitations. The models suggest modifications in both the structural design and the fabrication processing of the cells that would result in substantial improvements in cell performance. The benefits of one such modification - the addition of a thin thermal silicon-dioxide layer on the front surface - are indicated experimentally.

A comparison of operational remote sensing-based models for estimating crop evapotranspiration

USDA-ARS?s Scientific Manuscript database

The integration of remotely sensed data into models of actual evapotranspiration has allowed for the estimation of water consumption across agricultural regions. Two modeling approaches have been successfully applied. The first approach computes a surface energy balance using the radiometric surface...

Estimation of water and energy fluxes over complex landscapes. Two Source Energy Balance modelling using very high resolution thermal and optical imagery in vineyards and wooded rangelands

USDA-ARS?s Scientific Manuscript database

Modelling the water and energy balance at the land surface is a crucial task for many applications related to crop production, water resources management, climate change studies, weather forecasting, and natural hazards assessment. To improve the modelling of evapotranspiration (ET) over structurall...

Recent Advancements in the Numerical Simulation of Surface Irradiance for Solar Energy Applications: Preprint

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

Xie, Yu; Sengupta, Manajit; Deline, Chris

This paper briefly reviews the National Renewable Energy Laboratory's recent efforts on developing all-sky solar irradiance models for solar energy applications. The Fast All-sky Radiation Model for Solar applications (FARMS) utilizes the simulation of clear-sky transmittance and reflectance and a parameterization of cloud transmittance and reflectance to rapidly compute broadband irradiances on horizontal surfaces. FARMS delivers accuracy that is comparable to the two-stream approximation, but it is approximately 1,000 times faster. A FARMS-Narrowband Irradiance over Tilted surfaces (FARMS-NIT) has been developed to compute spectral irradiances on photovoltaic (PV) panels in 2002 wavelength bands. Further, FARMS-NIT has been extended for bifacialmore » PV panels.« less

Internal Physical Features of a Land Surface Model Employing a Tangent Linear Model

NASA Technical Reports Server (NTRS)

Yang, Runhua; Cohn, Stephen E.; daSilva, Arlindo; Joiner, Joanna; Houser, Paul R.

1997-01-01

The Earth's land surface, including its biomass, is an integral part of the Earth's weather and climate system. Land surface heterogeneity, such as the type and amount of vegetative covering., has a profound effect on local weather variability and therefore on regional variations of the global climate. Surface conditions affect local weather and climate through a number of mechanisms. First, they determine the re-distribution of the net radiative energy received at the surface, through the atmosphere, from the sun. A certain fraction of this energy increases the surface ground temperature, another warms the near-surface atmosphere, and the rest evaporates surface water, which in turn creates clouds and causes precipitation. Second, they determine how much rainfall and snowmelt can be stored in the soil and how much instead runs off into waterways. Finally, surface conditions influence the near-surface concentration and distribution of greenhouse gases such as carbon dioxide. The processes through which these mechanisms interact with the atmosphere can be modeled mathematically, to within some degree of uncertainty, on the basis of underlying physical principles. Such a land surface model provides predictive capability for surface variables including ground temperature, surface humidity, and soil moisture and temperature. This information is important for agriculture and industry, as well as for addressing fundamental scientific questions concerning global and local climate change. In this study we apply a methodology known as tangent linear modeling to help us understand more deeply, the behavior of the Mosaic land surface model, a model that has been developed over the past several years at NASA/GSFC. This methodology allows us to examine, directly and quantitatively, the dependence of prediction errors in land surface variables upon different vegetation conditions. The work also highlights the importance of accurate soil moisture information. Although surface variables are predicted imperfectly due to inherent uncertainties in the modeling process, our study suggests how satellite observations can be combined with the model, through land surface data assimilation, to improve their prediction.

Sensitivity of WallDYN material migration modeling to uncertainties in mixed-material surface binding energies

DOE PAGES

Nichols, J. H.; Jaworski, M. A.; Schmid, K.

2017-03-09

The WallDYN package has recently been applied to a number of tokamaks to self-consistently model the evolution of mixed-material plasma facing surfaces. A key component of the WallDYN model is the concentration-dependent surface sputtering rate, calculated using SDTRIM.SP. This modeled sputtering rate is strongly influenced by the surface binding energies (SBEs) of the constituent materials, which are well known for pure elements but often are poorly constrained for mixed-materials. This work examines the sensitivity of WallDYN surface evolution calculations to different models for mixed-material SBEs, focusing on the carbon/lithium/oxygen/deuterium system present in NSTX. A realistic plasma background is reconstructed frommore » a high density, H-mode NSTX discharge, featuring an attached outer strike point with local density and temperature of 4 × 10 20 m -3 and 4 eV, respectively. It is found that various mixed-material SBE models lead to significant qualitative and quantitative changes in the surface evolution profile at the outer divertor, with the highest leverage parameter being the C-Li binding model. Uncertainties of order 50%, appearing on time scales relevant to tokamak experiments, highlight the importance of choosing an appropriate mixed-material sputtering representation when modeling the surface evolution of plasma facing components. Lastly, these results are generalized to other fusion-relevant materials with different ranges of SBEs.« less

Sensitivity of WallDYN material migration modeling to uncertainties in mixed-material surface binding energies

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

Nichols, J. H.; Jaworski, M. A.; Schmid, K.

The WallDYN package has recently been applied to a number of tokamaks to self-consistently model the evolution of mixed-material plasma facing surfaces. A key component of the WallDYN model is the concentration-dependent surface sputtering rate, calculated using SDTRIM.SP. This modeled sputtering rate is strongly influenced by the surface binding energies (SBEs) of the constituent materials, which are well known for pure elements but often are poorly constrained for mixed-materials. This work examines the sensitivity of WallDYN surface evolution calculations to different models for mixed-material SBEs, focusing on the carbon/lithium/oxygen/deuterium system present in NSTX. A realistic plasma background is reconstructed frommore » a high density, H-mode NSTX discharge, featuring an attached outer strike point with local density and temperature of 4 × 10 20 m -3 and 4 eV, respectively. It is found that various mixed-material SBE models lead to significant qualitative and quantitative changes in the surface evolution profile at the outer divertor, with the highest leverage parameter being the C-Li binding model. Uncertainties of order 50%, appearing on time scales relevant to tokamak experiments, highlight the importance of choosing an appropriate mixed-material sputtering representation when modeling the surface evolution of plasma facing components. Lastly, these results are generalized to other fusion-relevant materials with different ranges of SBEs.« less

New insights into the properties of pubescent surfaces: peach fruit as a model.

PubMed

Fernández, Victoria; Khayet, Mohamed; Montero-Prado, Pablo; Heredia-Guerrero, José Alejandro; Liakopoulos, Georgios; Karabourniotis, George; Del Río, Víctor; Domínguez, Eva; Tacchini, Ignacio; Nerín, Cristina; Val, Jesús; Heredia, Antonio

2011-08-01

The surface of peach (Prunus persica 'Calrico') is covered by a dense indumentum, which may serve various protective purposes. With the aim of relating structure to function, the chemical composition, morphology, and hydrophobicity of the peach skin was assessed as a model for a pubescent plant surface. Distinct physicochemical features were observed for trichomes versus isolated cuticles. Peach cuticles were composed of 53% cutan, 27% waxes, 23% cutin, and 1% hydroxycinnamic acid derivatives (mainly ferulic and p-coumaric acids). Trichomes were covered by a thin cuticular layer containing 15% waxes and 19% cutin and were filled by polysaccharide material (63%) containing hydroxycinnamic acid derivatives and flavonoids. The surface free energy, polarity, and work of adhesion of intact and shaved peach surfaces were calculated from contact angle measurements of water, glycerol, and diiodomethane. The removal of the trichomes from the surface increased polarity from 3.8% (intact surface) to 23.6% and decreased the total surface free energy chiefly due to a decrease on its nonpolar component. The extraction of waxes and the removal of trichomes led to higher fruit dehydration rates. However, trichomes were found to have a higher water sorption capacity as compared with isolated cuticles. The results show that the peach surface is composed of two different materials that establish a polarity gradient: the trichome network, which has a higher surface free energy and a higher dispersive component, and the cuticle underneath, which has a lower surface free energy and higher surface polarity. The significance of the data concerning water-plant surface interactions is discussed within a physiological context.

New Insights into the Properties of Pubescent Surfaces: Peach Fruit as a Model1[OA

PubMed Central

Fernández, Victoria; Khayet, Mohamed; Montero-Prado, Pablo; Heredia-Guerrero, José Alejandro; Liakopoulos, Georgios; Karabourniotis, George; del Río, Víctor; Domínguez, Eva; Tacchini, Ignacio; Nerín, Cristina; Val, Jesús; Heredia, Antonio

2011-01-01

The surface of peach (Prunus persica ‘Calrico’) is covered by a dense indumentum, which may serve various protective purposes. With the aim of relating structure to function, the chemical composition, morphology, and hydrophobicity of the peach skin was assessed as a model for a pubescent plant surface. Distinct physicochemical features were observed for trichomes versus isolated cuticles. Peach cuticles were composed of 53% cutan, 27% waxes, 23% cutin, and 1% hydroxycinnamic acid derivatives (mainly ferulic and p-coumaric acids). Trichomes were covered by a thin cuticular layer containing 15% waxes and 19% cutin and were filled by polysaccharide material (63%) containing hydroxycinnamic acid derivatives and flavonoids. The surface free energy, polarity, and work of adhesion of intact and shaved peach surfaces were calculated from contact angle measurements of water, glycerol, and diiodomethane. The removal of the trichomes from the surface increased polarity from 3.8% (intact surface) to 23.6% and decreased the total surface free energy chiefly due to a decrease on its nonpolar component. The extraction of waxes and the removal of trichomes led to higher fruit dehydration rates. However, trichomes were found to have a higher water sorption capacity as compared with isolated cuticles. The results show that the peach surface is composed of two different materials that establish a polarity gradient: the trichome network, which has a higher surface free energy and a higher dispersive component, and the cuticle underneath, which has a lower surface free energy and higher surface polarity. The significance of the data concerning water-plant surface interactions is discussed within a physiological context. PMID:21685175

Urban pavement surface temperature. Comparison of numerical and statistical approach

NASA Astrophysics Data System (ADS)

Marchetti, Mario; Khalifa, Abderrahmen; Bues, Michel; Bouilloud, Ludovic; Martin, Eric; Chancibaut, Katia

2015-04-01

The forecast of pavement surface temperature is very specific in the context of urban winter maintenance. to manage snow plowing and salting of roads. Such forecast mainly relies on numerical models based on a description of the energy balance between the atmosphere, the buildings and the pavement, with a canyon configuration. Nevertheless, there is a specific need in the physical description and the numerical implementation of the traffic in the energy flux balance. This traffic was originally considered as a constant. Many changes were performed in a numerical model to describe as accurately as possible the traffic effects on this urban energy balance, such as tires friction, pavement-air exchange coefficient, and infrared flux neat balance. Some experiments based on infrared thermography and radiometry were then conducted to quantify the effect fo traffic on urban pavement surface. Based on meteorological data, corresponding pavement temperature forecast were calculated and were compared with fiels measurements. Results indicated a good agreement between the forecast from the numerical model based on this energy balance approach. A complementary forecast approach based on principal component analysis (PCA) and partial least-square regression (PLS) was also developed, with data from thermal mapping usng infrared radiometry. The forecast of pavement surface temperature with air temperature was obtained in the specific case of urban configurtation, and considering traffic into measurements used for the statistical analysis. A comparison between results from the numerical model based on energy balance, and PCA/PLS was then conducted, indicating the advantages and limits of each approach.

The Hydrological Sensitivity to Global Warming and Solar Geoengineering Derived from Thermodynamic Constraints

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

Kleidon, Alex; Kravitz, Benjamin S.; Renner, Maik

2015-01-16

We derive analytic expressions of the transient response of the hydrological cycle to surface warming from an extremely simple energy balance model in which turbulent heat fluxes are constrained by the thermodynamic limit of maximum power. For a given magnitude of steady-state temperature change, this approach predicts the transient response as well as the steady-state change in surface energy partitioning and the hydrologic cycle. We show that the transient behavior of the simple model as well as the steady state hydrological sensitivities to greenhouse warming and solar geoengineering are comparable to results from simulations using highly complex models. Many ofmore » the global-scale hydrological cycle changes can be understood from a surface energy balance perspective, and our thermodynamically-constrained approach provides a physically robust way of estimating global hydrological changes in response to altered radiative forcing.« less

Coarse-graining of proteins based on elastic network models

NASA Astrophysics Data System (ADS)

Sinitskiy, Anton V.; Voth, Gregory A.

2013-08-01

To simulate molecular processes on biologically relevant length- and timescales, coarse-grained (CG) models of biomolecular systems with tens to even hundreds of residues per CG site are required. One possible way to build such models is explored in this article: an elastic network model (ENM) is employed to define the CG variables. Free energy surfaces are approximated by Taylor series, with the coefficients found by force-matching. CG potentials are shown to undergo renormalization due to roughness of the energy landscape and smoothing of it under coarse-graining. In the case study of hen egg-white lysozyme, the entropy factor is shown to be of critical importance for maintaining the native structure, and a relationship between the proposed ENM-mode-based CG models and traditional CG-bead-based models is discussed. The proposed approach uncovers the renormalizable character of CG models and offers new opportunities for automated and computationally efficient studies of complex free energy surfaces.

A potential-energy scaling model to simulate the initial stages of thin-film growth

NASA Technical Reports Server (NTRS)

Heinbockel, J. H.; Outlaw, R. A.; Walker, G. H.

1983-01-01

A solid on solid (SOS) Monte Carlo computer simulation employing a potential energy scaling technique was used to model the initial stages of thin film growth. The model monitors variations in the vertical interaction potential that occur due to the arrival or departure of selected adatoms or impurities at all sites in the 400 sq. ft. array. Boltzmann ordered statistics are used to simulate fluctuations in vibrational energy at each site in the array, and the resulting site energy is compared with threshold levels of possible atomic events. In addition to adsorption, desorption, and surface migration, adatom incorporation and diffusion of a substrate atom to the surface are also included. The lateral interaction of nearest, second nearest, and third nearest neighbors is also considered. A series of computer experiments are conducted to illustrate the behavior of the model.

The impact of surface area, volume, curvature, and Lennard-Jones potential to solvation modeling.

PubMed

Nguyen, Duc D; Wei, Guo-Wei

2017-01-05

This article explores the impact of surface area, volume, curvature, and Lennard-Jones (LJ) potential on solvation free energy predictions. Rigidity surfaces are utilized to generate robust analytical expressions for maximum, minimum, mean, and Gaussian curvatures of solvent-solute interfaces, and define a generalized Poisson-Boltzmann (GPB) equation with a smooth dielectric profile. Extensive correlation analysis is performed to examine the linear dependence of surface area, surface enclosed volume, maximum curvature, minimum curvature, mean curvature, and Gaussian curvature for solvation modeling. It is found that surface area and surfaces enclosed volumes are highly correlated to each other's, and poorly correlated to various curvatures for six test sets of molecules. Different curvatures are weakly correlated to each other for six test sets of molecules, but are strongly correlated to each other within each test set of molecules. Based on correlation analysis, we construct twenty six nontrivial nonpolar solvation models. Our numerical results reveal that the LJ potential plays a vital role in nonpolar solvation modeling, especially for molecules involving strong van der Waals interactions. It is found that curvatures are at least as important as surface area or surface enclosed volume in nonpolar solvation modeling. In conjugation with the GPB model, various curvature-based nonpolar solvation models are shown to offer some of the best solvation free energy predictions for a wide range of test sets. For example, root mean square errors from a model constituting surface area, volume, mean curvature, and LJ potential are less than 0.42 kcal/mol for all test sets. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations

NASA Astrophysics Data System (ADS)

Meng, Qingyong; Meyer, Hans-Dieter

2015-10-01

Molecular-surface studies are often done by assuming a corrugated, static (i.e., rigid) surface. To be able to investigate the effects that vibrations of surface atoms may have on spectra and cross sections, an expansion Hamiltonian model is proposed on the basis of the recently reported [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES), which was built for the CO/Cu(100) system with a rigid surface. In contrast to other molecule-surface coupling models, such as the modified surface oscillator model, the coupling between the adsorbed molecule and the surface atoms is already included in the present expansion SAP-PES model, in which a Taylor expansion around the equilibrium positions of the surface atoms is performed. To test the quality of the Taylor expansion, a direct model, that is avoiding the expansion, is also studied. The latter, however, requests that there is only one movable surface atom included. On the basis of the present expansion and direct models, the effects of a moving top copper atom (the one to which CO is bound) on the energy levels of a bound CO/Cu(100) system are studied. For this purpose, the multiconfiguration time-dependent Hartree calculations are carried out to obtain the vibrational fundamentals and overtones of the CO/Cu(100) system including a movable top copper atom. In order to interpret the results, a simple model consisting of two coupled harmonic oscillators is introduced. From these calculations, the vibrational levels of the CO/Cu(100) system as function of the frequency of the top copper atom are discussed.

Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations

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

Meng, Qingyong, E-mail: mengqingyong@dicp.ac.cn; Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de

2015-10-28

Molecular-surface studies are often done by assuming a corrugated, static (i.e., rigid) surface. To be able to investigate the effects that vibrations of surface atoms may have on spectra and cross sections, an expansion Hamiltonian model is proposed on the basis of the recently reported [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES), which was built for the CO/Cu(100) system with a rigid surface. In contrast to other molecule-surface coupling models, such as the modified surface oscillator model, the coupling between the adsorbed molecule and the surface atoms is already included in themore » present expansion SAP-PES model, in which a Taylor expansion around the equilibrium positions of the surface atoms is performed. To test the quality of the Taylor expansion, a direct model, that is avoiding the expansion, is also studied. The latter, however, requests that there is only one movable surface atom included. On the basis of the present expansion and direct models, the effects of a moving top copper atom (the one to which CO is bound) on the energy levels of a bound CO/Cu(100) system are studied. For this purpose, the multiconfiguration time-dependent Hartree calculations are carried out to obtain the vibrational fundamentals and overtones of the CO/Cu(100) system including a movable top copper atom. In order to interpret the results, a simple model consisting of two coupled harmonic oscillators is introduced. From these calculations, the vibrational levels of the CO/Cu(100) system as function of the frequency of the top copper atom are discussed.« less

Walking on a moving surface: energy-optimal walking motions on a shaky bridge and a shaking treadmill can reduce energy costs below normal.

PubMed

Joshi, Varun; Srinivasan, Manoj

2015-02-08

Understanding how humans walk on a surface that can move might provide insights into, for instance, whether walking humans prioritize energy use or stability. Here, motivated by the famous human-driven oscillations observed in the London Millennium Bridge, we introduce a minimal mathematical model of a biped, walking on a platform (bridge or treadmill) capable of lateral movement. This biped model consists of a point-mass upper body with legs that can exert force and perform mechanical work on the upper body. Using numerical optimization, we obtain energy-optimal walking motions for this biped, deriving the periodic body and platform motions that minimize a simple metabolic energy cost. When the platform has an externally imposed sinusoidal displacement of appropriate frequency and amplitude, we predict that body motion entrained to platform motion consumes less energy than walking on a fixed surface. When the platform has finite inertia, a mass- spring-damper with similar parameters to the Millennium Bridge, we show that the optimal biped walking motion sustains a large lateral platform oscillation when sufficiently many people walk on the bridge. Here, the biped model reduces walking metabolic cost by storing and recovering energy from the platform, demonstrating energy benefits for two features observed for walking on the Millennium Bridge: crowd synchrony and large lateral oscillations.

Walking on a moving surface: energy-optimal walking motions on a shaky bridge and a shaking treadmill can reduce energy costs below normal

PubMed Central

Joshi, Varun; Srinivasan, Manoj

2015-01-01

Understanding how humans walk on a surface that can move might provide insights into, for instance, whether walking humans prioritize energy use or stability. Here, motivated by the famous human-driven oscillations observed in the London Millennium Bridge, we introduce a minimal mathematical model of a biped, walking on a platform (bridge or treadmill) capable of lateral movement. This biped model consists of a point-mass upper body with legs that can exert force and perform mechanical work on the upper body. Using numerical optimization, we obtain energy-optimal walking motions for this biped, deriving the periodic body and platform motions that minimize a simple metabolic energy cost. When the platform has an externally imposed sinusoidal displacement of appropriate frequency and amplitude, we predict that body motion entrained to platform motion consumes less energy than walking on a fixed surface. When the platform has finite inertia, a mass- spring-damper with similar parameters to the Millennium Bridge, we show that the optimal biped walking motion sustains a large lateral platform oscillation when sufficiently many people walk on the bridge. Here, the biped model reduces walking metabolic cost by storing and recovering energy from the platform, demonstrating energy benefits for two features observed for walking on the Millennium Bridge: crowd synchrony and large lateral oscillations. PMID:25663810

Sensitivity of boundary layer variables to PBL schemes over the central Tibetan Plateau

NASA Astrophysics Data System (ADS)

Xu, L.; Liu, H.; Wang, L.; Du, Q.; Liu, Y.

2017-12-01

Planetary Boundary Layer (PBL) parameterization schemes play critical role in numerical weather prediction and research. They describe physical processes associated with the momentum, heat and humidity exchange between land surface and atmosphere. In this study, two non-local (YSU and ACM2) and two local (MYJ and BouLac) planetary boundary layer parameterization schemes in the Weather Research and Forecasting (WRF) model have been tested over the central Tibetan Plateau regarding of their capability to model boundary layer parameters relevant for surface energy exchange. The model performance has been evaluated against measurements from the Third Tibetan Plateau atmospheric scientific experiment (TIPEX-III). Simulated meteorological parameters and turbulence fluxes have been compared with observations through standard statistical measures. Model results show acceptable behavior, but no particular scheme produces best performance for all locations and parameters. All PBL schemes underestimate near surface air temperatures over the Tibetan Plateau. By investigating the surface energy budget components, the results suggest that downward longwave radiation and sensible heat flux are the main factors causing the lower near surface temperature. Because the downward longwave radiation and sensible heat flux are respectively affected by atmosphere moisture and land-atmosphere coupling, improvements in water vapor distribution and land-atmosphere energy exchange is meaningful for better presentation of PBL physical processes over the central Tibetan Plateau.

Modeling large-scale human alteration of land surface hydrology and climate

NASA Astrophysics Data System (ADS)

Pokhrel, Yadu N.; Felfelani, Farshid; Shin, Sanghoon; Yamada, Tomohito J.; Satoh, Yusuke

2017-12-01

Rapidly expanding human activities have profoundly affected various biophysical and biogeochemical processes of the Earth system over a broad range of scales, and freshwater systems are now amongst the most extensively altered ecosystems. In this study, we examine the human-induced changes in land surface water and energy balances and the associated climate impacts using a coupled hydrological-climate model framework which also simulates the impacts of human activities on the water cycle. We present three sets of analyses using the results from two model versions—one with and the other without considering human activities; both versions are run in offline and coupled mode resulting in a series of four experiments in total. First, we examine climate and human-induced changes in regional water balance focusing on the widely debated issue of the desiccation of the Aral Sea in central Asia. Then, we discuss the changes in surface temperature as a result of changes in land surface energy balance due to irrigation over global and regional scales. Finally, we examine the global and regional climate impacts of increased atmospheric water vapor content due to irrigation. Results indicate that the direct anthropogenic alteration of river flow in the Aral Sea basin resulted in the loss of 510 km3 of water during the latter half of the twentieth century which explains about half of the total loss of water from the sea. Results of irrigation-induced changes in surface energy balance suggest a significant surface cooling of up to 3.3 K over 1° grids in highly irrigated areas but a negligible change in land surface temperature when averaged over sufficiently large global regions. Results from the coupled model indicate a substantial change in 2 m air temperature and outgoing longwave radiation due to irrigation, highlighting the non-local (regional and global) implications of irrigation. These results provide important insights on the direct human alteration of land surface water and energy balances, highlighting the need to incorporate human activities such as irrigation into the framework of global climate models and Earth system models for better prediction of future changes under increasing human influence and continuing global climate change.

Comparison of prognostic and diagnostic surface flux modeling approaches over the Nile River Basin

USDA-ARS?s Scientific Manuscript database

Regional evapotranspiration (ET) can be estimated using diagnostic remote sensing models, generally based on principles of energy balance, or with spatially distributed prognostic models that simultaneously balance both the energy and water budgets over landscapes using predictive equations for land...

Heat and turbulent kinetic energy budgets for surface layer cooling induced by the passage of Hurricane Frances (2004)

NASA Astrophysics Data System (ADS)

Huang, Peisheng; Sanford, Thomas B.; Imberger, JöRg

2009-12-01

Heat and turbulent kinetic energy budgets of the ocean surface layer during the passage of Hurricane Frances were examined using a three-dimensional hydrodynamic model. In situ data obtained with the Electromagnetic-Autonomous Profiling Explorer (EM-APEX) floats were used to set up the initial conditions of the model simulation and to compare to the simulation results. The spatial heat budgets reveal that during the hurricane passage, not only the entrainment in the bottom of surface mixed layer but also the horizontal water advection were important factors determining the spatial pattern of sea surface temperature. At the free surface, the hurricane-brought precipitation contributed a negligible amount to the air-sea heat exchange, but the precipitation produced a negative buoyancy flux in the surface layer that overwhelmed the instability induced by the heat loss to the atmosphere. Integrated over the domain within 400 km of the hurricane eye on day 245.71 of 2004, the rate of heat anomaly in the surface water was estimated to be about 0.45 PW (1 PW = 1015 W), with about 20% (0.09 PW in total) of this was due to the heat exchange at the air-sea interface, and almost all the remainder (0.36 PW) was downward transported by oceanic vertical mixing. Shear production was the major source of turbulent kinetic energy amounting 88.5% of the source of turbulent kinetic energy, while the rest (11.5%) was attributed to the wind stirring at sea surface. The increase of ocean potential energy due to vertical mixing represented 7.3% of the energy deposited by wind stress.

Improving the Thermodynamic Stability of Aluminate Spinel Nanoparticles with Rare Earths

DOE PAGES

Hasan, M. M.; Dey, Sanchita; Nafsin, Nazia; ...

2016-06-29

Surface energy is a key parameter to understand and predict the stability of catalysts. In this work, the surface energy of MgAl 2O 4, an important base material for catalyst support, was reduced by using dopants prone to form surface excess (surface segregation): Y 3+, Gd 3+, and La 3+. The energy reduction was predicted by atomistic simulations of spinel surfaces and experimentally demonstrated by using microcalorimetry. The surface energy of undoped MgAl 2O 4 was directly measured as 1.65 ± 0.04 J/m 2 and was reduced by adding 2 mol % of the dopants to 1.55 ± 0.04 J/mmore » 2 for Y-doping, 1.45 ± 0.05 J/m 2 for Gd-doping, and 1.26 ± 0.06 J/m 2 for La-doping. Atomistic simulations are qualitatively consistent with the experiments, reinforcing the link between the role of dopants in stabilizing the surface and the energy of segregation. Surface segregation was experimentally assessed using electron energy loss spectroscopy mapping in a scanning transmission electron microscopy image. Finally, the reduced energy resulted in coarsening inhibition for the doped samples and, hence, systematically smaller particle sizes (larger surface areas), meaning increased stability for catalytic applications. Moreover, both experiment and modeling reveal preferential dopant segregation to specific surfaces, which leads to the preponderance of {111} surface planes and suggests a strategy to enhance the area of desired surfaces in nanoparticles for better catalyst support activity.« less

Simulating crop phenology in the Community Land Model and its impact on energy and carbon fluxes

USDA-ARS?s Scientific Manuscript database

A reasonable representation of crop phenology and biophysical processes in land surface models is necessary to accurately simulate energy, water and carbon budgets at the field, regional, and global scales. However, the evaluation of crop models that can be coupled to earth system models is relative...

Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model

NASA Astrophysics Data System (ADS)

Zhai, Yu; Li, Hui; Le Roy, Robert J.

2018-04-01

Spectroscopically accurate Potential Energy Surfaces (PESs) are fundamental for explaining and making predictions of the infrared and microwave spectra of van der Waals (vdW) complexes, and the model used for the potential energy function is critically important for providing accurate, robust and portable analytical PESs. The Morse/Long-Range (MLR) model has proved to be one of the most general, flexible and accurate one-dimensional (1D) model potentials, as it has physically meaningful parameters, is flexible, smooth and differentiable everywhere, to all orders and extrapolates sensibly at both long and short ranges. The Multi-Dimensional Morse/Long-Range (mdMLR) potential energy model described herein is based on that 1D MLR model, and has proved to be effective and accurate in the potentiology of various types of vdW complexes. In this paper, we review the current status of development of the mdMLR model and its application to vdW complexes. The future of the mdMLR model is also discussed. This review can serve as a tutorial for the construction of an mdMLR PES.

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. .

Shock wave properties of anorthosite and gabbro. [to model hypervelocity impact cratering on planetary surfaces

NASA Technical Reports Server (NTRS)

Boslough, M. B.; Ahrens, T. J.

1985-01-01

Huyoniot data on San Gabriel anorthosite and San Marcos gabbro to 11 GPA are presented. Release paths in the stress-density plane and sound velocities are reported as determined from partial velocity data. Electrical interference effects precluded the determination of accurate release paths for the gabbro. Because of the loss of shear strength in the shocked state, the plastic behavior exhibited by anorthosite indicates that calculations of energy partitioning due to impact onto planetary surfaces based on elastic-plastic models may underestimate the amount of internal energy deposited in the impacted surface material.

Dispersion Energy Analysis of Rayleigh and Love Waves in the Presence of Low-Velocity Layers in Near-Surface Seismic Surveys

NASA Astrophysics Data System (ADS)

Mi, Binbin; Xia, Jianghai; Shen, Chao; Wang, Limin

2018-03-01

High-frequency surface-wave analysis methods have been effectively and widely used to determine near-surface shear (S) wave velocity. To image the dispersion energy and identify different dispersive modes of surface waves accurately is one of key steps of using surface-wave methods. We analyzed the dispersion energy characteristics of Rayleigh and Love waves in near-surface layered models based on numerical simulations. It has been found that if there is a low-velocity layer (LVL) in the half-space, the dispersion energy of Rayleigh or Love waves is discontinuous and ``jumping'' appears from the fundamental mode to higher modes on dispersive images. We introduce the guided waves generated in an LVL (LVL-guided waves, a trapped wave mode) to clarify the complexity of the dispersion energy. We confirm the LVL-guided waves by analyzing the snapshots of SH and P-SV wavefield and comparing the dispersive energy with theoretical values of phase velocities. Results demonstrate that LVL-guided waves possess energy on dispersive images, which can interfere with the normal dispersion energy of Rayleigh or Love waves. Each mode of LVL-guided waves having lack of energy at the free surface in some high frequency range causes the discontinuity of dispersive energy on dispersive images, which is because shorter wavelengths (generally with lower phase velocities and higher frequencies) of LVL-guided waves cannot penetrate to the free surface. If the S wave velocity of the LVL is higher than that of the surface layer, the energy of LVL-guided waves only contaminates higher mode energy of surface waves and there is no interlacement with the fundamental mode of surface waves, while if the S wave velocity of the LVL is lower than that of the surface layer, the energy of LVL-guided waves may interlace with the fundamental mode of surface waves. Both of the interlacements with the fundamental mode or higher mode energy may cause misidentification for the dispersion curves of surface waves.

Mapping Global Ocean Surface Albedo from Satellite Observations: Models, Algorithms, and Datasets

NASA Astrophysics Data System (ADS)

Li, X.; Fan, X.; Yan, H.; Li, A.; Wang, M.; Qu, Y.

2018-04-01

Ocean surface albedo (OSA) is one of the important parameters in surface radiation budget (SRB). It is usually considered as a controlling factor of the heat exchange among the atmosphere and ocean. The temporal and spatial dynamics of OSA determine the energy absorption of upper level ocean water, and have influences on the oceanic currents, atmospheric circulations, and transportation of material and energy of hydrosphere. Therefore, various parameterizations and models have been developed for describing the dynamics of OSA. However, it has been demonstrated that the currently available OSA datasets cannot full fill the requirement of global climate change studies. In this study, we present a literature review on mapping global OSA from satellite observations. The models (parameterizations, the coupled ocean-atmosphere radiative transfer (COART), and the three component ocean water albedo (TCOWA)), algorithms (the estimation method based on reanalysis data, and the direct-estimation algorithm), and datasets (the cloud, albedo and radiation (CLARA) surface albedo product, dataset derived by the TCOWA model, and the global land surface satellite (GLASS) phase-2 surface broadband albedo product) of OSA have been discussed, separately.

The Character of the Solar Wind, Surface Interactions, and Water

NASA Technical Reports Server (NTRS)

Farrell, William M.

2011-01-01

We discuss the key characteristics of the proton-rich solar wind and describe how it may interact with the lunar surface. We suggest that solar wind can be both a source and loss of water/OH related volatiles, and review models showing both possibilities. Energy from the Sun in the form of radiation and solar wind plasma are in constant interaction with the lunar surface. As such, there is a solar-lunar energy connection, where solar energy and matter are continually bombarding the lunar surface, acting at the largest scale to erode the surface at 0.2 Angstroms per year via ion sputtering [1]. Figure 1 illustrates this dynamically Sun-Moon system.

Impacts of Climate Change and Land use Changes on Land Surface Radiation and Energy Budgets

USDA-ARS?s Scientific Manuscript database

Land surface radiation and energy budgets are critical to address a variety of scientific and application issues related to climate trends, weather predictions, hydrologic and biogeophysical modeling, and the monitoring of ecosystem health and agricultural crops. This is an introductory paper to t...

Modeling of charged particles trajectories in order to optimize the design of a new, higher resolution, Time of flight- Positron Annihilation Induced Auger Electron Spectroscopy (TOF PAES) System

NASA Astrophysics Data System (ADS)

Joglekar, Prasad; Lim, L.; Satyal, Suman; Kalaskar, Sushant; Shastry, K.; Weiss, Alex

2011-03-01

Time of Flight Positron Annihilation Induced~Auger Electron Spectroscopy~(TOF PAES) is a surface analytical technique with high surface selectivity. TOF PAES is used to study elemental composition, surface defects, and various energy loss mechanisms. Positrons incident on the sample surface at low energies can be trapped in an image-potential well just above the surface Prior to annihilation. Consequently it is possible to use positron annihilation related signals to selectively probe the top-most atomic layer. This poster presents the results of modeling of the charge particle beam transport system performed in connection with the optimization of the the design of the new TOF-PAES system currently under construction at U T Arlington. The system will incorporate a 2 m long drift tube in order to achieve better energy resolution than our previous TOF-PAES system design which used a 1 m long drift tube NSF DMR 0907679, Welch Foundation Y 1100.

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

Size-Dependent Surface Energy Density of Spherical Face-Centered-Cubic Metallic Nanoparticles.

PubMed

Wei, Yaochi; Chen, Shaohua

2015-12-01

The surface energy density of nano-sized elements exhibits a significantly size-dependent behavior. Spherical nanoparticle, as an important element in nano-devices and nano-composites, has attracted many interesting studies on size effect, most of which are molecular dynamics (MD) simulations. However, the existing MD calculations yield two opposite size-dependent trends of surface energy density of nanoparticles. In order to clarify such a real underlying problem, atomistic calculations are carried out in the present paper for various spherical face-centered-cubic (fcc) metallic nanoparticles. Both the embedded atom method (EAM) potential and the modified embedded atom method (MEAM) one are adopted. It is found that the size-dependent trend of surface energy density of nanoparticles is not governed by the chosen potential function or variation trend of surface energy, but by the defined radius of spherical nanoparticles in MD models. The finding in the present paper should be helpful for further theoretical studies on surface/interface effect of nanoparticles and nanoparticle-reinforced composites.

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.

Sum rules for the uniform-background model of an atomic-sharp metal corner

NASA Astrophysics Data System (ADS)

Streitenberger, P.

1994-04-01

Analytical results are derived for the electrostatic potential of an atomic-sharp 90° metal corner in the uniform-background model. The electrostatic potential at a free jellium edge and the jellium corner, respectively, is determined exactly in terms of the energy per electron of the uniform electron gas integrated over the background density. The surface energy, the edge formation energy and the derivative of the corner formation energy with respect to the background density are given as integrals over the electrostatic potential. The present approach represents a novel approach to such sum rules, inclusive of the Budd-Vannimenus sum rules for a free jellium surface, based on general properties of linear response functions.

Scattered Ion Energetics for H atoms Impinging a Copper Surface

NASA Astrophysics Data System (ADS)

Defazio, J. N.; Stephen, T. M.; Peko, B. L.

2002-05-01

The energy loss and charge state of atomic hydrogen scattered from surfaces is important in a broad range of scientific endeavors. These include the charging of spacecraft, the detection of low energy neutrals in the space environment, energy transfer from magnetically confined plasmas and the modeling of low energy electric discharges. Measurements of scattered ions resulting from low energy (20 - 1000 eV) atomic hydrogen impacting a copper surface have been accomplished. Differential energy distributions and yields for H- and H+ resulting from these collisions are presented. The data show that the energy distributions develop a universal dependence, when scaled by the incident energy. These results are compared with studies involving incident hydrogen ions. For incident energies less than 100eV, there are obvious differences in the scattered ion energy distributions resulting from impacting atoms when compared to those resulting from ions.

Comparison of Three Operative Models for Estimating the Surface Water Deficit using ASTER Reflective and Thermal Data

PubMed Central

García, Mónica; Villagarcía, Luis; Contreras, Sergio; Domingo, Francisco; Puigdefábregas, Juan

2007-01-01

Three operative models with minimum input data requirements for estimating the partition of available surface energy into sensible and latent heat flux using ASTER data have been evaluated in a semiarid area in SE Spain. The non-evaporative fraction (NEF) is proposed as an indicator of the surface water deficit. The best results were achieved with NEF estimated using the “Simplified relationship” for unstable conditions (NEFSeguin) and with the S-SEBI (Simplified Surface Energy Balance Index) model corrected for atmospheric conditions (NEFS-SEBIt,) which both produced equivalent results. However, results with a third model, NEFCarlson, that estimates the exchange coefficient for sensible heat transfer from NDVI, were unrealistic for sites with scarce vegetation cover. These results are very promising for an operative monitoring of the surface water deficit, as validation with field data shows reasonable errors, within those reported in the literature (RMSE were 0.18 and 0.11 for the NEF, and 29.12 Wm-2 and 25.97 Wm-2 for sensible heat flux, with the Seguin and S-SEBIt models, respectively).

Combining observations in the reflective solar and thermal domains for improved carbon and energy flux estimation

USDA-ARS?s Scientific Manuscript database

This study investigates the utility of integrating remotely sensed estimates of leaf chlorophyll (Cab) into a therma-based Two-Source Energy Balance (TSEB) model that estimates land-surface CO2 and energy fluxes using an analytical, light-use-efficiency (LUE) based model of canopy resistance. The LU...

Application of the two-source energy balance model to partition evapotranspiration in an arid wine vineyard

NASA Astrophysics Data System (ADS)

Kool, Dilia; Kustas, William P.; Agam, Nurit

2016-04-01

The partitioning of evapotranspiration (ET) into transpiration (T), a productive water use, and soil water evaporation (E), which is generally considered a water loss, is highly relevant to agriculture in the light of increasing desertification and water scarcity. This task is challenged by the complexity of soil and plant interactions, coupled with changes in atmospheric and soil water content conditions. Many of the processes controlling water/energy exchange are not adequately modeled. The two-source energy balance model (TSEB) was evaluated and adapted for independent E and T estimations in an isolated drip-irrigated wine vineyard in the arid Negev desert. The TSEB model estimates ET by computing vegetation and soil energy fluxes using remotely sensed composite surface temperature, local weather data (solar radiation, air temperature and humidity, and wind speed), and vegetation metrics (row spacing, canopy height and width, and leaf area). The soil and vegetation energy fluxes are computed numerically using a system of temperature gradient and resistance equations; where soil and canopy temperatures are derived from the composite surface temperature. For estimation of ET, the TSEB model has been shown to perform well for various agricultural crops under a wide range of environmental conditions, but validation of T and E fluxes is limited to one study in a well-watered cotton crop. Extending the TSEB approach to water-limited vineyards demands careful consideration regarding how the complex canopy structure of vineyards will influence the accuracy of the partitioning between E and T. Data for evaluation of the TSEB model were collected over a season (bud break till harvest). Composite, canopy, and soil surface temperatures were measured using infrared thermometers. The composite vegetation and soil surface energy fluxes were assessed using independent measurements of net radiation, and soil, sensible and latent heat flux. The below canopy energy balance was assessed at the dry midrow position as well as the wet irrigated position directly underneath the vine row, where net radiation and soil heat flux were measured, sensible heat flux was computed indirectly, and E was calculated as the residual. While the below canopy energy balance approach used in this study allowed continuous assessment of E at daily intervals, instantaneous E fluxes could not be assessed due to vertical variability in shading below the canopy. Seasonal partitioning indicated that total E amounted to 9-11% of ET. Initial evaluation of the TSEB model indicated that discrepancies between modeled and measured fluxes can largely be attributed to net radiation partitioning. In addition, large diurnal variation at the soil surface requires adaptation of the soil heat flux formulations. Improved estimation of energy fluxes by accounting for the relatively complex canopy structure of vineyards will be highlighted.

Two-dimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method

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

Ohisa, M.; Yamataka, H.; Dupuis, Michel

2007-12-05

Two-dimensional free-energy surfaces are calculated for alkyl chloride/chloride exchange/inversion reactions: Cl- + RCl (R = Me and t-Bu) surrounded by one hundred H2O molecules as a model of solvent. The methodology of free-energy calculation by perturbation theory based on a mixed-Hamiltonian model (QM/MM) combined with Monte Carlo sampling of the solvent configurations was used to obtain the changes in solvation free energy. We devised a special procedure to analyze the two-dimensional free-energy surfaces to gain unique insight into the differences in the reaction mechanisms between the two systems. The inversion reaction path for R = t-Bu on the free-energy surfacemore » is found to proceed in an asynchronous way within a concerted framework via the ion-pair region. This is in contrast to the R = Me system that proceeds as a typical SN2 reaction. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.« less

InN/GaN quantum dot superlattices: Charge-carrier states and surface electronic structure

NASA Astrophysics Data System (ADS)

Kanouni, F.; Brezini, A.; Djenane, M.; Zou, Q.

2018-03-01

We have theoretically investigated the electron energy spectra and surface states energy in the three dimensionally ordered quantum dot superlattices (QDSLs) made of InN and GaN semiconductors. The QDSL is assumed in this model to be a matrix of GaN containing cubic dots of InN of the same size and uniformly distributed. For the miniband’s structure calculation, the resolution of the effective mass Schrödinger equation is done by decoupling it in the three directions within the framework of Kronig-Penney model. We found that the electrons minibands in infinite ODSLs are clearly different from those in the conventional quantum-well superlattices. The electrons localization and charge-carrier states are very dependent on the quasicrystallographic directions, the size and the shape of the dots which play a role of the artificial atoms in such QD supracrystal. The energy spectrum of the electron states localized at the surface of InN/GaN QDSL is represented by Kronig-Penney like-model, calculated via direct matching procedure. The calculation results show that the substrate breaks symmetrical shape of QDSL on which some localized electronic surface states can be produced in minigap regions. Furthermore, we have noticed that the surface states degeneracy is achieved in like very thin bands located in the minigaps, identified by different quantum numbers nx, ny, nz. Moreover, the surface energy bands split due to the reduction of the symmetry of the QDSL in z-direction.

Using a thermal-based two source energy balance model with time-differencing to estimate surface energy fluxes with day-night MODIS observations

NASA Astrophysics Data System (ADS)

Guzinski, R.; Anderson, M. C.; Kustas, W. P.; Nieto, H.; Sandholt, I.

2013-02-01

The Dual Temperature Difference (DTD) model, introduced by Norman et al. (2000), uses a two source energy balance modelling scheme driven by remotely sensed observations of diurnal changes in land surface temperature (LST) to estimate surface energy fluxes. By using a time differential temperature measurement as input, the approach reduces model sensitivity to errors in absolute temperature retrieval. The original formulation of the DTD required an early morning LST observation (approximately 1 h after sunrise) when surface fluxes are minimal, limiting application to data provided by geostationary satellites at sub-hourly temporal resolution. The DTD model has been applied primarily during the active growth phase of agricultural crops and rangeland vegetation grasses, and has not been rigorously evaluated during senescence or in forested ecosystems. In this paper we present modifications to the DTD model that enable applications using thermal observation from polar orbiting satellites, such as Terra and Aqua, with day and night overpass times over the area of interest. This allows the application of the DTD model in high latitude regions where large viewing angles preclude the use of geostationary satellites, and also exploits the higher spatial resolution provided by polar orbiting satellites. A method for estimating nocturnal surface fluxes and a scheme for estimating the fraction of green vegetation are developed and evaluated. Modification for green vegetation fraction leads to significantly improved estimation of the heat fluxes from the vegetation canopy during senescence and in forests. Land-cover based modifications to the Priestley-Taylor scheme, used to estimate transpiration fluxes, are explored based on prior findings for conifer forests. When the modified DTD model is run with LST measurements acquired with the Moderate Resolution Imaging Spectroradiometer (MODIS) on board the Terra and Aqua satellites, generally satisfactory agreement with field measurements is obtained for a number of ecosystems in Denmark and the United States. Finally, regional maps of energy fluxes are produced for the Danish Hydrological ObsErvatory (HOBE) in western Denmark, indicating realistic patterns based on land use.

Assimilation of GOES Land Surface Data into a Mesoscale Models

NASA Technical Reports Server (NTRS)

Lapenta, William M.; Suggs, Ron; McNider, Richard T.; Jedlovec, Gary; Dembek, Scott; Goodman, H. Michael (Technical Monitor)

2001-01-01

A technique has been developed for assimilating Geostationary Operational Environmental Satellite (GOES)-derived skin temperature tendencies and insolation into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature change closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite-observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. The assimilation technique has been applied to the Oklahoma-Kansas region during the spring-summer 2000 time period when dynamic changes in vegetation cover occur. In April, central Oklahoma is characterized by large NDVI associated with winter wheat while surrounding areas are primarily rangeland with lower NDVI. In July the vegetation pattern reverses as the central wheat area changes to low NDVI due to harvesting and the surrounding rangeland is greener than it was in April. The goal of this study is to determine if assimilating satellite land surface data can improve simulation of the complex spatial distribution of surface energy and water fluxes across this region. The PSU/NCAR NM5 V3 system is used in this study. The grid configuration consists of a 36-km CONUS domain and a 12-km nest over the area of interest. Bulk verification statistics (BIAS and RMSE) of surface air temperature and dewpoint indicates that assimilation of the satellite data results reduces both the bias and RMSE for both state variables. In addition, comparison of model data with ARM/CART EBBR flux observations reveals that the assimilation technique adjusts the bowen ratio in a realistic fashion.

The mark of vegetation change on Earth's surface energy balance: data-driven diagnostics and model validation

NASA Astrophysics Data System (ADS)

Cescatti, A.; Duveiller, G.; Hooker, J.

2017-12-01

Changing vegetation cover not only affects the atmospheric concentration of greenhouse gases but also alters the radiative and non-radiative properties of the surface. The result of competing biophysical processes on Earth's surface energy balance varies spatially and seasonally, and can lead to warming or cooling depending on the specific vegetation change and on the background climate. To date these effects are not accounted for in land-based climate policies because of the complexity of the phenomena, contrasting model predictions and the lack of global data-driven assessments. To overcome the limitations of available observation-based diagnostics and of the on-going model inter-comparison, here we present a new benchmarking dataset derived from satellite remote sensing. This global dataset provides the potential changes induced by multiple vegetation transitions on the single terms of the surface energy balance. We used this dataset for two major goals: 1) Quantify the impact of actual vegetation changes that occurred during the decade 2000-2010, showing the overwhelming role of tropical deforestation in warming the surface by reducing evapotranspiration despite the concurrent brightening of the Earth. 2) Benchmark a series of ESMs against data-driven metrics of the land cover change impacts on the various terms of the surface energy budget and on the surface temperature. We anticipate that the dataset could be also used to evaluate future scenarios of land cover change and to develop the monitoring, reporting and verification guidelines required for the implementation of mitigation plans that account for biophysical land processes.

Improving land surface emissivty parameter for land surface models using portable FTIR and remote sensing observation in Taklimakan Desert

NASA Astrophysics Data System (ADS)

Liu, Yongqiang; Mamtimin, Ali; He, Qing

2014-05-01

Because land surface emissivity (ɛ) has not been reliably measured, global climate model (GCM) land surface schemes conventionally set this parameter as simply assumption, for example, 1 as in the National Oceanic and Atmospheric Administration (NOAA) National Centers for Environmental Prediction (NCEP) model, 0.96 for soil and wetland in the Global and Regional Assimilation and Prediction System (GRAPES) Common Land Model (CoLM). This is the so-called emissivity assumption. Accurate broadband emissivity data are needed as model inputs to better simulate the land surface climate. It is demonstrated in this paper that the assumption of the emissivity induces errors in modeling the surface energy budget over Taklimakan Desert where ɛ is far smaller than original value. One feasible solution to this problem is to apply the accurate broadband emissivity into land surface models. The Moderate Resolution Imaging Spectroradiometer (MODIS) instrument has routinely measured spectral emissivities in six thermal infrared bands. The empirical regression equations have been developed in this study to convert these spectral emissivities to broadband emissivity required by land surface models. In order to calibrate the regression equations, using a portable Fourier Transform infrared (FTIR) spectrometer instrument, crossing Taklimakan Desert along with highway from north to south, to measure the accurate broadband emissivity. The observed emissivity data show broadband ɛ around 0.89-0.92. To examine the impact of improved ɛ to radiative energy redistribution, simulation studies were conducted using offline CoLM. The results illustrate that large impacts of surface ɛ occur over desert, with changes up in surface skin temperature, as well as evident changes in sensible heat fluxes. Keywords: Taklimakan Desert, surface broadband emissivity, Fourier Transform infrared spectrometer, MODIS, CoLM

Energy conservation of the scattering from one-dimensional random rough surfaces in the high-frequency limit.

PubMed

Pinel, Nicolas; Bourlier, Christophe; Saillard, Joseph

2005-08-01

Energy conservation of the scattering from one-dimensional strongly rough dielectric surfaces is investigated using the Kirchhoff approximation with single reflection and by taking the shadowing phenomenon into account, both in reflection and transmission. In addition, because no shadowing function in transmission exists in the literature, this function is presented here in detail. The model is reduced to the high-frequency limit (or geometric optics). The energy conservation criterion is investigated versus the incidence angle, the permittivity of the lower medium, and the surface rms slope.

Diffusion dynamics of the Li+ ion on a model surface of amorphous carbon: a direct molecular orbital dynamics study.

PubMed

Tachikawa, Hiroto; Shimizu, Akira

2005-07-14

Diffusion processes of the Li+ ion on a model surface of amorphous carbon (Li+C96H24 system) have been investigated by means of the direct molecular orbital (MO) dynamics method at the semiempirical AM1 level. The total energy and energy gradient on the full-dimensional AM1 potential energy surface were calculated at each time step in the dynamics calculation. The optimized structure, where Li+ is located in the center of the cluster, was used as the initial structure at time zero. The dynamics calculation was carried out in the temperature range 100-1000 K. The calculations showed that the Li+ ion vibrates around the equilibrium point below 200 K, while the Li+ ion moves on the surface above 250 K. At intermediate temperatures (300 K < T < 400 K), the ion moves on the surface and falls in the edge regions of the cluster. At higher temperatures (600 K < T), the Li+ ion transfers freely on the surface and edge regions. The diffusion pathway of the Li+ ion was discussed on the basis of theoretical results.

Gamma-ray Pulsars: Models and Predictions

NASA Technical Reports Server (NTRS)

Harding Alice K.; White, Nicholas E. (Technical Monitor)

2000-01-01

Pulsed emission from gamma-ray pulsars originates inside the magnetosphere, from radiation by charged particles accelerated near the magnetic poles or in the outer gaps. In polar cap models, the high energy spectrum is cut off by magnetic pair production above an energy that is, dependent on the local magnetic field strength. While most young pulsars with surface fields in the range B = 10(exp 12) - 10(exp 13) G are expected to have high energy cutoffs around several GeV, the gamma-ray spectra of old pulsars having lower surface fields may extend to 50 GeV. Although the gamma-ray emission of older pulsars is weaker, detecting pulsed emission at high energies from nearby sources would be an important confirmation of polar cap models. Outer gap models predict more gradual high-energy turnovers of the primary curvature emission around 10 GeV, but also predict an inverse Compton component extending to TeV energies. Detection of pulsed TeV emission, which would not survive attenuation at the polar caps, is thus an important test of outer gap models. Next-generation gamma-ray telescopes sensitive to GeV-TeV emission will provide critical tests of pulsar acceleration and emission mechanisms.

Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment

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

Jiang, Bin, E-mail: bjiangch@ustc.edu.cn, E-mail: hguo@unm.edu; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131; Song, Hongwei

The quantum dynamics of water dissociative chemisorption on the rigid Ni(111) surface is investigated using a recently developed nine-dimensional potential energy surface. The quantum dynamical model includes explicitly seven degrees of freedom of D{sub 2}O at fixed surface sites, and the final results were obtained with a site-averaging model. The mode specificity in the site-specific results is reported and analyzed. Finally, the approximate sticking probabilities for various vibrationally excited states of D{sub 2}O are obtained considering surface lattice effects and formally all nine degrees of freedom. The comparison with experiment reveals the inaccuracy of the density functional theory and suggestsmore » the need to improve the potential energy surface.« less

Evaluation of the soft x-ray reflectivity of micropore optics using anisotropic wet etching of silicon wafers

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

Mitsuishi, Ikuyuki; Ezoe, Yuichiro; Koshiishi, Masaki

2010-02-20

The x-ray reflectivity of an ultralightweight and low-cost x-ray optic using anisotropic wet etching of Si (110) wafers is evaluated at two energies, C K{alpha}0.28 keV and Al K{alpha}1.49 keV. The obtained reflectivities at both energies are not represented by a simple planar mirror model considering surface roughness. Hence, an geometrical occultation effect due to step structures upon the etched mirror surface is taken into account. Then, the reflectivities are represented by the theoretical model. The estimated surface roughness at C K{alpha} ({approx}6 nm rms) is significantly larger than {approx}1 nm at Al K{alpha}. This can be explained by differentmore » coherent lengths at two energies.« less

Evaluation of the soft x-ray reflectivity of micropore optics using anisotropic wet etching of silicon wafers.

PubMed

Mitsuishi, Ikuyuki; Ezoe, Yuichiro; Koshiishi, Masaki; Mita, Makoto; Maeda, Yoshitomo; Yamasaki, Noriko Y; Mitsuda, Kazuhisa; Shirata, Takayuki; Hayashi, Takayuki; Takano, Takayuki; Maeda, Ryutaro

2010-02-20

The x-ray reflectivity of an ultralightweight and low-cost x-ray optic using anisotropic wet etching of Si (110) wafers is evaluated at two energies, C K(alpha)0.28 keV and Al K(alpha)1.49 keV. The obtained reflectivities at both energies are not represented by a simple planar mirror model considering surface roughness. Hence, an geometrical occultation effect due to step structures upon the etched mirror surface is taken into account. Then, the reflectivities are represented by the theoretical model. The estimated surface roughness at C K(alpha) (approximately 6 nm rms) is significantly larger than approximately 1 nm at Al K(alpha). This can be explained by different coherent lengths at two energies.

Dimension Reduction for the Landau-de Gennes Model on Curved Nematic Thin Films

NASA Astrophysics Data System (ADS)

Golovaty, Dmitry; Montero, José Alberto; Sternberg, Peter

2017-12-01

We use the method of Γ -convergence to study the behavior of the Landau-de Gennes model for a nematic liquid crystalline film attached to a general fixed surface in the limit of vanishing thickness. This paper generalizes the approach in Golovaty et al. (J Nonlinear Sci 25(6):1431-1451, 2015) where we considered a similar problem for a planar surface. Since the anchoring energy dominates when the thickness of the film is small, it is essential to understand its influence on the structure of the minimizers of the limiting energy. In particular, the anchoring energy dictates the class of admissible competitors and the structure of the limiting problem. We assume general weak anchoring conditions on the top and the bottom surfaces of the film and strong Dirichlet boundary conditions on the lateral boundary of the film when the surface is not closed. We establish a general convergence result to an energy defined on the surface that involves a somewhat surprising remnant of the normal component of the tensor gradient. Then we exhibit one effect of curvature through an analysis of the behavior of minimizers to the limiting problem when the substrate is a frustum.

Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces

NASA Astrophysics Data System (ADS)

Loffreda, David

2006-05-01

Adsorption thermodynamics based on density functional theory (DFT) calculations are exposed for the interaction of several multifunctional molecules with Pt and Au(1 1 0)-(1 × 2) surfaces. The Gibbs free adsorption energy explicitly depends on the adsorption internal energy, which is derived from DFT adsorption energy, and the vibrational entropy change during the chemisorption process. Zero-point energy (ZPE) corrections have been systematically applied to the adsorption energy. Moreover the vibrational entropy change has been computed on the basis of DFT harmonic frequencies (gas and adsorbed phases, clean surfaces), which have been extended to all the adsorbate vibrations and the metallic surface phonons. The phase diagrams plotted in realistic conditions of temperature (from 100 to 400 K) and pressure (0.15 atm) show that the ZPE corrected adsorption energy is the main contribution. When strong chemisorption is considered on the Pt surface, the multifunctional molecules are adsorbed on the surface in the considered temperature range. In contrast for weak chemisorption on the Au surface, the thermodynamic results should be held cautiously. The systematic errors of the model (choice of the functional, configurational entropy and vibrational entropy) make difficult the prediction of the adsorption-desorption phase boundaries.

Incorporation of Hydrogen Bond Angle Dependency into the Generalized Solvation Free Energy Density Model.

PubMed

Ma, Songling; Hwang, Sungbo; Lee, Sehan; Acree, William E; No, Kyoung Tai

2018-04-23

To describe the physically realistic solvation free energy surface of a molecule in a solvent, a generalized version of the solvation free energy density (G-SFED) calculation method has been developed. In the G-SFED model, the contribution from the hydrogen bond (HB) between a solute and a solvent to the solvation free energy was calculated as the product of the acidity of the donor and the basicity of the acceptor of an HB pair. The acidity and basicity parameters of a solute were derived using the summation of acidities and basicities of the respective acidic and basic functional groups of the solute, and that of the solvent was experimentally determined. Although the contribution of HBs to the solvation free energy could be evenly distributed to grid points on the surface of a molecule, the G-SFED model was still inadequate to describe the angle dependency of the HB of a solute with a polarizable continuum solvent. To overcome this shortcoming of the G-SFED model, the contribution of HBs was formulated using the geometric parameters of the grid points described in the HB coordinate system of the solute. We propose an HB angle dependency incorporated into the G-SFED model, i.e., the G-SFED-HB model, where the angular-dependent acidity and basicity densities are defined and parametrized with experimental data. The G-SFED-HB model was then applied to calculate the solvation free energies of organic molecules in water, various alcohols and ethers, and the log P values of diverse organic molecules, including peptides and a protein. Both the G-SFED model and the G-SFED-HB model reproduced the experimental solvation free energies with similar accuracy, whereas the distributions of the SFED on the molecular surface calculated by the G-SFED and G-SFED-HB models were quite different, especially for molecules having HB donors or acceptors. Since the angle dependency of HBs was included in the G-SFED-HB model, the SFED distribution of the G-SFED-HB model is well described as compared to that of the G-SFED model.

Grid-Based Surface Generalized Born Model for Calculation of Electrostatic Binding Free Energies.

PubMed

Forouzesh, Negin; Izadi, Saeed; Onufriev, Alexey V

2017-10-23

Fast and accurate calculation of solvation free energies is central to many applications, such as rational drug design. In this study, we present a grid-based molecular surface implementation of "R6" flavor of the generalized Born (GB) implicit solvent model, named GBNSR6. The speed, accuracy relative to numerical Poisson-Boltzmann treatment, and sensitivity to grid surface parameters are tested on a set of 15 small protein-ligand complexes and a set of biomolecules in the range of 268 to 25099 atoms. Our results demonstrate that the proposed model provides a relatively successful compromise between the speed and accuracy of computing polar components of the solvation free energies (ΔG pol ) and binding free energies (ΔΔG pol ). The model tolerates a relatively coarse grid size h = 0.5 Å, where the grid artifact error in computing ΔΔG pol remains in the range of k B T ∼ 0.6 kcal/mol. The estimated ΔΔG pol s are well correlated (r 2 = 0.97) with the numerical Poisson-Boltzmann reference, while showing virtually no systematic bias and RMSE = 1.43 kcal/mol. The grid-based GBNSR6 model is available in Amber (AmberTools) package of molecular simulation programs.

Influence of the chemical surface structure on the nanoscale friction in plasma nitrided and post-oxidized ferrous alloy

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

Freislebem, Márcia; Menezes, Caren M.; Cemin, Felipe

2014-09-15

Friction is a ubiquitous phenomenon in everyday activities spanning from vehicles where efficient brakes are mandatory up to mechanical devices where its minimum effects are pursued for energy efficiency issues. Recently, theoretical models succeed correlating the friction behavior with energy transference via phonons between sliding surfaces. Therefore, considering that the energy losses by friction are prompted through phonons, the chemical surface structure between sliding surfaces is very important to determine the friction phenomenon. In this work, we address the issue of friction between a conical diamond tip sliding on different functionalized flat steel surfaces by focusing the influence of themore » chemical bonds in the outermost layers on the sliding resistance. This geometry allows probing the coupling of the sharp tip with terminator species on the top and underneath material surface at in-depth friction measurements from 20 to 200 nm. Experimentally, the friction coefficient decreases when nitrogen atoms are substituted for oxygen in the iron network. This effect is interpreted as due to energy losses through phonons whilst lower vibrational frequency excitation modes imply lower friction coefficients and a more accurate adjustment is obtained when a theoretical model with longitudinal adsorbate vibration is used.« less

Global lake evaporation accelerated by changes in surface energy allocation in a warmer climate

NASA Astrophysics Data System (ADS)

Wang, Wei; Lee, Xuhui; Xiao, Wei; Liu, Shoudong; Schultz, Natalie; Wang, Yongwei; Zhang, Mi; Zhao, Lei

2018-06-01

Lake evaporation is a sensitive indicator of the hydrological response to climate change. Variability in annual lake evaporation has been assumed to be controlled primarily by the incoming surface solar radiation. Here we report simulations with a numerical model of lake surface fluxes, with input data based on a high-emissions climate change scenario (Representative Concentration Pathway 8.5). In our simulations, the global annual lake evaporation increases by 16% by the end of the century, despite little change in incoming solar radiation at the surface. We attribute about half of this projected increase to two effects: periods of ice cover are shorter in a warmer climate and the ratio of sensible to latent heat flux decreases, thus channelling more energy into evaporation. At low latitudes, annual lake evaporation is further enhanced because the lake surface warms more slowly than the air, leading to more long-wave radiation energy available for evaporation. We suggest that an analogous change in the ratio of sensible to latent heat fluxes in the open ocean can help to explain some of the spread among climate models in terms of their sensitivity of precipitation to warming. We conclude that an accurate prediction of the energy balance at the Earth's surface is crucial for evaluating the hydrological response to climate change.

Assessing the Regional/Diurnal Bias between Satellite Retrievals and GEOS-5/MERRA Model Estimates of Land Surface Temperature

NASA Astrophysics Data System (ADS)

Scarino, B. R.; Smith, W. L., Jr.; Minnis, P.; Bedka, K. M.

2017-12-01

Atmospheric models rely on high-accuracy, high-resolution initial radiometric and surface conditions for better short-term meteorological forecasts, as well as improved evaluation of global climate models. Continuous remote sensing of the Earth's energy budget, as conducted by the Clouds and Earth's Radiant Energy System (CERES) project, allows for near-realtime evaluation of cloud and surface radiation properties. It is unfortunately common for there to be bias between atmospheric/surface radiation models and Earth-observations. For example, satellite-observed surface skin temperature (Ts), an important parameter for characterizing the energy exchange at the ground/water-atmosphere interface, can be biased due to atmospheric adjustment assumptions and anisotropy effects. Similarly, models are potentially biased by errors in initial conditions and regional forcing assumptions, which can be mitigated through assimilation with true measurements. As such, when frequent, broad-coverage, and accurate retrievals of satellite Ts are available, important insights into model estimates of Ts can be gained. The Satellite ClOud and Radiation Property retrieval System (SatCORPS) employs a single-channel thermal-infrared method to produce anisotropy-corrected Ts over clear-sky land and ocean surfaces from data taken by geostationary Earth orbit (GEO) satellite imagers. Regional and diurnal changes in model land surface temperature (LST) performance can be assessed owing to the somewhat continuous measurements of the LST offered by GEO satellites - measurements which are accurate to within 0.2 K. A seasonal, hourly comparison of satellite-observed LST with the NASA Goddard Earth Observing System Version 5 (GEOS-5) and the Modern-Era Retrospective Analysis for Research and Applications (MERRA) LST estimates is conducted to reveal regional and diurnal biases. This assessment is an important first step for evaluating the effectiveness of Ts assimilation, as well for determining the impact anisotropy correction has on observation - model bias, and is of critical importance for CERES.

Estimation of surface heat and moisture fluxes over a prairie grassland. I - In situ energy budget measurements incorporating a cooled mirror dew point hygrometer

NASA Technical Reports Server (NTRS)

Smith, Eric A.; Crosson, William L.; Tanner, Bertrand D.

1992-01-01

Attention is focused on in situ measurements taken during FIFE required to support the development and validation of a biosphere model. Seasonal time series of surface flux measurements obtained from two surface radiation and energy budget stations utilized to support the FIFE surface flux measurement subprogram are examined. Data collection and processing procedures are discussed along with the measurement analysis for the complete 1987 test period.

Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids

NASA Astrophysics Data System (ADS)

Angelani, L.; Di Leonardo, R.; Ruocco, G.; Scala, A.; Sciortino, F.

2002-06-01

The supercooled dynamics of a Lennard-Jones model liquid is numerically investigated studying relevant points of the potential energy surface, i.e., the minima of the square gradient of total potential energy V. The main findings are (i) the number of negative curvatures n of these sampled points appears to extrapolate to zero at the mode coupling critical temperature Tc; (ii) the temperature behavior of n(T) has a close relationship with the temperature behavior of the diffusivity; (iii) the potential energy landscape shows a high regularity in the distances among the relevant points and in their energy location. Finally we discuss a model of the landscape, previously introduced by Madan and Keyes [J. Chem. Phys. 98, 3342 (1993)], able to reproduce the previous findings.

Basin-scale assessment of the land surface energy budget in the National Centers for Environmental Prediction operational and research NLDAS-2 systems

NASA Astrophysics Data System (ADS)

Xia, Youlong; Cosgrove, Brian A.; Mitchell, Kenneth E.; Peters-Lidard, Christa D.; Ek, Michael B.; Kumar, Sujay; Mocko, David; Wei, Helin

2016-01-01

This paper compares the annual and monthly components of the simulated energy budget from the North American Land Data Assimilation System phase 2 (NLDAS-2) with reference products over the domains of the 12 River Forecast Centers (RFCs) of the continental United States (CONUS). The simulations are calculated from both operational and research versions of NLDAS-2. The reference radiation components are obtained from the National Aeronautics and Space Administration Surface Radiation Budget product. The reference sensible and latent heat fluxes are obtained from a multitree ensemble method applied to gridded FLUXNET data from the Max Planck Institute, Germany. As these references are obtained from different data sources, they cannot fully close the energy budget, although the range of closure error is less than 15% for mean annual results. The analysis here demonstrates the usefulness of basin-scale surface energy budget analysis for evaluating model skill and deficiencies. The operational (i.e., Noah, Mosaic, and VIC) and research (i.e., Noah-I and VIC4.0.5) NLDAS-2 land surface models exhibit similarities and differences in depicting basin-averaged energy components. For example, the energy components of the five models have similar seasonal cycles, but with different magnitudes. Generally, Noah and VIC overestimate (underestimate) sensible (latent) heat flux over several RFCs of the eastern CONUS. In contrast, Mosaic underestimates (overestimates) sensible (latent) heat flux over almost all 12 RFCs. The research Noah-I and VIC4.0.5 versions show moderate-to-large improvements (basin and model dependent) relative to their operational versions, which indicates likely pathways for future improvements in the operational NLDAS-2 system.

A spherical electron cloud hopping model for studying product branching ratios of dissociative recombination.

PubMed

Yu, Hua-Gen

2008-05-21

A spherical electron cloud hopping (SECH) model is proposed to study the product branching ratios of dissociative recombination (DR) of polyatomic systems. In this model, the fast electron-captured process is treated as an instantaneous hopping of a cloud of uniform spherical fractional point charges onto a target M+q ion (or molecule). The sum of point charges (-1) simulates the incident electron. The sphere radius is determined by a critical distance (Rc eM) between the incoming electron (e-) and the target, at which the potential energy of the e(-)-M+q system is equal to that of the electron-captured molecule M+q(-1) in a symmetry-allowed electronic state with the same structure as M(+q). During the hopping procedure, the excess energies of electron association reaction are dispersed in the kinetic energies of M+q(-1) atoms to conserve total energy. The kinetic energies are adjusted by linearly adding atomic momenta in the direction of driving forces induced by the scattering electron. The nuclear dynamics of the resultant M+q(-1) molecule are studied by using a direct ab initio dynamics method on the adiabatic potential energy surface of M+q(-1), or together with extra adiabatic surface(s) of M+q(-1). For the latter case, the "fewest switches" surface hopping algorithm of Tully was adapted to deal with the nonadiabaticity in trajectory propagations. The SECH model has been applied to study the DR of both CH+ and H3O+(H2O)2. The theoretical results are consistent with the experiment. It was found that water molecules play an important role in determining the product branching ratios of the molecular cluster ion.

Basin-Scale Assessment of the Land Surface Energy Budget in the National Centers for Environmental Prediction Operational and Research NLDAS-2 Systems

NASA Technical Reports Server (NTRS)

Xia, Youlong; Peters-Lidard, Christa D.; Cosgrove, Brian A.; Mitchell, Kenneth E.; Peters-Lidard, Christa; Ek, Michael B.; Kumar, Sujay V.; Mocko, David M.; Wei, Helin

2015-01-01

This paper compares the annual and monthly components of the simulated energy budget from the North American Land Data Assimilation System phase 2 (NLDAS-2) with reference products over the domains of the 12 River Forecast Centers (RFCs) of the continental United States (CONUS). The simulations are calculated from both operational and research versions of NLDAS-2. The reference radiation components are obtained from the National Aeronautics and Space Administration Surface Radiation Budget product. The reference sensible and latent heat fluxes are obtained from a multitree ensemble method applied to gridded FLUXNET data from the Max Planck Institute, Germany. As these references are obtained from different data sources, they cannot fully close the energy budget, although the range of closure error is less than 15%formean annual results. The analysis here demonstrates the usefulness of basin-scale surface energy budget analysis for evaluating model skill and deficiencies. The operational (i.e., Noah, Mosaic, and VIC) and research (i.e., Noah-I and VIC4.0.5) NLDAS-2 land surface models exhibit similarities and differences in depicting basin-averaged energy components. For example, the energy components of the five models have similar seasonal cycles, but with different magnitudes. Generally, Noah and VIC overestimate (underestimate) sensible (latent) heat flux over several RFCs of the eastern CONUS. In contrast, Mosaic underestimates (overestimates) sensible (latent) heat flux over almost all 12 RFCs. The research Noah-I and VIC4.0.5 versions show moderate-to-large improvements (basin and model dependent) relative to their operational versions, which indicates likely pathways for future improvements in the operational NLDAS-2 system.

Teaching a Model-based Climatology Using Energy Balance Simulation.

ERIC Educational Resources Information Center

Unwin, David

1981-01-01

After outlining the difficulties of teaching climatology within an undergraduate geography curriculum, the author describes and evaluates the use of a computer assisted simulation to model surface energy balance and the effects of land use changes on local climate. (AM)

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

PubMed

Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

2012-11-13

The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.

Interaction of dyes CD–1 and SD–1 with the surface of oligodimethysiloxane

NASA Astrophysics Data System (ADS)

Chausov, D. N.

2018-03-01

We carried out the modeling orientation of the dyes CD–1 and SD–1 relative to the surface of oligodimethysiloxane using the atom–atom potentials method. We have discovered the dependence of the interaction energy in dyes molecules on the angles which characterizes their orientation relative to the surface of the oligodimethysiloxane crystal. It was found out that the obtained energy value of interaction with the surface can explain weak adhesive qualities of the dyes and the orientation type relative to the surface. We identified the break– loose force for the dyes on the oligodimethysiloxane crystal surface.

Coupled land surface/hydrologic/atmospheric models

NASA Technical Reports Server (NTRS)

Pielke, Roger; Steyaert, Lou; Arritt, Ray; Lahtakia, Mercedes; Smith, Chris; Ziegler, Conrad; Soong, Su Tzai; Avissar, Roni; Wetzel, Peter; Sellers, Piers

1993-01-01

The topics covered include the following: prototype land cover characteristics data base for the conterminous United States; surface evapotranspiration effects on cumulus convection and implications for mesoscale models; the use of complex treatment of surface hydrology and thermodynamics within a mesoscale model and some related issues; initialization of soil-water content for regional-scale atmospheric prediction models; impact of surface properties on dryline and MCS evolution; a numerical simulation of heavy precipitation over the complex topography of California; representing mesoscale fluxes induced by landscape discontinuities in global climate models; emphasizing the role of subgrid-scale heterogeneity in surface-air interaction; and problems with modeling and measuring biosphere-atmosphere exchanges of energy, water, and carbon on large scales.

Theoretical Insights into Methane C–H Bond Activation on Alkaline Metal Oxides

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

Aljama, Hassan; Nørskov, Jens K.; Abild-Pedersen, Frank

Here, we investigate the role of alkaline metal oxides (AMO) (MgO, CaO, and SrO) in activating the C–H bond in methane. We also use Density Functional Theory (DFT) and microkinetic modeling to study the catalytic elementary steps in breaking the C–H bond in methane and creating the methyl radical, a precursor prior to creating C2 products. We also study the effects of surface geometry on the catalytic activity of AMO by examining terrace and step sites. We observe that the process of activating methane depends strongly on the structure of the AMO. When the AMO surface is doped with anmore » alkali metal, the transition state (TS) structure has a methyl radical-like behavior, where the methyl radical interacts weakly with the AMO surface. In this case, the TS energy scales with the hydrogen binding energy. On pure AMO, the TS interacts with AMO surface oxygen as well as the metal atom on the surface, and consequently the TS energy scales with the binding energy of hydrogen and methyl. We study the activity of AMO using a mean-field microkinetic model. The results indicate that terrace sites have similar catalytic activity, with the exception of MgO(100). Step sites bind hydrogen more strongly, making them more active, and this confirms previously reported experimental results. We map the catalytic activity of AMO using a volcano plot with two descriptors: the methyl and the hydrogen binding energies, with the latter being a more significant descriptor. The microkinetic model results suggest that C–H bond dissociation is not always the rate-limiting step. At weak hydrogen binding, the reaction is limited by C–H bond activation. At strong hydrogen binding, the reaction is limited due to poisoning of the active site. We found an increase in activity of AMO as the basicity increased. Finally, the developed microkinetic model allows screening for improved catalysts using simple calculations of the hydrogen binding energy.« less

GEWEX Water and Energy Budget Study

NASA Technical Reports Server (NTRS)

Roads, J.; Bainto, E.; Masuda, K.; Rodell, Matthew; Rossow, W. B.

2008-01-01

Closing the global water and energy budgets has been an elusive Global Energy and Water-cycle Experiment (GEWEX) goal. It has been difficult to gather many of the needed global water and energy variables and processes, although, because of GEWEX, we now have globally gridded observational estimates for precipitation and radiation and many other relevant variables such as clouds and aerosols. Still, constrained models are required to fill in many of the process and variable gaps. At least there are now several atmospheric reanalyses ranging from the early National Centers for Environmental Prediction/National Center for Atmospheric Research (NCEP/NCAR) and NCEP/Department of Energy (DOE) reanalyses to the more recent ERA40 and JRA-25 reanalyses. Atmospheric constraints include requirements that the models state variables remain close to in situ observations or observed satellite radiances. This is usually done by making short-term forecasts from an analyzed initial state; these short-term forecasts provide the next guess, which is corrected by comparison to available observations. While this analysis procedure is likely to result in useful global descriptions of atmospheric temperature, wind and humidity, there is no guarantee that relevant hydroclimate processes like precipitation, which we can observe and evaluate, and evaporation over land, which we cannot, have similar verisimilitude. Alternatively, the Global Land Data Assimilation System (GLDAS), drives uncoupled land surface models with precipitation, surface solar radiation, and surface meteorology (from bias-corrected reanalyses during the study period) to simulate terrestrial states and surface fluxes. Further constraints are made when a tuned water balance model is used to characterize the global runoff observational estimates. We use this disparate mix of observational estimates, reanalyses, GLDAS and calibrated water balance simulations to try to characterize and close global and terrestrial atmospheric and surface water and energy budgets to within 10-20% for long term (1986-1995), large-scale global to regional annual means.

Theoretical Insights into Methane C–H Bond Activation on Alkaline Metal Oxides

DOE PAGES

Aljama, Hassan; Nørskov, Jens K.; Abild-Pedersen, Frank

2017-07-17

Here, we investigate the role of alkaline metal oxides (AMO) (MgO, CaO, and SrO) in activating the C–H bond in methane. We also use Density Functional Theory (DFT) and microkinetic modeling to study the catalytic elementary steps in breaking the C–H bond in methane and creating the methyl radical, a precursor prior to creating C2 products. We also study the effects of surface geometry on the catalytic activity of AMO by examining terrace and step sites. We observe that the process of activating methane depends strongly on the structure of the AMO. When the AMO surface is doped with anmore » alkali metal, the transition state (TS) structure has a methyl radical-like behavior, where the methyl radical interacts weakly with the AMO surface. In this case, the TS energy scales with the hydrogen binding energy. On pure AMO, the TS interacts with AMO surface oxygen as well as the metal atom on the surface, and consequently the TS energy scales with the binding energy of hydrogen and methyl. We study the activity of AMO using a mean-field microkinetic model. The results indicate that terrace sites have similar catalytic activity, with the exception of MgO(100). Step sites bind hydrogen more strongly, making them more active, and this confirms previously reported experimental results. We map the catalytic activity of AMO using a volcano plot with two descriptors: the methyl and the hydrogen binding energies, with the latter being a more significant descriptor. The microkinetic model results suggest that C–H bond dissociation is not always the rate-limiting step. At weak hydrogen binding, the reaction is limited by C–H bond activation. At strong hydrogen binding, the reaction is limited due to poisoning of the active site. We found an increase in activity of AMO as the basicity increased. Finally, the developed microkinetic model allows screening for improved catalysts using simple calculations of the hydrogen binding energy.« less

Drag coefficient Variability and Thermospheric models

NASA Astrophysics Data System (ADS)

Moe, Kenneth

Satellite drag coefficients depend upon a variety of factors: The shape of the satellite, its altitude, the eccentricity of its orbit, the temperature and mean molecular mass of the ambient atmosphere, and the time in the sunspot cycle. At altitudes where the mean free path of the atmospheric molecules is large compared to the dimensions of the satellite, the drag coefficients can be determined from the theory of free-molecule flow. The dependence on altitude is caused by the concentration of atomic oxygen which plays an important role by its ability to adsorb on the satellite surface and thereby affect the energy loss of molecules striking the surface. The eccentricity of the orbit determines the satellite velocity at perigee, and therefore the energy of the incident molecules relative to the energy of adsorption of atomic oxygen atoms on the surface. The temperature of the ambient atmosphere determines the extent to which the random thermal motion of the molecules influences the momentum transfer to the satellite. The time in the sunspot cycle affects the ambient temperature as well as the concentration of atomic oxygen at a particular altitude. Tables and graphs will be used to illustrate the variability of drag coefficients. Before there were any measurements of gas-surface interactions in orbit, Izakov and Cook independently made an excellent estimate that the drag coefficient of satellites of compact shape would be 2.2. That numerical value, independent of altitude, was used by Jacchia to construct his model from the early measurements of satellite drag. Consequently, there is an altitude dependent bias in the model. From the sparce orbital experiments that have been done, we know that the molecules which strike satellite surfaces rebound in a diffuse angular distribution with an energy loss given by the energy accommodation coefficient. As more evidence accumulates on the energy loss, more realistic drag coefficients are being calculated. These improved drag coefficients help evaluate the biases in present models. Moreover, they make possible the derivation of accurate densities from accelerometer measurements.

Dynamic soft tissue deformation estimation based on energy analysis

NASA Astrophysics Data System (ADS)

Gao, Dedong; Lei, Yong; Yao, Bin

2016-10-01

The needle placement accuracy of millimeters is required in many needle-based surgeries. The tissue deformation, especially that occurring on the surface of organ tissue, affects the needle-targeting accuracy of both manual and robotic needle insertions. It is necessary to understand the mechanism of tissue deformation during needle insertion into soft tissue. In this paper, soft tissue surface deformation is investigated on the basis of continuum mechanics, where a geometry model is presented to quantitatively approximate the volume of tissue deformation. The energy-based method is presented to the dynamic process of needle insertion into soft tissue based on continuum mechanics, and the volume of the cone is exploited to quantitatively approximate the deformation on the surface of soft tissue. The external work is converted into potential, kinetic, dissipated, and strain energies during the dynamic rigid needle-tissue interactive process. The needle insertion experimental setup, consisting of a linear actuator, force sensor, needle, tissue container, and a light, is constructed while an image-based method for measuring the depth and radius of the soft tissue surface deformations is introduced to obtain the experimental data. The relationship between the changed volume of tissue deformation and the insertion parameters is created based on the law of conservation of energy, with the volume of tissue deformation having been obtained using image-based measurements. The experiments are performed on phantom specimens, and an energy-based analytical fitted model is presented to estimate the volume of tissue deformation. The experimental results show that the energy-based analytical fitted model can predict the volume of soft tissue deformation, and the root mean squared errors of the fitting model and experimental data are 0.61 and 0.25 at the velocities 2.50 mm/s and 5.00 mm/s. The estimating parameters of the soft tissue surface deformations are proven to be useful for compensating the needle-targeting error in the rigid needle insertion procedure, especially for percutaneous needle insertion into organs.

Modeling void growth and movement with phase change in thermal energy storage canisters

NASA Technical Reports Server (NTRS)

Darling, Douglas; Namkoong, David; Skarda, J. R. L.

1993-01-01

A scheme was developed to model the thermal hydrodynamic behavior of thermal energy storage salts. The model included buoyancy, surface tension, viscosity, phases change with density difference, and void growth and movement. The energy, momentum, and continuity equations were solved using a finite volume formulation. The momentum equation was divided into two pieces. The void growth and void movement are modeled between the two pieces of the momentum equations. Results showed this scheme was able to predict the behavior of thermal energy storage salts.

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).

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

Yang, Zhaoqing; Wang, Taiping

A three-dimensional coastal ocean model with a tidal turbine module was used in this paper to study the effects of tidal energy extraction on temperature and salinity stratification and density driven two-layer estuarine circulation. Numerical experiments with various turbine array configurations were carried out to investigate the changes in tidally mean temperature, salinity and velocity profiles in an idealized stratified estuary that connects to coastal water through a narrow tidal channel. The model was driven by tides, river inflow and sea surface heat flux. To represent the realistic size of commercial tidal farms, model simulations were conducted based on amore » small percentage of the total number of turbines that would generate the maximum extractable energy in the system. Model results indicated that extraction of tidal energy will increase the vertical mixing and decrease the stratification in the estuary. Extraction of tidal energy has stronger impact on the tidally-averaged salinity, temperature and velocity in the surface layer than the bottom. Energy extraction also weakens the two-layer estuarine circulation, especially during neap tides when tidal mixing the weakest and energy extraction is the smallest. Model results also show that energy generation can be much more efficient with higher hub height with relatively small changes in stratification and two-layer estuarine circulation.« less

Modeling Impact of Urbanization in US Cities Using Simple Biosphere Model SiB2

NASA Technical Reports Server (NTRS)

Zhang, Ping; Bounoua, Lahouari; Thome, Kurtis; Wolfe, Robert

2016-01-01

We combine Landsat- and the Moderate Resolution Imaging Spectroradiometer (MODIS)-based products, as well as climate drivers from Phase 2 of the North American Land Data Assimilation System (NLDAS-2) in a Simple Biosphere land surface model (SiB2) to assess the impact of urbanization in continental USA (excluding Alaska and Hawaii). More than 300 cities and their surrounding suburban and rural areas are defined in this study to characterize the impact of urbanization on surface climate including surface energy, carbon budget, and water balance. These analyses reveal an uneven impact of urbanization across the continent that should inform upon policy options for improving urban growth including heat mitigation and energy use, carbon sequestration and flood prevention.

An intercomparison study of TSM, SEBS, and SEBAL using high-resolution imagery and lysimetric data

USDA-ARS?s Scientific Manuscript database

Over the past three decades, numerous remote sensing based ET mapping algorithms were developed. These algorithms provided a robust, economical, and efficient tool for ET estimations at field and regional scales. The Two Source Model (TSM), Surface Energy Balance System (SEBS), and Surface Energy Ba...

A New Exploration of the Torsional Energy Surface of N-Pentane Using Molecular Modeling Software

ERIC Educational Resources Information Center

Galembeck, Sergio E.; Caramori, Giovanni F.; Romero, Jose Ricardo

2005-01-01

The torsional potential energy surface of a chemical compounds, the accessible conformations at a specified temperature and the transition states that connect these confirmations establishes many chemical properties such as dynamic behavior, reactivity and biological activity. A conformational search of n-pentane is presented using computational…

The response of surface mass and energy balance of a continental glacier to climate variability, western Qilian Mountains, China

NASA Astrophysics Data System (ADS)

Sun, Weijun; Qin, Xiang; Wang, Yetang; Chen, Jizu; Du, Wentao; Zhang, Tong; Huai, Baojuan

2017-08-01

To understand how a continental glacier responds to climate change, it is imperative to quantify the surface energy fluxes and identify factors controlling glacier mass balance using surface energy balance (SEB) model. Light absorbing impurities (LAIs) at the glacial surface can greatly decrease surface albedo and increase glacial melt. An automatic weather station was set up and generated a unique 6-year meteorological dataset for the ablation zone of Laohugou Glacier No. 12. Based on these data, the surface energy budget was calculated and an experiment on the glacial melt process was carried out. The effect of reduced albedo on glacial melting was analyzed. Owing to continuous accumulation of LAIs, the ablation zone had been darkening since 2010. The mean value of surface albedo in melt period (June through September) dropped from 0.52 to 0.43, and the minimum of daily mean value was as small as 0.1. From the records of 2010-2015, keeping the clean ice albedo fixed in the range of 0.3-0.4, LAIs caused an increase of +7.1 to +16 W m-2 of net shortwave radiation and an removal of 1101-2663 mm water equivalent. Calculation with the SEB model showed equivalent increases in glacial melt were obtained by increasing air temperature by 1.3 and 3.2 K, respectively.

Simulating the Cyclone Induced Turbulent Mixing in the Bay of Bengal using COAWST Model

NASA Astrophysics Data System (ADS)

Prakash, K. R.; Nigam, T.; Pant, V.

2017-12-01

Mixing in the upper oceanic layers (up to a few tens of meters from surface) is an important process to understand the evolution of sea surface properties. Enhanced mixing due to strong wind forcing at surface leads to deepening of mixed layer that affects the air-sea exchange of heat and momentum fluxes and modulates sea surface temperature (SST). In the present study, we used Coupled-Ocean-Atmosphere-Wave-Sediment Transport (COAWST) model to demonstrate and quantify the enhanced cyclone induced turbulent mixing in case of a severe cyclonic storm. The COAWST model was configured over the Bay of Bengal (BoB) and used to simulate the atmospheric and oceanic conditions prevailing during the tropical cyclone (TC) Phailin that occurred over the BoB during 10-15 October 2013. The model simulated cyclone track was validated with IMD best-track and model SST validated with daily AVHRR SST data. Validation shows that model simulated track & intensity, SST and salinity were in good agreement with observations and the cyclone induced cooling of the sea surface was well captured by the model. Model simulations show a considerable deepening (by 10-15 m) of the mixed layer and shoaling of thermocline during TC Phailin. The power spectrum analysis was performed on the zonal and meridional baroclinic current components, which shows strongest energy at 14 m depth. Model results were analyzed to investigate the non-uniform energy distribution in the water column from surface up to the thermocline depth. The rotary spectra analysis highlights the downward direction of turbulent mixing during the TC Phailin period. Model simulations were used to quantify and interpret the near-inertial mixing, which were generated by cyclone induced strong wind stress and the near-inertial energy. These near-inertial oscillations are responsible for the enhancement of the mixing operative in the strong post-monsoon (October-November) stratification in the BoB.

Molecular basis of crystal morphology-dependent adhesion behavior of mefenamic acid during tableting.

PubMed

Waknis, Vrushali; Chu, Elza; Schlam, Roxana; Sidorenko, Alexander; Badawy, Sherif; Yin, Shawn; Narang, Ajit S

2014-01-01

The molecular basis of crystal surface adhesion leading to sticking was investigated by exploring the correlation of crystal adhesion to oxidized iron coated atomic force microscope (AFM) tips and bulk powder sticking behavior during tableting of two morphologically different crystals of a model drug, mefenamic acid (MA), to differences in their surface functional group orientation and energy. MA was recrystallized into two morphologies (plates and needles) of the same crystalline form. Crystal adhesion to oxidized iron coated AFM tips and bulk powder sticking to tablet punches was assessed using a direct compression formulation. Surface functional group orientation and energies on crystal faces were modeled using Accelrys Material Studio software. Needle-shaped morphology showed higher sticking tendency than plates despite similar particle size. This correlated with higher crystal surface adhesion of needle-shaped morphology to oxidized iron coated AFM probe tips, and greater surface energy and exposure of polar functional groups. Higher surface exposure of polar functional groups correlates with higher tendency to stick to metal surfaces and AFM tips, indicating involvement of specific polar interactions in the adhesion behavior. In addition, an AFM method is identified to prospectively assess the risk of sticking during the early stages of drug development.

Evaluation of Modeling Schemes to Estimate Evapotranspiration and Root Zone Soil Water Content over Vineyard using a Scintillometer and Remotely Sensed Surface Energy Balance

NASA Astrophysics Data System (ADS)

Geli, H. M. E.; Gonzalez-Piqueras, J.; Isidro, C., Sr.

2016-12-01

Actual crop evapotranspiration (ETa) and root zone soil water content (SMC) are key operational variable to monitor water consumption and water stress condition for improve vineyard grapes productivity and quality. This analysis, evaluates the estimation of ETa and SMC based on two modeling approaches. The first approach is a hybrid model that couples a thermal-based two source energy balance (TSEB) model (Norman et al. 1995) and water balance model to estimate the two variable (Geli 2012). The second approach is based on Large Aperture Scintillometer (LAS)-based estimates of sensible heat flux. The LAS-based estimates of sensible heat fluxes were used to calculate latent heat flux as the residual of surface energy balance equation on hourly basis which was converted to daily ETa. The calculated ETa from the scintillometer was then couple with the water balance approach to provide updated ETa_LAS and SMC_LAS. Both estimates of ETa and SMC based on LAS (i.e. ETa_LAS and SMC_LAS) and TSEB (ETa_TSEB and SMC_TSEB) were compared with ground-based observation from eddy covariance and soil water content measurements at multiple depths. The study site is an irrigated vineyard located in Central Spain Primary with heterogeneous surface conditions in term of irrigation practices and the ground based observation over the vineyard were collected during the summer of 2007. Preliminary results of the inter-comparison of the two approaches suggests relatively good between both modeling approaches and ground-based observations with RMSE lower than 1.2 mm/day for ETa and lower than 20% for SMC. References Norman, J. M., Kustas, W. P., & Humes, K. S. (1995). A two-source approach for estimating soil and vegetation energy fluxes in observations of directional radiometric surface temperature. Agricultural and Forest Meteorology, 77, 263293. Geli, Hatim M. E. (2012). Modeling spatial surface energy fluxes of agricultural and riparian vegetation using remote sensing, Ph. D. dissertation, Department of Civil and Environmental Engineering, Utah State University.

Constraining the Surface Energy Balance of Snow in Complex Terrain

NASA Astrophysics Data System (ADS)

Lapo, Karl E.

Physically-based snow models form the basis of our understanding of current and future water and energy cycles, especially in mountainous terrain. These models are poorly constrained and widely diverge from each other, demonstrating a poor understanding of the surface energy balance. This research aims to improve our understanding of the surface energy balance in regions of complex terrain by improving our confidence in existing observations and improving our knowledge of remotely sensed irradiances (Chapter 1), critically analyzing the representation of boundary layer physics within land models (Chapter 2), and utilizing relatively novel observations to in the diagnoses of model performance (Chapter 3). This research has improved the understanding of the literal and metaphorical boundary between the atmosphere and land surface. Solar irradiances are difficult to observe in regions of complex terrain, as observations are subject to harsh conditions not found in other environments. Quality control methods were developed to handle these unique conditions. These quality control methods facilitated an analysis of estimated solar irradiances over mountainous environments. Errors in the estimated solar irradiance are caused by misrepresenting the effect of clouds over regions of topography and regularly exceed the range of observational uncertainty (up to 80Wm -2) in all regions examined. Uncertainty in the solar irradiance estimates were especially pronounced when averaging over high-elevation basins, with monthly differences between estimates up to 80Wm-2. These findings can inform the selection of a method for estimating the solar irradiance and suggest several avenues of future research for improving existing methods. Further research probed the relationship between the land surface and atmosphere as it pertains to the stable boundary layers that commonly form over snow-covered surfaces. Stable conditions are difficult to represent, especially for low wind speed values and coupled land-atmosphere models have difficulty representing these processes. We developed a new method analyzing turbulent fluxes at the land surface that relies on using the observed surface temperature, which we called the offline turbulence method. We used this method to test a number of stability schemes as they are implemented within land models. Stability schemes can cause small biases in the simulated sensible heat flux, but these are caused by compensating errors, as no single method was able to accurately reproduce the observed distribution of the sensible heat flux. We described how these turbulence schemes perform within different turbulence regimes, particularly noting the difficulty representing turbulence during conditions with faster wind speeds and the transition between weak and strong wind turbulence regimes. Heterogeneity in the horizontal distribution of surface temperature associated with different land surface types likely explains some of the missing physics within land models and is manifested as counter-gradient fluxes in observations. The coupling of land and atmospheric models needs further attention, as we highlight processes that are missing. Expanding on the utility of surface temperature, Ts, in model evaluations, we demonstrated the utility of using surface temperature in snow models evaluations. Ts is the diagnostic variable of the modeled surface energy balance within physically-based models and is an ideal supplement to traditional evaluation techniques. We demonstrated how modeling decisions affect Ts, specifically testing the impact of vertical layer structure, thermal conductivity, and stability corrections in addition to the effect of uncertainty in forcing data on simulated Ts. The internal modeling decisions had minimal impacts relative to uncertainty in the forcing data. Uncertainty in downwelling longwave was found to have the largest impact on simulated Ts. Using Ts, we demonstrated how various errors in the forcing data can be identified, noting that uncertainty in downwelling longwave and wind are the easiest to identify due to their effect on night time minimum Ts.

Interfacial thermodynamics of water and six other liquid solvents.

PubMed

Pascal, Tod A; Goddard, William A

2014-06-05

We examine the thermodynamics of the liquid-vapor interface by direct calculation of the surface entropy, enthalpy, and free energy from extensive molecular dynamics simulations using the two-phase thermodynamics (2PT) method. Results for water, acetonitrile, cyclohexane, dimethyl sulfoxide, hexanol, N-methyl acetamide, and toluene are presented. We validate our approach by predicting the interfacial surface tensions (IFT--excess surface free energy per unit area) in excellent agreement with the mechanical calculations using Kirkwood-Buff theory. Additionally, we evaluate the temperature dependence of the IFT of water as described by the TIP4P/2005, SPC/Ew, TIP3P, and mW classical water models. We find that the TIP4P/2005 and SPC/Ew water models do a reasonable job of describing the interfacial thermodynamics; however, the TIP3P and mW are quite poor. We find that the underprediction of the experimental IFT at 298 K by these water models results from understructured surface molecules whose binding energies are too weak. Finally, we performed depth profiles of the interfacial thermodynamics which revealed long tails that extend far into what would be considered bulk from standard Gibbs theory. In fact, we find a nonmonotonic interfacial free energy profile for water, a unique feature that could have important consequences for the absorption of ions and other small molecules.

COHESION OF AMORPHOUS SILICA SPHERES: TOWARD A BETTER UNDERSTANDING OF THE COAGULATION GROWTH OF SILICATE DUST AGGREGATES

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

Kimura, Hiroshi; Wada, Koji; Senshu, Hiroki

2015-10-10

Adhesion forces between submicrometer-sized silicate grains play a crucial role in the formation of silicate dust agglomerates, rocky planetesimals, and terrestrial planets. The surface energy of silicate dust particles is the key to their adhesion and rolling forces in a theoretical model based on contact mechanics. Here we revisit the cohesion of amorphous silica spheres by compiling available data on the surface energy for hydrophilic amorphous silica in various circumstances. It turned out that the surface energy for hydrophilic amorphous silica in a vacuum is a factor of 10 higher than previously assumed. Therefore, the previous theoretical models underestimated themore » critical velocity for the sticking of amorphous silica spheres, as well as the rolling friction forces between them. With the most plausible value of the surface energy for amorphous silica spheres, theoretical models based on the contact mechanics are in harmony with laboratory experiments. Consequently, we conclude that silicate grains with a radius of 0.1 μm could grow to planetesimals via coagulation in a protoplanetary disk. We argue that the coagulation growth of silicate grains in a molecular cloud is advanced either by organic mantles rather than icy mantles or, if there are no mantles, by nanometer-sized grain radius.« less

First-principles study of the surface properties of U-Mo system

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

Mei, Zhi-Gang; Liang, Linyun; Yacout, Abdellatif M.

U-Mo alloys are promising fuels for future high-performance research reactors with low enriched uranium. Surface properties, such as surface energy, are important inputs for mesoscale simulations (e.g., phase field method) of fission gas bubble behaviors in irradiated nuclear fuels. The lack of surface energies of U-Mo alloys prevents an accurate modeling of the morphology of gas bubbles and gas bubble-induced fuel swelling. To this end, we study the surface properties of U-Mo system, including bcc Mo, alpha-U, gamma-U, and gamma U-Mo alloys. All surfaces up to a maximum Miller index of three and two are calculated for cubic Mo andmore » gamma-U and non-cubic alpha-U, respectively. The equilibrium crystal shapes of bcc Mo, alpha-U and gamma-U are constructed using the calculated surface energies. The dominant surface orientations and the area fraction of each facet are determined from the constructed equilibrium crystal shape. The disordered gamma U-Mo alloys are simulated using the Special Quasirandom Structure method. The (1 1 0) and (1 0 0) surface energies of gamma U-7Mo and U-10Mo alloys are predicted to lie between those of gamma-U and bcc Mo, following a linear combination of the two constituents' surface energies. To better compare with future measurements of surface energies, the area fraction weighted surface energies of alpha-U, gamma-U and gamma U-7Mo and U-10Mo alloys are also predicted. (C) 2017 Published by Elsevier B.V.« less

Hidden complexity of free energy surfaces for peptide (protein) folding.

PubMed

Krivov, Sergei V; Karplus, Martin

2004-10-12

An understanding of the thermodynamics and kinetics of protein folding requires a knowledge of the free energy surface governing the motion of the polypeptide chain. Because of the many degrees of freedom involved, surfaces projected on only one or two progress variables are generally used in descriptions of the folding reaction. Such projections result in relatively smooth surfaces, but they could mask the complexity of the unprojected surface. Here we introduce an approach to determine the actual (unprojected) free energy surface and apply it to the second beta-hairpin of protein G, which has been used as a model system for protein folding. The surface is represented by a disconnectivity graph calculated from a long equilibrium folding-unfolding trajectory. The denatured state is found to have multiple low free energy basins. Nevertheless, the peptide shows exponential kinetics in folding to the native basin. Projected surfaces obtained from the present analysis have a simple form in agreement with other studies of the beta-hairpin. The hidden complexity found for the beta-hairpin surface suggests that the standard funnel picture of protein folding should be revisited.

Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics

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

Jackson, Bret, E-mail: jackson@chem.umass.edu; Nattino, Francesco; Kroes, Geert-Jan

The dissociative chemisorption of methane on metal surfaces is of great practical and fundamental importance. Not only is it the rate-limiting step in the steam reforming of natural gas, the reaction exhibits interesting mode-selective behavior and a strong dependence on the temperature of the metal. We present a quantum model for this reaction on Ni(100) and Ni(111) surfaces based on the reaction path Hamiltonian. The dissociative sticking probabilities computed using this model agree well with available experimental data with regard to variation with incident energy, substrate temperature, and the vibrational state of the incident molecule. We significantly expand the vibrationalmore » basis set relative to earlier studies, which allows reaction probabilities to be calculated for doubly excited initial vibrational states, though it does not lead to appreciable changes in the reaction probabilities for singly excited initial states. Sudden models used to treat the center of mass motion parallel to the surface are compared with results from ab initio molecular dynamics and found to be reasonable. Similar comparisons for molecular rotation suggest that our rotationally adiabatic model is incorrect, and that sudden behavior is closer to reality. Such a model is proposed and tested. A model for predicting mode-selective behavior is tested, with mixed results, though we find it is consistent with experimental studies of normal vs. total (kinetic) energy scaling. Models for energy transfer into lattice vibrations are also examined.« less

Evaluation of Surface Flux Parameterizations with Long-Term ARM Observations

DOE PAGES

Liu, Gang; Liu, Yangang; Endo, Satoshi

2013-02-01

Surface momentum, sensible heat, and latent heat fluxes are critical for atmospheric processes such as clouds and precipitation, and are parameterized in a variety of models ranging from cloud-resolving models to large-scale weather and climate models. However, direct evaluation of the parameterization schemes for these surface fluxes is rare due to limited observations. This study takes advantage of the long-term observations of surface fluxes collected at the Southern Great Plains site by the Department of Energy Atmospheric Radiation Measurement program to evaluate the six surface flux parameterization schemes commonly used in the Weather Research and Forecasting (WRF) model and threemore » U.S. general circulation models (GCMs). The unprecedented 7-yr-long measurements by the eddy correlation (EC) and energy balance Bowen ratio (EBBR) methods permit statistical evaluation of all six parameterizations under a variety of stability conditions, diurnal cycles, and seasonal variations. The statistical analyses show that the momentum flux parameterization agrees best with the EC observations, followed by latent heat flux, sensible heat flux, and evaporation ratio/Bowen ratio. The overall performance of the parameterizations depends on atmospheric stability, being best under neutral stratification and deteriorating toward both more stable and more unstable conditions. Further diagnostic analysis reveals that in addition to the parameterization schemes themselves, the discrepancies between observed and parameterized sensible and latent heat fluxes may stem from inadequate use of input variables such as surface temperature, moisture availability, and roughness length. The results demonstrate the need for improving the land surface models and measurements of surface properties, which would permit the evaluation of full land surface models.« less

Simulation of Surface Energy Fluxes and Snow Interception Using a Higher Order Closure Multi-Layer Soil-Vegetation-Atmospheric Model: The Effect of Canopy Shape and Structure

NASA Astrophysics Data System (ADS)

McGowan, L. E.; Dahlke, H. E.; Paw U, K. T.

2015-12-01

Snow cover is a critical driver of the Earth's surface energy budget, climate change, and water resources. Variations in snow cover not only affect the energy budget of the land surface but also represent a major water supply source. In California, US estimates of snow depth, extent, and melt in the Sierra Nevada are critical to estimating the amount of water available for both California agriculture and urban users. However, accurate estimates of snow cover and snow melt processes in forested area still remain a challenge. Canopy structure influences the vertical and spatiotemporal distribution of snow, and therefore ultimately determines the degree and extent by which snow alters both the surface energy balance and water availability in forested regions. In this study we use the Advanced Canopy-Atmosphere-Soil algorithm (ACASA), a multi-layer soil-vegetation-atmosphere numerical model, to simulate the effect of different snow-covered canopy structures on the energy budget, and temperature and other scalar profiles within different forest types in the Sierra Nevada, California. ACASA incorporates a higher order turbulence closure scheme which allows the detailed simulation of turbulent fluxes of heat and water vapor as well as the CO2 exchange of several layers within the canopy. As such ACASA can capture the counter gradient fluxes within canopies that may occur frequently, but are typically unaccounted for, in most snow hydrology models. Six different canopy types were modeled ranging from coniferous forests (e.g. most biomass near the ground) to top-heavy (e.g. most biomass near the top of the crown) deciduous forests to multi-layered forest canopies (e.g. mixture of young and mature trees). Preliminary results indicate that the canopy shape and structure associated with different canopy types fundamentally influence the vertical scalar profiles (including those of temperature, moisture, and wind speed) in the canopy and thus alter the interception and snow melt dynamics in forested land surfaces. The turbulent transport dynamics, including counter-gradient fluxes, and radiation features including land surface albedo, are discussed in the context of the snow energy balance.

Energy transmission through a double-wall curved stiffened panel using Green's theorem

NASA Astrophysics Data System (ADS)

Ghosh, Subha; Bhattacharya, Partha

2015-04-01

It is a common practice in aerospace and automobile industries to use double wall panels as fuselage skins or in window panels to improve acoustic insulation. However, the scientific community is yet to develop a reliable prediction method for a suitable vibro-acoustic model for sound transmission through a curved double-wall panel. In this quest, the present work tries to delve into the modeling of energy transmission through a double-wall curved panel. Subsequently the radiation of sound power into the free field from the curved panel in the low to mid frequency range is also studied. In the developed model to simulate a stiffened aircraft fuselage configuration, the outer wall is provided with longitudinal stiffeners. A modal expansion theory based on Green's theorem is implemented to model the energy transmission through an acoustically coupled double-wall curved panel. An elemental radiator approach is implemented to calculate the radiated energy from the curved surface in to the free field. The developed model is first validated with various numerical models available. It has been observed in the present study that the radius of curvature of the surface has a prominent effect on the behavior of radiated sound power into the free field. Effect of the thickness of the air gap between the two curved surfaces on the sound power radiation has also been noted.

Radiative energy transfer from MoS2 excitons to surface plasmons

NASA Astrophysics Data System (ADS)

Kang, Yimin; Li, Bowen; Fang, Zheyu

2017-12-01

In this work, we demonstrated the energy transfer process from few-layer MoS2 to gold dimer arrays via ultrafast pump-probe spectroscopy. With the overlap between the MoS2 exciton and the designed plasmon dipolar modes in the frequency domain, the exciton energy can be radiatively transferred to plasmonic structures, excited the localized surface plasmon resonance, and then enhanced the oscillation of coherent acoustic phonons. Power-dependent differential reflection signals and an analytical model based on the rate equation of exciton density were carried out to quantitatively study the energy transfer process. Our finding explores the energy flow between MoS2 excitons and surface plasmons, and can be contributed to the design of exciton-plasmon structures utilizing ultrathin materials.

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 Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations.

PubMed

Huang, Ming; Dissanayake, Thakshila; Kuechler, Erich; Radak, Brian K; Lee, Tai-Sung; Giese, Timothy J; York, Darrin M

2017-09-12

The computational efficiency of approximate quantum mechanical methods allows their use for the construction of multidimensional reaction free energy profiles. It has recently been demonstrated that quantum models based on the neglect of diatomic differential overlap (NNDO) approximation have difficulty modeling deoxyribose and ribose sugar ring puckers and thus limit their predictive value in the study of RNA and DNA systems. A method has been introduced in our previous work to improve the description of the sugar puckering conformational landscape that uses a multidimensional B-spline correction map (BMAP correction) for systems involving intrinsically coupled torsion angles. This method greatly improved the adiabatic potential energy surface profiles of DNA and RNA sugar rings relative to high-level ab initio methods even for highly problematic NDDO-based models. In the present work, a BMAP correction is developed, implemented, and tested in molecular dynamics simulations using the AM1/d-PhoT semiempirical Hamiltonian for biological phosphoryl transfer reactions. Results are presented for gas-phase adiabatic potential energy surfaces of RNA transesterification model reactions and condensed-phase QM/MM free energy surfaces for nonenzymatic and RNase A-catalyzed transesterification reactions. The results show that the BMAP correction is stable, efficient, and leads to improvement in both the potential energy and free energy profiles for the reactions studied, as compared with ab initio and experimental reference data. Exploration of the effect of the size of the quantum mechanical region indicates the best agreement with experimental reaction barriers occurs when the full CpA dinucleotide substrate is treated quantum mechanically with the sugar pucker correction.

Unique features of laterally aligned GeSi nanowires self-assembled on the vicinal Si (001) surface misoriented toward the [100] direction

NASA Astrophysics Data System (ADS)

Zhou, Tong; Vastola, Guglielmo; Zhang, Yong-Wei; Ren, Qijun; Fan, Yongliang; Zhong, Zhenyang

2015-03-01

We demonstrate laterally aligned and catalyst-free GeSi nanowires (NWs) via self-assembly of Ge on miscut Si (001) substrates toward the [100] direction by an angle θ (θ < 11°). The NWs are bordered by (001) and (105) facets, which are thermodynamically stable. By tuning the miscut angle θ, the NW height can be easily modulated with a nearly constant width. The thickness of the wetting layer beneath the NWs also shows a peculiar behavior with a minimum at around 6°. An analytical model, considering the variation of both the surface energy and the strain energy of the epilayer on vicinal surfaces with the miscut angle and layer thickness, shows good overall agreement with the experimental results. It discloses that both the surface energy and stain energy of the epilayer on vicinal surfaces can be considerably affected in the same trend by the surface steps. Our results not only shed new light on the growth mechanism during heteroepitaxial growth, but also pave a prominent way to fabricate and meanwhile modulate laterally aligned and dislocation-free NWs.We demonstrate laterally aligned and catalyst-free GeSi nanowires (NWs) via self-assembly of Ge on miscut Si (001) substrates toward the [100] direction by an angle θ (θ < 11°). The NWs are bordered by (001) and (105) facets, which are thermodynamically stable. By tuning the miscut angle θ, the NW height can be easily modulated with a nearly constant width. The thickness of the wetting layer beneath the NWs also shows a peculiar behavior with a minimum at around 6°. An analytical model, considering the variation of both the surface energy and the strain energy of the epilayer on vicinal surfaces with the miscut angle and layer thickness, shows good overall agreement with the experimental results. It discloses that both the surface energy and stain energy of the epilayer on vicinal surfaces can be considerably affected in the same trend by the surface steps. Our results not only shed new light on the growth mechanism during heteroepitaxial growth, but also pave a prominent way to fabricate and meanwhile modulate laterally aligned and dislocation-free NWs. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr07433e

Alloy Design Workbench-Surface Modeling Package Developed

NASA Technical Reports Server (NTRS)

Abel, Phillip B.; Noebe, Ronald D.; Bozzolo, Guillermo H.; Good, Brian S.; Daugherty, Elaine S.

2003-01-01

NASA Glenn Research Center's Computational Materials Group has integrated a graphical user interface with in-house-developed surface modeling capabilities, with the goal of using computationally efficient atomistic simulations to aid the development of advanced aerospace materials, through the modeling of alloy surfaces, surface alloys, and segregation. The software is also ideal for modeling nanomaterials, since surface and interfacial effects can dominate material behavior and properties at this level. Through the combination of an accurate atomistic surface modeling methodology and an efficient computational engine, it is now possible to directly model these types of surface phenomenon and metallic nanostructures without a supercomputer. Fulfilling a High Operating Temperature Propulsion Components (HOTPC) project level-I milestone, a graphical user interface was created for a suite of quantum approximate atomistic materials modeling Fortran programs developed at Glenn. The resulting "Alloy Design Workbench-Surface Modeling Package" (ADW-SMP) is the combination of proven quantum approximate Bozzolo-Ferrante-Smith (BFS) algorithms (refs. 1 and 2) with a productivity-enhancing graphical front end. Written in the portable, platform independent Java programming language, the graphical user interface calls on extensively tested Fortran programs running in the background for the detailed computational tasks. Designed to run on desktop computers, the package has been deployed on PC, Mac, and SGI computer systems. The graphical user interface integrates two modes of computational materials exploration. One mode uses Monte Carlo simulations to determine lowest energy equilibrium configurations. The second approach is an interactive "what if" comparison of atomic configuration energies, designed to provide real-time insight into the underlying drivers of alloying processes.

Fluorescence quenching near small metal nanoparticles.

PubMed

Pustovit, V N; Shahbazyan, T V

2012-05-28

We develop a microscopic model for fluorescence of a molecule (or semiconductor quantum dot) near a small metal nanoparticle. When a molecule is situated close to metal surface, its fluorescence is quenched due to energy transfer to the metal. We perform quantum-mechanical calculations of energy transfer rates for nanometer-sized Au nanoparticles and find that nonlocal and quantum-size effects significantly enhance dissipation in metal as compared to those predicted by semiclassical electromagnetic models. However, the dependence of transfer rates on molecule's distance to metal nanoparticle surface, d, is significantly weaker than the d(-4) behavior for flat metal surface with a sharp boundary predicted by previous calculations within random phase approximation.

Optimization of Modeled Land-Atmosphere Exchanges of Water and Energy in an Isotopically-Enabled Land Surface Model by Bayesian Parameter Calibration

NASA Astrophysics Data System (ADS)

Wong, T. E.; Noone, D. C.; Kleiber, W.

2014-12-01

The single largest uncertainty in climate model energy balance is the surface latent heating over tropical land. Furthermore, the partitioning of the total latent heat flux into contributions from surface evaporation and plant transpiration is of great importance, but notoriously poorly constrained. Resolving these issues will require better exploiting information which lies at the interface between observations and advanced modeling tools, both of which are imperfect. There are remarkably few observations which can constrain these fluxes, placing strict requirements on developing statistical methods to maximize the use of limited information to best improve models. Previous work has demonstrated the power of incorporating stable water isotopes into land surface models for further constraining ecosystem processes. We present results from a stable water isotopically-enabled land surface model (iCLM4), including model experiments partitioning the latent heat flux into contributions from plant transpiration and surface evaporation. It is shown that the partitioning results are sensitive to the parameterization of kinetic fractionation used. We discuss and demonstrate an approach to calibrating select model parameters to observational data in a Bayesian estimation framework, requiring Markov Chain Monte Carlo sampling of the posterior distribution, which is shown to constrain uncertain parameters as well as inform relevant values for operational use. Finally, we discuss the application of the estimation scheme to iCLM4, including entropy as a measure of information content and specific challenges which arise in calibration models with a large number of parameters.

Photoelectric dust levitation around airless bodies revised using realistic photoelectron velocity distributions

NASA Astrophysics Data System (ADS)

Senshu, H.; Kimura, H.; Yamamoto, T.; Wada, K.; Kobayashi, M.; Namiki, N.; Matsui, T.

2015-10-01

The velocity distribution function of photoelectrons from a surface exposed to solar UV radiation is fundamental to the electrostatic status of the surface. There is one and only one laboratory measurement of photoelectron emission from astronomically relevant material, but the energy distribution function was measured only in the emission angle from the normal to the surface of 0 to about π / 4. Therefore, the measured distribution is not directly usable to estimate the vertical structure of a photoelectric sheath above the surface. In this study, we develop a new analytical method to calculate an angle-resolved velocity distribution function of photoelectrons from the laboratory measurement data. We find that the photoelectric current and yield for lunar surface fines measured in a laboratory have been underestimated by a factor of two. We apply our new energy distribution function of photoelectrons to model the formation of photoelectric sheath above the surface of asteroid 433 Eros. Our model shows that a 0.1 μm-radius dust grain can librate above the surface of asteroid 433 Eros regardless of its launching velocity. In addition, a 0.5 μm grain can hover over the surface if the grain was launched at a velocity slower than 0.4 m/s, which is a more stringent condition for levitation than previous studies. However, a lack of high-energy data on the photoelectron energy distribution above 6 eV prevents us from firmly placing a constraint on the levitation condition.

First-principles atomistic Wulff constructions for an equilibrium rutile TiO2 shape modeling

NASA Astrophysics Data System (ADS)

Jiang, Fengzhou; Yang, Lei; Zhou, Dali; He, Gang; Zhou, Jiabei; Wang, Fanhou; Chen, Zhi-Gang

2018-04-01

Identifying the exposed surfaces of rutile TiO2 crystal is crucial for its industry application and surface engineering. In this study, the shape of the rutile TiO2 was constructed by applying equilibrium thermodynamics of TiO2 crystals via first-principles density functional theory (DFT) and Wulff principles. From the DFT calculations, the surface energies of six low-index stoichiometric facets of TiO2 are determined after the calibrations of crystal structure. And then, combined surface energy calculations and Wulff principles, a geometric model of equilibrium rutile TiO2 is built up, which is coherent with the typical morphology of fully-developed equilibrium TiO2 crystal. This study provides fundamental theoretical guidance for the surface analysis and surface modification of the rutile TiO2-based materials from experimental research to industry manufacturing.

Surface Energy Exchanges during Pre-monsoon Thunderstorm Activity over a Tropical Station Kharagpur

NASA Astrophysics Data System (ADS)

Tyagi, Bhishma; Satyanarayana, A. N. V.; Rajvanshi, R. K.; Mandal, M.

2014-07-01

In the present study an attempt has been made to understand the variation of surface energy fluxes such as net radiation, sensible, latent and soil heat during different epochs of thunderstorm activity at Kharagpur. The study also focuses in delineating the difference in the surface energy budget from the days of thunderstorm activity to fair weather days in the pre-monsoon months (April and May) which is locally known as thunderstorm season. For this purpose, experimental data obtained from the Severe Thunderstorms- Observations and Regional Modeling (STORM) programme during pre-monsoon months of 2007, 2009 and 2010 at Kharagpur (22°30'N, 87°20'E), West Bengal, India are used. The present study reveals quick response, in the order of a few days, in the variations of transport of energy fluxes at soil-atmosphere interface to the upper atmosphere vis-à-vis to the occurrence of thunderstorm activity. Rise of surface sensible heat flux to the level of surface latent heat flux a day or two before the occurrence of a thunderstorm has been identified as a precursor signal for the thunderstorm occurrence over Kharagpur. Distinguishable differences are found in the partitioning of the surface energy fluxes to that of net radiation between thunderstorm and non-thunderstorm days. The present study reveals more Bowen's ratio during thunderstorm days to that of nonthunderstorm days. These results are useful in validating mesoscale model simulations of thunderstorm activity.

Energy Minimization of Molecular Features Observed on the (110) Face of Lysozyme Crystals

NASA Technical Reports Server (NTRS)

Perozzo, Mary A.; Konnert, John H.; Li, Huayu; Nadarajah, Arunan; Pusey, Marc

1999-01-01

Molecular dynamics and energy minimization have been carried out using the program XPLOR to check the plausibility of a model lysozyme crystal surface. The molecular features of the (110) face of lysozyme were observed using atomic force microscopy (AFM). A model of the crystal surface was constructed using the PDB file 193L, and was used to simulate an AFM image. Molecule translations, van der Waals radii, and assumed AFM tip shape were adjusted to maximize the correlation coefficient between the experimental and simulated images. The highest degree of 0 correlation (0.92) was obtained with the molecules displaced over 6 A from their positions within the bulk of the crystal. The quality of this starting model, the extent of energy minimization, and the correlation coefficient between the final model and the experimental data will be discussed.

Surface excitations in electron spectroscopy. Part I: dielectric formalism and Monte Carlo algorithm

PubMed Central

Salvat-Pujol, F; Werner, W S M

2013-01-01

The theory describing energy losses of charged non-relativistic projectiles crossing a planar interface is derived on the basis of the Maxwell equations, outlining the physical assumptions of the model in great detail. The employed approach is very general in that various common models for surface excitations (such as the specular reflection model) can be obtained by an appropriate choice of parameter values. The dynamics of charged projectiles near surfaces is examined by calculations of the induced surface charge and the depth- and direction-dependent differential inelastic inverse mean free path (DIIMFP) and stopping power. The effect of several simplifications frequently encountered in the literature is investigated: differences of up to 100% are found in heights, widths, and positions of peaks in the DIIMFP. The presented model is implemented in a Monte Carlo algorithm for the simulation of the electron transport relevant for surface electron spectroscopy. Simulated reflection electron energy loss spectra are in good agreement with experiment on an absolute scale. Copyright © 2012 John Wiley & Sons, Ltd. PMID:23794766

Estimation of the Relationship Between Remotely Sensed Anthropogenic Heat Discharge and Building Energy Use

NASA Technical Reports Server (NTRS)

Zhou, Yuyu; Weng, Qihao; Gurney, Kevin R.; Shuai, Yanmin; Hu, Xuefei

2012-01-01

This paper examined the relationship between remotely sensed anthropogenic heat discharge and energy use from residential and commercial buildings across multiple scales in the city of Indianapolis, Indiana, USA. The anthropogenic heat discharge was estimated with a remote sensing-based surface energy balance model, which was parameterized using land cover, land surface temperature, albedo, and meteorological data. The building energy use was estimated using a GIS-based building energy simulation model in conjunction with Department of Energy/Energy Information Administration survey data, the Assessor's parcel data, GIS floor areas data, and remote sensing-derived building height data. The spatial patterns of anthropogenic heat discharge and energy use from residential and commercial buildings were analyzed and compared. Quantitative relationships were evaluated across multiple scales from pixel aggregation to census block. The results indicate that anthropogenic heat discharge is consistent with building energy use in terms of the spatial pattern, and that building energy use accounts for a significant fraction of anthropogenic heat discharge. The research also implies that the relationship between anthropogenic heat discharge and building energy use is scale-dependent. The simultaneous estimation of anthropogenic heat discharge and building energy use via two independent methods improves the understanding of the surface energy balance in an urban landscape. The anthropogenic heat discharge derived from remote sensing and meteorological data may be able to serve as a spatial distribution proxy for spatially-resolved building energy use, and even for fossil-fuel CO2 emissions if additional factors are considered.

Nuclear surface diffuseness revealed in nucleon-nucleus diffraction

NASA Astrophysics Data System (ADS)

Hatakeyama, S.; Horiuchi, W.; Kohama, A.

2018-05-01

The nuclear surface provides useful information on nuclear radius, nuclear structure, as well as properties of nuclear matter. We discuss the relationship between the nuclear surface diffuseness and elastic scattering differential cross section at the first diffraction peak of high-energy nucleon-nucleus scattering as an efficient tool in order to extract the nuclear surface information from limited experimental data involving short-lived unstable nuclei. The high-energy reaction is described by a reliable microscopic reaction theory, the Glauber model. Extending the idea of the black sphere model, we find one-to-one correspondence between the nuclear bulk structure information and proton-nucleus elastic scattering diffraction peak. This implies that we can extract both the nuclear radius and diffuseness simultaneously, using the position of the first diffraction peak and its magnitude of the elastic scattering differential cross section. We confirm the reliability of this approach by using realistic density distributions obtained by a mean-field model.

Spatiotemporal variability in surface energy balance across tundra, snow and ice in Greenland.

PubMed

Lund, Magnus; Stiegler, Christian; Abermann, Jakob; Citterio, Michele; Hansen, Birger U; van As, Dirk

2017-02-01

The surface energy balance (SEB) is essential for understanding the coupled cryosphere-atmosphere system in the Arctic. In this study, we investigate the spatiotemporal variability in SEB across tundra, snow and ice. During the snow-free period, the main energy sink for ice sites is surface melt. For tundra, energy is used for sensible and latent heat flux and soil heat flux leading to permafrost thaw. Longer snow-free period increases melting of the Greenland Ice Sheet and glaciers and may promote tundra permafrost thaw. During winter, clouds have a warming effect across surface types whereas during summer clouds have a cooling effect over tundra and a warming effect over ice, reflecting the spatial variation in albedo. The complex interactions between factors affecting SEB across surface types remain a challenge for understanding current and future conditions. Extended monitoring activities coupled with modelling efforts are essential for assessing the impact of warming in the Arctic.

A model of the ground surface temperature for micrometeorological analysis

NASA Astrophysics Data System (ADS)

Leaf, Julian S.; Erell, Evyatar

2017-07-01

Micrometeorological models at various scales require ground surface temperature, which may not always be measured in sufficient spatial or temporal detail. There is thus a need for a model that can calculate the surface temperature using only widely available weather data, thermal properties of the ground, and surface properties. The vegetated/permeable surface energy balance (VP-SEB) model introduced here requires no a priori knowledge of soil temperature or moisture at any depth. It combines a two-layer characterization of the soil column following the heat conservation law with a sinusoidal function to estimate deep soil temperature, and a simplified procedure for calculating moisture content. A physically based solution is used for each of the energy balance components allowing VP-SEB to be highly portable. VP-SEB was tested using field data measuring bare loess desert soil in dry weather and following rain events. Modeled hourly surface temperature correlated well with the measured data (r 2 = 0.95 for a whole year), with a root-mean-square error of 2.77 K. The model was used to generate input for a pedestrian thermal comfort study using the Index of Thermal Stress (ITS). The simulation shows that the thermal stress on a pedestrian standing in the sun on a fully paved surface, which may be over 500 W on a warm summer day, may be as much as 100 W lower on a grass surface exposed to the same meteorological conditions.

Modeling of hydrogen evolution reaction on the surface of GaInP2

NASA Astrophysics Data System (ADS)

Choi, Woon Ih; Wood, Brandon; Schwegler, Eric; Ogitsu, Tadashi

2012-02-01

GaInP2 is promising candidate material for hydrogen production using sunlight. It reduces solvated proton into hydrogen molecule using light-induced excited electrons in the photoelectrochemical cell. However, it is challenging to model hydrogen evolution reaction (HER) using first-principles molecular dynamics. Instead, we use Anderson-Newns model and generalized solvent coordinate in Marcus-Hush theory to describe adiabatic free energy surface of HER. Model parameters are fitted from the DFT calculations. We model Volmer-Heyrovsky reaction path on the surfaces of CuPt phase of GaInP2. We also discuss effects of surface oxide and catalyst atoms that exist on top of bare surfaces in experimental circumstances.

Climate modeling. [for use in understanding earth's radiation budget

NASA Technical Reports Server (NTRS)

1978-01-01

The requirements for radiation measurements suitable for the understanding, improvement, and verification of models used in performing climate research are considered. Both zonal energy balance models and three dimensional general circulation models are considered, and certain problems are identified as common to all models. Areas of emphasis include regional energy balance observations, spectral band observations, cloud-radiation interaction, and the radiative properties of the earth's surface.

The bulk, surface and corner free energies of the square lattice Ising model

NASA Astrophysics Data System (ADS)

Baxter, R. J.

2017-01-01

We use Kaufman’s spinor method to calculate the bulk, surface and corner free energies {f}{{b}},{f}{{s}},{f}{{s}}\\prime ,{f}{{c}} of the anisotropic square lattice zero-field Ising model for the ordered ferromagnetic case. For {f}{{b}},{f}{{s}},{f}{{s}}\\prime our results of course agree with the early work of Onsager, McCoy and Wu. We also find agreement with the conjectures made by Vernier and Jacobsen (VJ) for the isotropic case. We note that the corner free energy f c depends only on the elliptic modulus k that enters the working, and not on the argument v, which means that VJ’s conjecture applies for the full anisotropic model. The only aspect of this paper that is new is the actual derivation of f c, but by reporting all four free energies together we can see interesting structures linking them.

A model for sputtering from solid surfaces bombarded by energetic clusters

NASA Astrophysics Data System (ADS)

Benguerba, Messaoud

2018-04-01

A model is developed to explain and predict the sputtering from solid surfaces bombarded by energetic clusters, on the basis of shock wave generated at the impact of cluster. Under the shock compression the temperature increases causing the vaporization of material that requires an internal energy behind the shock, at least, of about twice the cohesive energy of target. The sputtering is treated as a gas of vaporized particles from a hemispherical volume behind the shock front. The sputter yield per cluster atoms is given as a universal function depending on the ratio of target to cluster atomic density and the ratio of cluster velocity to the velocity calculated on the basis of an internal energy equals about twice cohesive energy. The predictions of the model for self sputter yield of copper, gold, tungsten and of silver bombarded by C60 clusters agree well, with the corresponding data simulated by molecular dynamics.

A Thermal-based Two-Source Energy Balance Model for Estimating Evapotranspiration over Complex Canopies

USDA-ARS?s Scientific Manuscript database

Land surface temperature (LST) provides valuable information for quantifying root-zone water availability, evapotranspiration (ET) and crop condition as well as providing useful information for constraining prognostic land surface models. This presentation describes a robust but relatively simple LS...

Essential slow degrees of freedom in protein-surface simulations: A metadynamics investigation.

PubMed

Prakash, Arushi; Sprenger, K G; Pfaendtner, Jim

2018-03-29

Many proteins exhibit strong binding affinities to surfaces, with binding energies much greater than thermal fluctuations. When modelling these protein-surface systems with classical molecular dynamics (MD) simulations, the large forces that exist at the protein/surface interface generally confine the system to a single free energy minimum. Exploring the full conformational space of the protein, especially finding other stable structures, becomes prohibitively expensive. Coupling MD simulations with metadynamics (enhanced sampling) has fast become a common method for sampling the adsorption of such proteins. In this paper, we compare three different flavors of metadynamics, specifically well-tempered, parallel-bias, and parallel-tempering in the well-tempered ensemble, to exhaustively sample the conformational surface-binding landscape of model peptide GGKGG. We investigate the effect of mobile ions and ion charge, as well as the choice of collective variable (CV), on the binding free energy of the peptide. We make the case for explicitly biasing ions to sample the true binding free energy of biomolecules when the ion concentration is high and the binding free energies of the solute and ions are similar. We also make the case for choosing CVs that apply bias to all atoms of the solute to speed up calculations and obtain the maximum possible amount of information about the system. Copyright © 2017 Elsevier Inc. All rights reserved.

CAUSES: On the Role of Surface Energy Budget Errors to the Warm Surface Air Temperature Error Over the Central United States

DOE PAGES

Ma, H. -Y.; Klein, S. A.; Xie, S.; ...

2018-02-27

Many weather forecast and climate models simulate warm surface air temperature (T 2m) biases over midlatitude continents during the summertime, especially over the Great Plains. We present here one of a series of papers from a multimodel intercomparison project (CAUSES: Cloud Above the United States and Errors at the Surface), which aims to evaluate the role of cloud, radiation, and precipitation biases in contributing to the T 2m bias using a short-term hindcast approach during the spring and summer of 2011. Observations are mainly from the Atmospheric Radiation Measurement Southern Great Plains sites. The present study examines the contributions ofmore » surface energy budget errors. All participating models simulate too much net shortwave and longwave fluxes at the surface but with no consistent mean bias sign in turbulent fluxes over the Central United States and Southern Great Plains. Nevertheless, biases in the net shortwave and downward longwave fluxes as well as surface evaporative fraction (EF) are contributors to T 2m bias. Radiation biases are largely affected by cloud simulations, while EF bias is largely affected by soil moisture modulated by seasonal accumulated precipitation and evaporation. An approximate equation based upon the surface energy budget is derived to further quantify the magnitudes of radiation and EF contributions to T 2m bias. Our analysis ascribes that a large EF underestimate is the dominant source of error in all models with a large positive temperature bias, whereas an EF overestimate compensates for an excess of absorbed shortwave radiation in nearly all the models with the smallest temperature bias.« less

CAUSES: On the Role of Surface Energy Budget Errors to the Warm Surface Air Temperature Error Over the Central United States

NASA Astrophysics Data System (ADS)

Ma, H.-Y.; Klein, S. A.; Xie, S.; Zhang, C.; Tang, S.; Tang, Q.; Morcrette, C. J.; Van Weverberg, K.; Petch, J.; Ahlgrimm, M.; Berg, L. K.; Cheruy, F.; Cole, J.; Forbes, R.; Gustafson, W. I.; Huang, M.; Liu, Y.; Merryfield, W.; Qian, Y.; Roehrig, R.; Wang, Y.-C.

2018-03-01

Many weather forecast and climate models simulate warm surface air temperature (T2m) biases over midlatitude continents during the summertime, especially over the Great Plains. We present here one of a series of papers from a multimodel intercomparison project (CAUSES: Cloud Above the United States and Errors at the Surface), which aims to evaluate the role of cloud, radiation, and precipitation biases in contributing to the T2m bias using a short-term hindcast approach during the spring and summer of 2011. Observations are mainly from the Atmospheric Radiation Measurement Southern Great Plains sites. The present study examines the contributions of surface energy budget errors. All participating models simulate too much net shortwave and longwave fluxes at the surface but with no consistent mean bias sign in turbulent fluxes over the Central United States and Southern Great Plains. Nevertheless, biases in the net shortwave and downward longwave fluxes as well as surface evaporative fraction (EF) are contributors to T2m bias. Radiation biases are largely affected by cloud simulations, while EF bias is largely affected by soil moisture modulated by seasonal accumulated precipitation and evaporation. An approximate equation based upon the surface energy budget is derived to further quantify the magnitudes of radiation and EF contributions to T2m bias. Our analysis ascribes that a large EF underestimate is the dominant source of error in all models with a large positive temperature bias, whereas an EF overestimate compensates for an excess of absorbed shortwave radiation in nearly all the models with the smallest temperature bias.

CAUSES: On the Role of Surface Energy Budget Errors to the Warm Surface Air Temperature Error Over the Central United States

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

Ma, H. -Y.; Klein, S. A.; Xie, S.

Many weather forecast and climate models simulate warm surface air temperature (T 2m) biases over midlatitude continents during the summertime, especially over the Great Plains. We present here one of a series of papers from a multimodel intercomparison project (CAUSES: Cloud Above the United States and Errors at the Surface), which aims to evaluate the role of cloud, radiation, and precipitation biases in contributing to the T 2m bias using a short-term hindcast approach during the spring and summer of 2011. Observations are mainly from the Atmospheric Radiation Measurement Southern Great Plains sites. The present study examines the contributions ofmore » surface energy budget errors. All participating models simulate too much net shortwave and longwave fluxes at the surface but with no consistent mean bias sign in turbulent fluxes over the Central United States and Southern Great Plains. Nevertheless, biases in the net shortwave and downward longwave fluxes as well as surface evaporative fraction (EF) are contributors to T 2m bias. Radiation biases are largely affected by cloud simulations, while EF bias is largely affected by soil moisture modulated by seasonal accumulated precipitation and evaporation. An approximate equation based upon the surface energy budget is derived to further quantify the magnitudes of radiation and EF contributions to T 2m bias. Our analysis ascribes that a large EF underestimate is the dominant source of error in all models with a large positive temperature bias, whereas an EF overestimate compensates for an excess of absorbed shortwave radiation in nearly all the models with the smallest temperature bias.« less

A periodic DFT study of ammonia adsorption on the V2O5 (001), V2O5 (010) and V2O5 (100) surfaces: Lewis versus Brönsted acid sites

NASA Astrophysics Data System (ADS)

Yao, Huichao; Chen, Yu; Wei, Yuechang; Zhao, Zhen; Liu, Zhichang; Xu, Chunming

2012-11-01

The adsorption of ammonia at Brönsted and Lewis acid sites on three low-index (001), (010) and (100) surfaces of V2O5 catalyst was investigated using density functional theory (DFT) method. Three levels of surface relaxation periodic models including top single layer relaxation (S-model), moderately deeper relaxation (M-model) and full relaxation model (F-model) were applied to examine the effect of the surface relaxation on the binding structures and adsorption energies. The results of calculations showed that on the saturated basal plane V2O5 (001), ammonia adsorption at the Brönsted acid sites (VOH) is energetically more favorable. On unsaturated (010) and (100) surfaces, ammonia is adsorbed strongly on both Brönsted (VOH) and Lewis acid sites (V). Surface relaxations have no influence on ammonia adsorption on saturated (001) surface, while a strong dependence on the relaxation models is observed for NH3-adsorption energies on (010) and (100) surfaces, especially at the Lewis acid sites of both side planes. When complete relaxation considered (F-model), ammonia adsorption on the Lewis acid sites (V) dominates for side planes (010) and (100). In the presence of VOH as neighbor, the ammonia adsorption at V sites is however weakened significantly due to steric hindrance. Hydrogen bonds may play a role, although not determining one, in the respect of the adsorption of ammonia on (010) and (100) surfaces. Moderate relaxation and full relaxation are absolutely necessary for the description of both H and NH3 adsorption on unsaturated (100) and (010) surfaces, respectively.

A sensitivity analysis of a surface energy balance model to LAI (Leaf Area Index)

NASA Astrophysics Data System (ADS)

Maltese, A.; Cannarozzo, M.; Capodici, F.; La Loggia, G.; Santangelo, T.

2008-10-01

The LAI is a key parameter in hydrological processes, especially in the physically based distribution models. It is a critical ecosystem attribute since physiological processes such as photosynthesis, transpiration and evaporation depend on it. The diffusion of water vapor, momentum, heat and light through the canopy is regulated by the distribution and density of the leaves, branches, twigs and stems. The LAI influences the sensible heat flux H in the surface energy balance single source models through the calculation of the roughness length and of the displacement height. The aerodynamic resistance between the soil and within-canopy source height is a function of the LAI through the roughness length. This research carried out a sensitivity analysis of some of the most important parameters of surface energy balance models to the LAI time variation, in order to take into account the effects of the LAI variation with the phenological period. Finally empirical retrieved relationships between field spectroradiometric data and the field LAI measured via a light-sensitive instrument are presented for a cereal field.

Characterizing energy budget variability at a Sahelian site: a test of NWP model behaviour

NASA Astrophysics Data System (ADS)

Mackie, Anna; Palmer, Paul I.; Brindley, Helen

2017-12-01

We use observations of surface and top-of-the-atmosphere (TOA) broadband radiation fluxes determined from the Atmospheric Radiation Measurement programme mobile facility, the Geostationary Earth Radiation Budget (GERB) and Spinning Enhanced Visible and Infrared Imager (SEVIRI) instruments and a range of meteorological variables at a site in the Sahel to test the ability of the ECMWF Integrated Forecasting System cycle 43r1 to describe energy budget variability. The model has daily average biases of -12 and 18 W m-2 for outgoing longwave and reflected shortwave TOA radiation fluxes, respectively. At the surface, the daily average bias is 12(13) W m-2 for the longwave downwelling (upwelling) radiation flux and -21(-13) W m-2 for the shortwave downwelling (upwelling) radiation flux. Using multivariate linear models of observation-model differences, we attribute radiation flux discrepancies to physical processes, and link surface and TOA fluxes. We find that model biases in surface radiation fluxes are mainly due to a low bias in ice water path (IWP), poor description of surface albedo and model-observation differences in surface temperature. We also attribute observed discrepancies in the radiation fluxes, particularly during the dry season, to the misrepresentation of aerosol fields in the model from use of a climatology instead of a dynamic approach. At the TOA, the low IWP impacts the amount of reflected shortwave radiation while biases in outgoing longwave radiation are additionally coupled to discrepancies in the surface upwelling longwave flux and atmospheric humidity.

Dimension Reduction for the Landau-de Gennes Model in Planar Nematic Thin Films

NASA Astrophysics Data System (ADS)

Golovaty, Dmitry; Montero, José Alberto; Sternberg, Peter

2015-12-01

We use the method of Γ -convergence to study the behavior of the Landau-de Gennes model for a nematic liquid crystalline film in the limit of vanishing thickness. In this asymptotic regime, surface energy plays a greater role, and we take particular care in understanding its influence on the structure of the minimizers of the derived two-dimensional energy. We assume general weak anchoring conditions on the top and the bottom surfaces of the film and the strong Dirichlet boundary conditions on the lateral boundary of the film. The constants in the weak anchoring conditions are chosen so as to enforce that a surface-energy-minimizing nematic Q-tensor has the normal to the film as one of its eigenvectors. We establish a general convergence result and then discuss the limiting problem in several parameter regimes.

Dynamic slip of polydisperse linear polymers using partitioned plate

NASA Astrophysics Data System (ADS)

Ebrahimi, Marzieh; Konaganti, Vinod Kumar; Hatzikiriakos, Savvas G.

2018-03-01

The slip velocity of an industrial grade high molecular weight high-density polyethylene (HDPE) is studied in steady and dynamic shear experiments using a stress/strain controlled rotational rheometer equipped with a parallel partitioned plate geometry. Moreover, fluoroalkyl silane-based coating is used to understand the effect of surface energy on slip in steady and dynamic conditions. The multimode integral Kaye-Bernstein-Kearsley-Zapas constitutive model is applied to predict the transient shear response of the HDPE melt obtained from rotational rheometer. It is found that a dynamic slip model with a slip relaxation time is needed to adequately predict the experimental data at large shear deformations. Comparison of the results before and after coating shows that the slip velocity is largely affected by surface energy. Decreasing surface energy by coating increases slip velocity and decreases the slip relaxation time.

Saddle point localization of molecular wavefunctions.

PubMed

Mellau, Georg Ch; Kyuberis, Alexandra A; Polyansky, Oleg L; Zobov, Nikolai; Field, Robert W

2016-09-15

The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two minima is encoded in the eigenstates of the model quartic potential and in the energy levels of the [H, C, N] potential energy surface. We model the spacing of the eigenenergies with the energy dependent classical oscillation frequency decreasing to zero at the saddle point. The eigenstates with the smallest spacing are localized at the saddle point. The analysis of the HCN ↔ HNC isomerization states shows that the eigenstates with small energy spacing relative to the effective (v1, v3, ℓ) bending potentials are highly localized in the bending coordinate at the transition state. These spectroscopically detectable states represent a chemical marker of the transition state in the eigenenergy spectrum. The method developed here provides a basis for modeling characteristic patterns in the eigenenergy spectrum of bound states.

Classical theory of atom-surface scattering: The rainbow effect

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador; Pollak, Eli

The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the "washboard model" in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.

LCGTO-Xα model cluster study for the chemisorption of CO on twofold sites of Ni surfaces

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

The cluster Ni 2CO is studied as a simplified model for the chemisorption of CO on twofold bridging sites of transition metal surfaces. Using the LCGTO-Xα method we have calculated the potential energy surface for the totally symmetric stretching motion keeping the Ni-Ni distance fixed at the bulk value. The minimum energy is found at a Ni-C distance of 1.72 Å and a C-O bond length of 1.19 Å. The vibrational frequency for the CO bond (1850 cm -1) shows reasonable agreement with EELS data (1810, 1870 cm -1), whereas the (Ni 2)-C frequency of 495 cm -1 is remarkably higher than the experimental values (380, 400 cm -1) indicating an overestimation of the chemisorption bond strength in this simple cluster model. The bonding between CO and Ni is analyzed using orbital correlations, ionization energies and Mulliken population analysis. Important bonding contributions from π backdonation are identified while the a 1 orbital manifold exhibits strong antibonding effects.

LCGTO-Xα model cluster study for the chemisorption of CO on twofold sites of Ni surfaces

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

1985-11-01

The cluster Ni 2CO is studied as a simplified model for the chemisorption of CO on twofold bridging sites of transition metal surfaces. Using the LCGTO-Xα method we have calculated the potential energy surface for the totally symmetric stretching motion keeping the NiNi distance fixed at the bulk value. The minimum energy is found at a NiC distance of 1.72 Å and a CO bond length of 1.19 Å. The vibrational frequency for the CO bond (1850 cm -1) shows reasonable agreement with EELS data (1810, 1870 cm -1), whereas the (Ni 2)C frequency of 495 cm -1 is remarkably higher than the experimental values (380, 400 cm -1) indicating an overestimation of the chemisorption bond strength in this simple cluster model. The bonding between CO and Ni is analyzed using orbital correlations, ionization energies and Mulliken population analysis. Important bonding contributions from π backdonation are identified while the a 1orbital manifold exhibits strong antibonding effects.

Electrodiffusion of lipids on membrane surfaces.

PubMed

Zhou, Y C

2012-05-28

Lateral translocation of lipids and proteins is a universal process on membrane surfaces. Local aggregation or organization of lipids and proteins can be induced when the random lateral motion is mediated by the electrostatic interactions and membrane curvature. Although the lateral diffusion rates of lipids on membranes of various compositions are measured and the electrostatic free energies of predetermined protein-membrane-lipid systems can be computed, the process of the aggregation and the evolution to the electrostatically favorable states remain largely undetermined. Here we propose an electrodiffusion model, based on the variational principle of the free energy functional, for the self-consistent lateral drift-diffusion of multiple species of charged lipids on membrane surfaces. Finite sizes of lipids are modeled to enforce the geometrical constraint of the lipid concentration on membrane surfaces. A surface finite element method is developed to appropriate the Laplace-Beltrami operators in the partial differential equations of the model. Our model properly describes the saturation of lipids on membrane surfaces, and correctly predicts that the MARCKS peptide can consistently sequester three multivalent phosphatidylinositol 4,5-bisphosphate lipids through its basic amino acid residues, regardless of a wide range of the percentage of monovalent phosphatidylserine in the membrane.

Electrodiffusion of lipids on membrane surfaces

NASA Astrophysics Data System (ADS)

Zhou, Y. C.

2012-05-01

Lateral translocation of lipids and proteins is a universal process on membrane surfaces. Local aggregation or organization of lipids and proteins can be induced when the random lateral motion is mediated by the electrostatic interactions and membrane curvature. Although the lateral diffusion rates of lipids on membranes of various compositions are measured and the electrostatic free energies of predetermined protein-membrane-lipid systems can be computed, the process of the aggregation and the evolution to the electrostatically favorable states remain largely undetermined. Here we propose an electrodiffusion model, based on the variational principle of the free energy functional, for the self-consistent lateral drift-diffusion of multiple species of charged lipids on membrane surfaces. Finite sizes of lipids are modeled to enforce the geometrical constraint of the lipid concentration on membrane surfaces. A surface finite element method is developed to appropriate the Laplace-Beltrami operators in the partial differential equations of the model. Our model properly describes the saturation of lipids on membrane surfaces, and correctly predicts that the MARCKS peptide can consistently sequester three multivalent phosphatidylinositol 4,5-bisphosphate lipids through its basic amino acid residues, regardless of a wide range of the percentage of monovalent phosphatidylserine in the membrane.

Atomic states in optical traps near a planar surface

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

Messina, Riccardo; Pelisson, Sophie; Angonin, Marie-Christine

2011-05-15

In this paper, we discuss the atomic states in a vertical optical lattice in proximity of a surface. We study the modifications to the ordinary Wannier-Stark states in the presence of a surface, and we characterize the energy shifts produced by the Casimir-Polder interaction between atom and mirror. In this context, we introduce an effective model describing the finite size of the atom in order to regularize the energy corrections. In addition, the modifications to the energy levels due to a hypothetical non-Newtonian gravitational potential as well as their experimental observability are investigated.

Atmospheric sensitivity to land surface changes: comparing the impact of albedo, roughness, and evaporative resistance on near-surface air temperature using an idealized land model.

NASA Astrophysics Data System (ADS)

Lague, M. M.; Swann, A. L. S.; Bonan, G. B.

2017-12-01

Past studies have demonstrated how changes in vegetation can impact the atmosphere; however, it is often difficult to identify the exact physical pathway through which vegetation changes drive an atmospheric response. Surface properties (such as vegetation color, or height) control surface energy fluxes, which feed back on the atmosphere on both local and global scales by modifying temperatures, cloud cover, and energy gradients. Understanding how land surface properties influence energy fluxes is crucial for improving our understanding of how vegetation change - past, present, and future - impacts the atmosphere, global climate, and people. We explore the sensitivity of the atmosphere to perturbations of three land surface properties - albedo, roughness, and evaporative resistance - using an idealized land model coupled to an Earth System Model. We derive a relationship telling us how large a change in each surface property is required to drive a local 0.1 K change in 2m air temperature. Using this idealized framework, we are able to separate the influence on the atmosphere of each individual surface property. We demonstrate that the impact of each surface property on the atmosphere is spatially variable - that is, a similar change in vegetation can have different climate impacts if made in different locations. This analysis not only improves our understanding of how the land system can influence climate, but also provides us with a set of theoretical limits on the potential climate impact of arbitrary vegetation change (natural or anthropogenic).

July 2012 Greenland melt extent enhanced by low-level liquid clouds.

PubMed

Bennartz, R; Shupe, M D; Turner, D D; Walden, V P; Steffen, K; Cox, C J; Kulie, M S; Miller, N B; Pettersen, C

2013-04-04

Melting of the world's major ice sheets can affect human and environmental conditions by contributing to sea-level rise. In July 2012, an historically rare period of extended surface melting was observed across almost the entire Greenland ice sheet, raising questions about the frequency and spatial extent of such events. Here we show that low-level clouds consisting of liquid water droplets ('liquid clouds'), via their radiative effects, played a key part in this melt event by increasing near-surface temperatures. We used a suite of surface-based observations, remote sensing data, and a surface energy-balance model. At the critical surface melt time, the clouds were optically thick enough and low enough to enhance the downwelling infrared flux at the surface. At the same time they were optically thin enough to allow sufficient solar radiation to penetrate through them and raise surface temperatures above the melting point. Outside this narrow range in cloud optical thickness, the radiative contribution to the surface energy budget would have been diminished, and the spatial extent of this melting event would have been smaller. We further show that these thin, low-level liquid clouds occur frequently, both over Greenland and across the Arctic, being present around 30-50 per cent of the time. Our results may help to explain the difficulties that global climate models have in simulating the Arctic surface energy budget, particularly as models tend to under-predict the formation of optically thin liquid clouds at supercooled temperatures--a process potentially necessary to account fully for temperature feedbacks in a warming Arctic climate.

Study on a Dynamic Vegetation Model for Simulating Land Surface Flux Exchanges at Lien-Hua-Chih Flux Observation Site in Taiwan

NASA Astrophysics Data System (ADS)

Yeh, T. Y.; Li, M. H.; Chen, Y. Y.; Ryder, J.; McGrath, M.; Otto, J.; Naudts, K.; Luyssaert, S.; MacBean, N.; Bastrikov, V.

2016-12-01

Dynamic vegetation model ORCHIDEE (Organizing Carbon and Hydrology In Dynamic EcosystEms) is a state of art land surface component of the IPSL (Institute Pierre Simon Laplace) Earth System Model. It has been used world-wide to investigate variations of water, carbon, and energy exchanges between the land surface and the atmosphere. In this study we assessed the applicability of using ORCHIDEE-CAN, a new feature with 3-D CANopy structure (Naudts et al., 2015; Ryder et al., 2016), to simulate surface fluxes measured at tower-based eddy covariance fluxes at the Lien-Hua-Chih experimental watershed in Taiwan. The atmospheric forcing including radiation, air temperature, wind speed, and the dynamics of vertical canopy structure for driving the model were obtained from the observations site. Suitable combinations of default plant function types were examined to meet in-situ observations of soil moisture and leaf area index from 2009 to 2013. The simulated top layer soil moisture was ranging from 0.1 to 0.4 and total leaf area was ranging from 2.2 to 4.4, respectively. A sensitivity analysis was performed to investigate the sensitive of model parameters and model skills of ORCHIDEE-CAN on capturing seasonal variations of surface fluxes. The most sensitive parameters were suggested and calibrated by an automatic data assimilation tool ORCHDAS (ORCHIDEE Data Assimilation Systems; http://orchidas.lsce.ipsl.fr/). Latent heat, sensible heat, and carbon fluxes simulated by the model were compared with long-term observations at the site. ORCHIDEE-CAN by making use of calibrated surface parameters was used to study variations of land-atmosphere interactions on a variety of temporal scale in associations with changes in both land and atmospheric conditions. Ref: Naudts, K., et al.,: A vertically discretised canopy description for ORCHIDEE (SVN r2290) and the modifications to the energy, water and carbon fluxes, Geoscientific Model Development, 8, 2035-2065, doi:10.5194/gmd-8-2035-2015,2015. Ryder, J., et al. : A multi-layer land surface energy budget model for implicit coupling with global atmospheric simulations, Geoscientific Model Development, 9, 223-245, doi:10.5194/gmd-9-223-2016, 2016.

The impacts of climate changes in the renewable energy resources in the Caribbean region

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

Erickson III, David J

2010-02-01

Assessment of renewable energy resources such as surface solar radiation and wind current has great relevance in the development of local and regional energy policies. This paper examines the variability and availability of these resources as a function of possible climate changes for the Caribbean region. Global climate changes have been reported in the last decades, causing changes in the atmospheric dynamics, which affects the net solar radiation balance at the surface and the wind strength and direction. For this investigation, the future climate changes for the Caribbean are predicted using the parallel climate model (PCM) and it is coupledmore » with the numerical model regional atmospheric modeling system (RAMS) to simulate the solar and wind energy spatial patterns changes for the specific case of the island of Puerto Rico. Numerical results from PCM indicate that the Caribbean basin from 2041 to 2055 will experience a slight decrease in the net surface solar radiation (with respect to the years 1996-2010), which is more pronounced in the western Caribbean sea. Results also indicate that the easterly winds have a tendency to increase in its magnitude, especially from the years 2070 to 2098. The regional model showed that important areas to collect solar energy are located in the eastern side of Puerto Rico, while the more intense wind speed is placed around the coast. A future climate change is expected in the Caribbean that will result in higher energy demands, but both renewable energy sources will have enough intensity to be used in the future as alternative energy resources to mitigate future climate changes.« less

Entropic and Electrostatic Effects on the Folding Free Energy of a Surface-Attached Biomolecule: An Experimental and Theoretical Study

PubMed Central

Watkins, Herschel M.; Vallée-Bélisle, Alexis; Ricci, Francesco; Makarov, Dmitrii E.; Plaxco, Kevin W.

2012-01-01

Surface-tethered biomolecules play key roles in many biological processes and biotechnologies. However, while the physical consequences of such surface attachment have seen significant theoretical study, to date this issue has seen relatively little experimental investigation. In response we present here a quantitative experimental and theoretical study of the extent to which attachment to a charged –but otherwise apparently inert– surface alters the folding free energy of a simple biomolecule. Specifically, we have measured the folding free energy of a DNA stem loop both in solution and when site-specifically attached to a negatively charged, hydroxyl-alkane-coated gold surface. We find that, whereas surface attachment is destabilizing at low ionic strength it becomes stabilizing at ionic strengths above ~130 mM. This behavior presumably reflects two competing mechanisms: excluded volume effects, which stabilize the folded conformation by reducing the entropy of the unfolded state, and electrostatics, which, at lower ionic strengths, destabilizes the more compact folded state via repulsion from the negatively charged surface. To test this hypothesis we have employed existing theories of the electrostatics of surface-bound polyelectrolytes and the entropy of surface-bound polymers to model both effects. Despite lacking any fitted parameters, these theoretical models quantitatively fit our experimental results, suggesting that, for this system, current knowledge of both surface electrostatics and excluded volume effects is reasonably complete and accurate. PMID:22239220

Energy transfer between surface-immobilized light-harvesting chlorophyll a/b complex (LHCII) studied by surface plasmon field-enhanced fluorescence spectroscopy (SPFS).

PubMed

Lauterbach, Rolf; Liu, Jing; Knoll, Wolfgang; Paulsen, Harald

2010-11-16

The major light-harvesting chlorophyll a/b complex (LHCII) of the photosynthetic apparatus in green plants can be viewed as a protein scaffold binding and positioning a large number of pigment molecules that combines rapid and efficient excitation energy transfer with effective protection of its pigments from photobleaching. These properties make LHCII potentially interesting as a light harvester (or a model thereof) in photoelectronic applications. Most of such applications would require the LHCII to be immobilized on a solid surface. In a previous study we showed the immobilization of recombinant LHCII on functionalized gold surfaces via a 6-histidine tag (His tag) in the protein moiety. In this work the occurrence and efficiency of Förster energy transfer between immobilized LHCII on a functionalized surface have been analyzed by surface plasmon field-enhanced fluorescence spectroscopy (SPFS). A near-infrared dye was attached to some but not all of the LHC complexes, serving as an energy acceptor to chlorophylls. Analysis of the energy transfer from chlorophylls to this acceptor dye yielded information about the extent of intercomplex energy transfer between immobilized LHCII.

Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points.

PubMed

Harris, Robert C; Deng, Nanjie; Levy, Ronald M; Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2017-06-05

Many biomolecules undergo conformational changes associated with allostery or ligand binding. Observing these changes in computer simulations is difficult if their timescales are long. These calculations can be accelerated by observing the transition on an auxiliary free energy surface with a simpler Hamiltonian and connecting this free energy surface to the target free energy surface with free energy calculations. Here, we show that the free energy legs of the cycle can be replaced with energy representation (ER) density functional approximations. We compute: (1) The conformational free energy changes for alanine dipeptide transitioning from the right-handed free energy basin to the left-handed basin and (2) the free energy difference between the open and closed conformations of β-cyclodextrin, a "host" molecule that serves as a model for molecular recognition in host-guest binding. β-cyclodextrin contains 147 atoms compared to 22 atoms for alanine dipeptide, making β-cyclodextrin a large molecule for which to compute solvation free energies by free energy perturbation or integration methods and the largest system for which the ER method has been compared to exact free energy methods. The ER method replaced the 28 simulations to compute each coupling free energy with two endpoint simulations, reducing the computational time for the alanine dipeptide calculation by about 70% and for the β-cyclodextrin by > 95%. The method works even when the distribution of conformations on the auxiliary free energy surface differs substantially from that on the target free energy surface, although some degree of overlap between the two surfaces is required. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Impacts of elevated CO2 concentration on the productivity and surface energy budget of the soybean and maize agroecosystem in the Midwest US

USDA-ARS?s Scientific Manuscript database

The physiological response of vegetation to increasing atmospheric carbon dioxide concentration ([CO2]) modifies productivity and surface energy and water fluxes. Quantifying this response is required for assessments of future climate change. Many global climate models account for this response; how...

A nuclear fragmentation energy deposition model

NASA Technical Reports Server (NTRS)

Ngo, D. M.; Wilson, J. W.; Fogarty, T. N.; Buck, W. W.; Townsend, L. W. (Principal Investigator)

1991-01-01

A formalism for target fragment transport is presented with application to energy loss spectra in thin silicon devices. A nuclear data base is recommended that agrees well with the measurements of McNulty et al. using surface barrier detectors. High-energy events observed by McNulty et al., which are not predicted by intranuclear cascade models, are well represented by the present work.

Improving energy partitioning and the nighttime energy balance by implementation of a multi-layer energy budget in ORCHIDEE-CAN

NASA Astrophysics Data System (ADS)

Chen, Yiying; Ryder, James; Naudts, Kim; McGrath, Matthew J.; Otto, Juliane; Bastriko, Vladislav; Valade, Aude; Launiainen, Samuli; Ogée, Jérôme; Elbers, Jan A.; Foken, Thomas; Tiedemann, Frank; Heinesch, Bernard; Black, Andrew; Haverd, Vanessa; Loustau, Denis; Ottlé, Catherine; Peylin, Philippe; Polcher, Jan; Luyssaert, Sebastiaan

2015-04-01

Canopy structure is one of the most important vegetation characteristics for land-atmosphere interactions as it determines the energy and scalar exchanges between land surface and overlay air mass. In this study we evaluated the performance of a newly developed multi-layer energy budget (Ryder et al., 2014) in a land surface model, ORCHIDEE-CAN (Naudts et al., 2014), which simulates canopy structure and can be coupled to an atmospheric model using an implicit procedure. Furthermore, a vertical discrete drag parametrization scheme was also incorporated into this model, in order to obtain a better description of the sub-canopy wind profile simulation. Site level datasets, including the top-of-the-canopy and sub-canopy observations made available from eight flux observation sites, were collected in order to conduct this evaluation. The geo-location of the collected observation sites crossed climate zones from temperate to boreal and the vegetation types included deciduous, evergreen broad leaved and evergreen needle leaved forest with maximum LAI ranging from 2.1 to 7.0. First, we used long-term top-of-the-canopy measurements to analyze the performance of the current one-layer energy budget in ORCHIDEE-CAN. Three major processes were identified for improvement through the implementation of a multi-layer energy budget: 1) night time radiation balance, 2) energy partitioning during winter and 3) prediction of the ground heat flux. Short-term sub-canopy observations were used to calibrate the parameters in sub-canopy radiation, turbulence and resistances modules with an automatic tuning process following the maximum gradient of the user-defined objective function. The multi-layer model is able to capture the dynamic of sub-canopy turbulence, temperature and energy fluxes with imposed LAI profile and optimized parameter set at a site level calibration. The simulation result shows the improvement both on the nighttime energy balance and energy partitioning during winter and presents a better Taylor skill score, compared to the result from single layer simulation. The importance of using the multi-layer energy budget in a land surface model for coupling to the atmospheric model will also be discussed in this presentation. Reference: Ryder, J., J. Polcher, P. Peylin, C. Ottlé, Y. Chen, E. Van Gorsel, V. Haverd, M. J. McGrath, K.Naudts, J. Otto, A. Valade, and S. Luyssaert, 2014. "A multi-layer land surface energy budget model for implicit coupling with global atmospheric simulations", Geosci. Model Dev. Discuss. 7, 8649-8701 Naudts, K. J. Ryder, M. J. McGrath, J. Otto, Y. Chen, A. Valade, V. Bellasen, G. Berhongaray, G. Bönisch, M. Campioli, J. Ghattas, T. De Groote, V. Haverd, J. Kattge, N. MacBean, F. Maignan, P. Merilä, J. Penuelas, P. Peylin, B. Pinty, H. Pretzsch, E. D. Schulze, D. Solyga, N. Vuichard, Y. Yan, and S. Luyssaert, 2014. "A vertically discretised canopy description for ORCHIDEE (SVN r2290) and the modifications to the energy, water and carbon fluxes", Geosci. Model Dev. Discuss. 7, 8565-8647

Advanced Land Surface Processes in the Coupled WRF/CMAQ with MODIS Input

EPA Science Inventory

Land surface modeling (LSM) is important in WRF/CMAQ for simulating the exchange of heat, moisture, momentum, trace atmospheric chemicals, and windblown dust between the land surface and the atmosphere.? Vegetation and soil treatments are crucial in LSM for surface energy budgets...

A new fractional snow-covered area parameterization for the Community Land Model and its effect on the surface energy balance

NASA Astrophysics Data System (ADS)

Swenson, S. C.; Lawrence, D. M.

2011-11-01

One function of the Community Land Model (CLM4) is the determination of surface albedo in the Community Earth System Model (CESM1). Because the typical spatial scales of CESM1 simulations are large compared to the scales of variability of surface properties such as snow cover and vegetation, unresolved surface heterogeneity is parameterized. Fractional snow-covered area, or snow-covered fraction (SCF), within a CLM4 grid cell is parameterized as a function of grid cell mean snow depth and snow density. This parameterization is based on an analysis of monthly averaged SCF and snow depth that showed a seasonal shift in the snow depth-SCF relationship. In this paper, we show that this shift is an artifact of the monthly sampling and that the current parameterization does not reflect the relationship observed between snow depth and SCF at the daily time scale. We demonstrate that the snow depth analysis used in the original study exhibits a bias toward early melt when compared to satellite-observed SCF. This bias results in a tendency to overestimate SCF as a function of snow depth. Using a more consistent, higher spatial and temporal resolution snow depth analysis reveals a clear hysteresis between snow accumulation and melt seasons. Here, a new SCF parameterization based on snow water equivalent is developed to capture the observed seasonal snow depth-SCF evolution. The effects of the new SCF parameterization on the surface energy budget are described. In CLM4, surface energy fluxes are calculated assuming a uniform snow cover. To more realistically simulate environments having patchy snow cover, we modify the model by computing the surface fluxes separately for snow-free and snow-covered fractions of a grid cell. In this configuration, the form of the parameterized snow depth-SCF relationship is shown to greatly affect the surface energy budget. The direct exposure of the snow-free surfaces to the atmosphere leads to greater heat loss from the ground during autumn and greater heat gain during spring. The net effect is to reduce annual mean soil temperatures by up to 3°C in snow-affected regions.

A new fractional snow-covered area parameterization for the Community Land Model and its effect on the surface energy balance

NASA Astrophysics Data System (ADS)

Swenson, S. C.; Lawrence, D. M.

2012-11-01

One function of the Community Land Model (CLM4) is the determination of surface albedo in the Community Earth System Model (CESM1). Because the typical spatial scales of CESM1 simulations are large compared to the scales of variability of surface properties such as snow cover and vegetation, unresolved surface heterogeneity is parameterized. Fractional snow-covered area, or snow-covered fraction (SCF), within a CLM4 grid cell is parameterized as a function of grid cell mean snow depth and snow density. This parameterization is based on an analysis of monthly averaged SCF and snow depth that showed a seasonal shift in the snow depth-SCF relationship. In this paper, we show that this shift is an artifact of the monthly sampling and that the current parameterization does not reflect the relationship observed between snow depth and SCF at the daily time scale. We demonstrate that the snow depth analysis used in the original study exhibits a bias toward early melt when compared to satellite-observed SCF. This bias results in a tendency to overestimate SCF as a function of snow depth. Using a more consistent, higher spatial and temporal resolution snow depth analysis reveals a clear hysteresis between snow accumulation and melt seasons. Here, a new SCF parameterization based on snow water equivalent is developed to capture the observed seasonal snow depth-SCF evolution. The effects of the new SCF parameterization on the surface energy budget are described. In CLM4, surface energy fluxes are calculated assuming a uniform snow cover. To more realistically simulate environments having patchy snow cover, we modify the model by computing the surface fluxes separately for snow-free and snow-covered fractions of a grid cell. In this configuration, the form of the parameterized snow depth-SCF relationship is shown to greatly affect the surface energy budget. The direct exposure of the snow-free surfaces to the atmosphere leads to greater heat loss from the ground during autumn and greater heat gain during spring. The net effect is to reduce annual mean soil temperatures by up to 3°C in snow-affected regions.

Studying urban land-atmospheric interactions by coupling an urban canopy model with a single column atmospheric models

NASA Astrophysics Data System (ADS)

Song, J.; Wang, Z.

2013-12-01

Studying urban land-atmospheric interactions by coupling an urban canopy model with a single column atmospheric models Jiyun Song and Zhi-Hua Wang School of Sustainable Engineering and the Built Environment, Arizona State University, PO Box 875306, Tempe, AZ 85287-5306 Landuse landcover changes in urban area will modify surface energy budgets, turbulent fluxes as well as dynamic and thermodynamic structures of the overlying atmospheric boundary layer (ABL). In order to study urban land-atmospheric interactions, we coupled a single column atmospheric model (SCM) to a cutting-edge single layer urban canopy model (SLUCM). Modification of surface parameters such as the fraction of vegetation and engineered pavements, thermal properties of building and pavement materials, and geometrical features of street canyon, etc. in SLUCM dictates the evolution of surface balance of energy, water and momentum. The land surface states then provide lower boundary conditions to the overlying atmosphere, which in turn modulates the modification of ABL structure as well as vertical profiles of temperature, humidity, wind speed and tracer gases. The coupled SLUCM-SCM model is tested against field measurements of surface layer fluxes as well as profiles of temperature and humidity in the mixed layer under convective conditions. After model test, SLUCM-SCM is used to simulate the effect of changing urban land surface conditions on the evolution of ABL structure and dynamics. Simulation results show that despite the prescribed atmospheric forcing, land surface states impose significant impact on the physics of the overlying vertical atmospheric layer. Overall, this numerical framework provides a useful standalone modeling tool to assess the impacts of urban land surface conditions on the local hydrometeorology through land-atmospheric interactions. It also has potentially far-reaching implications to urban ecohydrological services for cities under future expansion and climate challenges.

Binding of an adatom to a simple metal surface

NASA Technical Reports Server (NTRS)

Huntington, H. B.; Turk, L. A.; White, W. W., III

1975-01-01

The density functional formalism of Hohenberg and Kohn is used to investigate the energies, charge densities and forces which hold an adatom on the surface of a simple metal. The valence wavefunction of the adatom is fitted to the Herman-Skillman solutions at large distance and is simplified somewhat in the core region. The field of the ion is represented by the Ashcroft pseudopotential. For the metal the jellium model is used. Detailed calculations are carried out for a sodium adatom on a sodium surface. Simply juxtaposing adatom and surface gives a binding energy of about 1/3 eV. This value is approximately twice the surface energy per atom in the close-packed plane. Charge redistributions as determined variationally increase the binding energy by about 10%. The equilibrium distance for the adatom turns out to be 1.66 A from the surface, as compared with 1.52 A, the observed value for one-half the distance between the close-packed planes.

Botswana water and surface energy balance research program. Part 2: Large scale moisture and passive microwaves

NASA Technical Reports Server (NTRS)

Vandegriend, A. A.; Owe, M.; Chang, A. T. C.

1992-01-01

The Botswana water and surface energy balance research program was developed to study and evaluate the integrated use of multispectral satellite remote sensing for monitoring the hydrological status of the Earth's surface. The research program consisted of two major, mutually related components: a surface energy balance modeling component, built around an extensive field campaign; and a passive microwave research component which consisted of a retrospective study of large scale moisture conditions and Nimbus scanning multichannel microwave radiometer microwave signatures. The integrated approach of both components are explained in general and activities performed within the passive microwave research component are summarized. The microwave theory is discussed taking into account: soil dielectric constant, emissivity, soil roughness effects, vegetation effects, optical depth, single scattering albedo, and wavelength effects. The study site is described. The soil moisture data and its processing are considered. The relation between observed large scale soil moisture and normalized brightness temperatures is discussed. Vegetation characteristics and inverse modeling of soil emissivity is considered.

Defining the Magnitude: Patterns, Regularities and Direct TOA-Surface Flux Relationships in the 15-Year Long CERES Satellite Data — Observations, Model and Theory

NASA Astrophysics Data System (ADS)

Zagoni, M.

2017-12-01

Over the past fifteen years, the NASA Clouds and the Earth's Radiant Energy System (CERES) satellite mission has provided the scientific community with the most reliable Earth radiation budget data. This presentation offers quantitative assessment of the published CERES Energy Balanced and Filled (EBAF) Edition 2.8 and Edition 4.0 data products, and reveals several internal patterns, ratios and regularities within the annual global mean flux components of the all-sky and clear-sky surface and atmospheric energy budgets. The found patterns, among others, include: (i) direct relationships between the top-of-atmosphere (TOA) radiative and surface radiative and non-radiative fluxes (contradicting the expectation that TOA and surface fluxes are physically decoupled); (ii) integer ratios and relationships between the absorbed and emitted surface and atmospheric energy flow elements; and (iii) definite connections among the clear-sky and the all-sky shortwave, longwave and non-radiative (turbulent) flux elements and the corresponding greenhouse effect. Comparison between the EBAF Ed2.8 and Ed4.0 SFC and TOA data products and trend analyses of the normalized clear-sky and all-sky greenhouse factors are presented. Longwave cloud radiative effect (LW CRE) proved to be playing a principal role in organizing the found numerical patterns in the surface and atmospheric energy flow components. All of the revealed structures are quantitatively valid within the one-sigma range of uncertainty of the involved individual flux elements. This presentation offers a conceptual framework to interpret the found relationships and shows how the observed CERES fluxes can be deduced from this proposed physical model. An important conclusion drawn from our analysis is that the internal atmospheric and surface energy flow system forms a definite structure and seems to be more constrained to the incoming solar energy than previously thought.

Investigation on the energy absorption performance of a fixed-bottom pressure-differential wave energy converter

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

Babarit, A.; Wendt, F.; Yu, Y. -H.

2017-04-01

In this article, we investigate the energy absorption performance of a fixed-bottom pressure-differential wave energy converter. Two versions of the technology are considered: one has the moving surfaces on the bottom of the air chambers whereas the other has the moving surfaces on the top. We developed numerical models in the frequency domain, thereby enabling the power absorption of the two versions of the device to be assessed. It is observed that the moving surfaces on the top allow for easier tuning of the natural period of the system. Taking into account stroke limitations, the design is optimized. Results indicatemore » that the pressure-differential wave energy converter is a highly efficient technology both with respect to energy absorption and selected economic performance indicators.« less

Energy Level Alignment at the Interface between Linear-Structured Benzenediamine Molecules and Au(111) Surface

NASA Astrophysics Data System (ADS)

Li, Guo; Rangel, Tonatiuh; Liu, Zhenfei; Cooper, Valentino; Neaton, Jeffrey

Using density functional theory with model self-energy corrections, we calculate the adsorption energetics and geometry, and the energy level alignment of benzenediamine (BDA) molecules adsorbed on Au(111) surfaces. Our calculations show that linear structures of BDA, stabilized via hydrogen bonds between amine groups, are energetically more favorable than monomeric phases. Moreover, our self-energy-corrected calculations of energy level alignment show that the highest occupied molecular orbital energy of the BDA linear structure is deeper relative to the Fermi level relative to the isolated monomer and agrees well with the values measured with photoemission spectroscopy. This work supported by DOE.

Critical insight into the influence of the potential energy surface on fission dynamics

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

Mazurek, K.; Grand Accelerateur National d'Ions Lourds; Schmitt, C.

The present work is dedicated to a careful investigation of the influence of the potential energy surface on the fission process. The time evolution of nuclei at high excitation energy and angular momentum is studied by means of three-dimensional Langevin calculations performed for two different parametrizations of the macroscopic potential: the Finite Range Liquid Drop Model (FRLDM) and the Lublin-Strasbourg Drop (LSD) prescription. Depending on the mass of the system, the topology of the potential throughout the deformation space of interest in fission is observed to noticeably differ within these two approaches, due to the treatment of curvature effects. Whenmore » utilized in the dynamical calculation as the driving potential, the FRLDM and LSD models yield similar results in the heavy-mass region, whereas the predictions can be strongly dependent on the Potential Energy Surface (PES) for medium-mass nuclei. In particular, the mass, charge, and total kinetic energy distributions of the fission fragments are found to be narrower with the LSD prescription. The influence of critical model parameters on our findings is carefully investigated. The present study sheds light on the experimental conditions and signatures well suited for constraining the parametrization of the macroscopic potential. Its implication regarding the interpretation of available experimental data is briefly discussed.« less

Adsorption energy distribution of carbon tetrachloride on carbon nanofiber arrays prepared by template synthesis

NASA Astrophysics Data System (ADS)

Wu, Chi-Hsin; Shr, Jin-Fang; Wu, Chu-Fu; Hsieh, Chien-Te

2008-02-01

The influence of pore size distribution on adsorption energy distributions (AEDs) of aligned carbon nanofiber (CNF) arrays in vapor phase was conducted in the present study. A template-assisted synthesis was employed to fabricate aligned CNF arrays with different pore size distributions (PSDs). Adsorption isotherms of CCl 4 onto the CNF arrays were investigated within an entire pressure of 0.05-0.18 atm at 30 °C. The adsorptive surface coverage was found to decrease with the average pore size, indicating the presence of heterogeneity for gas adsorption. An AED model was postulated to describe the heterogeneous surface consisting of numerous surface pitchwises that obey a localized Langmuir model. It was found that all CNF arrays exhibit a similar Gaussian-type AED, in where the peak adsorption energy shifts to a higher energy with decreasing the pore size of CNFs. This finding can be ascribed to a fact that micropores are major providers of adsorption sites, whereas in mesopores only weaker adsorption is observed, thus resulting in the shift of energy distribution. An excellent prediction to the adsorption isotherms of CCl 4 by the AED model indicates that the PSD of CNFs acts a crucial factor in affecting the adsorptive coverage.

Extending the Diffuse Layer Model of Surface Acidity Behavior: III. Estimating Bound Site Activity Coefficients

EPA Science Inventory

Although detailed thermodynamic analyses of the 2-pK diffuse layer surface complexation model generally specify bound site activity coefficients for the purpose of accounting for those non-ideal excess free energies contributing to bound site electrochemical potentials, in applic...

Phase-field modeling of void anisotropic growth behavior in irradiated zirconium

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

Han, G. M.; Wang, H.; Lin, De-Ye

2017-06-01

A three-dimensional (3D) phase field model was developed to study the effects of surface energy and diffusivity anisotropy on void growth behavior in irradiated Zr. The gamma surface energy function, which is used in the phase field model, was developed with the surface energy anisotropy calculated from the molecular dynamics (MD) simulations. It is assumed that vacancies have much larger mobility in c-axis than a- and b- axes while interstitials have much larger mobility in basal plane then that in c-axis. With the model, the equilibrium void morphology and the effect of defect concentrations and defect mobility anisotropy on voidmore » growth behavior were simulated. The simulations demonstrated that 1) The developed phase-field model can correctly reproduce the faceted void morphology predicted by the Wullf construction. 2) With isotropic diffusivity the void prefers to grow on the basal plane. 3) When the vacancy has large mobility along c-axis and interstitial has a large mobility on the basal plane of hexagonal closed packed (hcp) Zr alloys a platelet void grows in c-direction and shrinks on the basal plane, which is in agreement with the experimental observation of void growth behavior in irradiated Zr.« 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

Surface Energy and Mass Balance Model for Greenland Ice Sheet and Future Projections

NASA Astrophysics Data System (ADS)

Liu, Xiaojian

The Greenland Ice Sheet contains nearly 3 million cubic kilometers of glacial ice. If the entire ice sheet completely melted, sea level would raise by nearly 7 meters. There is thus considerable interest in monitoring the mass balance of the Greenland Ice Sheet. Each year, the ice sheet gains ice from snowfall and loses ice through iceberg calving and surface melting. In this thesis, we develop, validate and apply a physics based numerical model to estimate current and future surface mass balance of the Greenland Ice Sheet. The numerical model consists of a coupled surface energy balance and englacial model that is simple enough that it can be used for long time scale model runs, but unlike previous empirical parameterizations, has a physical basis. The surface energy balance model predicts ice sheet surface temperature and melt production. The englacial model predicts the evolution of temperature and meltwater within the ice sheet. These two models can be combined with estimates of precipitation (snowfall) to estimate the mass balance over the Greenland Ice Sheet. We first compare model performance with in-situ observations to demonstrate that the model works well. We next evaluate how predictions are degraded when we statistically downscale global climate data. We find that a simple, nearest neighbor interpolation scheme with a lapse rate correction is able to adequately reproduce melt patterns on the Greenland Ice Sheet. These results are comparable to those obtained using empirical Positive Degree Day (PDD) methods. Having validated the model, we next drove the ice sheet model using the suite of atmospheric model runs available through the CMIP5 atmospheric model inter-comparison, which in turn built upon the RCP 8.5 (business as usual) scenarios. From this exercise we predict how much surface melt production will increase in the coming century. This results in 4-10 cm sea level equivalent, depending on the CMIP5 models. Finally, we try to bound melt water production from CMIP5 data with the model by assuming that the Greenland Ice Sheet is covered in black carbon (lowering the albedo) and perpetually covered by optically thick clouds (increasing long wave radiation). This upper bound roughly triples surface meltwater production, resulting in 30 cm of sea level rise by 2100. These model estimates, combined with prior research suggesting an additional 40-100 cm of sea level rise associated with dynamical discharge, suggest that the Greenland Ice Sheet is poised to contribute significantly to sea level rise in the coming century.

An Integrated Experimental and Computational Study of Heating due to Surface Catalysis under Hypersonic Conditions

DTIC Science & Technology

2012-08-01

17 1.1.1 Mass production / destruction terms . . . . . . . . . . . . . . . . . . . . 18 1.1.2 Energy exchange terms...that US3D does not cur- rently model electronic energy . If the US3D solution is post-processed to account for electronic energy modes, the computed...nonequilibrium model for electronic energy to the 12 Distribution A: Approved for public release; distribution is unlimited. Figure 9: (left) jet profile solution

Surface energy balance estimates at local and regional scales using optical remote sensing from an aircraft platform and atmospheric data collected over semiarid rangelands

USGS Publications Warehouse

Kustas, William P.; Moran, M.S.; Humes, K.S.; Stannard, D.I.; Pinter, P. J.; Hipps, L.E.; Swiatek, E.; Goodrich, D.C.

1994-01-01

Remotely sensed data in the visible, near-infrared, and thermal-infrared wave bands were collected from a low-flying aircraft during the Monsoon '90 field experiment. Monsoon '90 was a multidisciplinary experiment conducted in a semiarid watershed. It had as one of its objectives the quantification of hydrometeorological fluxes during the “monsoon” or wet season. The remote sensing observations along with micrometeprological and atmospheric boundary layer (ABL) data were used to compute the surface energy balance over a range of spatial scales. The procedure involved averaging multiple pixels along transects flown over the meteorological and flux (METFLUX) stations. Average values of the spectral reflectance and thermal-infrared temperatures were computed for pixels of order 10−1 to 101 km in length and were used with atmospheric data for evaluating net radiation (Rn), soil heat flux (G), and sensible (H) and latent (LE) heat fluxes at these same length scales. The model employs a single-layer resistance approach for estimating H that requires wind speed and air temperature in the ABL and a remotely sensed surface temperature. The values of Rn and G are estimated from remote sensing information together with near-surface observations of air temperature, relative humidity, and solar radiation. Finally, LE is solved as the residual term in the surface energy balance equation. Model calculations were compared to measurements from the METFLUX network for three days having different environmental conditions. Average percent differences for the three days between model and the METFLUX estimates of the local fluxes were about 5% for Rn, 20% for Gand H, and 15% for LE. Larger differences occurred during partly cloudy conditions because of errors in interpreting the remote sensing data and the higher spatial and temporal variation in the energy fluxes. Minor variations in modeled energy fluxes were observed when the pixel size representing the remote sensing inputs changed from 0.2 to 2 km. Regional scale estimates of the surface energy balance using bulk ABL properties for the model parameters and input variables and the 10-km pixel data differed from the METFLUX network averages by about 4% for Rn, 10% for G and H, and 15% for LE. Model sensitivity in calculating the turbulent fluxes H and LE to possible variations in key model parameters (i.e., the roughness lengths for heat and momentum) was found to be fairly significant. Therefore the reliability of the methods for estimating key model parameters and potential errors needs further testing over different ecosystems and environmental conditions.

A contact mechanics model for ankle implants with inclusion of surface roughness effects

NASA Astrophysics Data System (ADS)

Hodaei, M.; Farhang, K.; Maani, N.

2014-02-01

Total ankle replacement is recognized as one of the best procedures to treat painful arthritic ankles. Even though this method can relieve patients from pain and reproduce the physiological functions of the ankle, an improper design can cause an excessive amount of metal debris due to wear, causing toxicity in implant recipient. This paper develops a contact model to treat the interaction of tibia and talus implants in an ankle joint. The contact model describes the interaction of implant rough surfaces including both elastic and plastic deformations. In the model, the tibia and the talus surfaces are viewed as macroscopically conforming cylinders or conforming multi-cylinders containing micrometre-scale roughness. The derived equations relate contact force on the implant and the minimum mean surface separation of the rough surfaces. The force is expressed as a statistical integral function of asperity heights over the possible region of interaction of the roughness of the tibia and the talus implant surfaces. A closed-form approximate equation relating contact force and minimum separation is used to obtain energy loss per cycle in a load-unload sequence applied to the implant. In this way implant surface statistics are related to energy loss in the implant that is responsible for internal void formation and subsequent wear and its harmful toxicity to the implant recipient.

Modeling nanostructural surface modifications in metal cutting by an approach of thermodynamic irreversibility: Derivation and experimental validation

NASA Astrophysics Data System (ADS)

Buchkremer, S.; Klocke, F.

2017-01-01

Performance and operational safety of many metal parts in engineering depend on their surface integrity. During metal cutting, large thermomechanical loads and high gradients of the loads concerning time and location act on the surfaces and may yield significant structural material modifications, which alter the surface integrity. In this work, the derivation and validation of a model of nanostructural surface modifications in metal cutting are presented. For the first time in process modeling, initiation and kinetics of these modifications are predicted using a thermodynamic potential, which considers the interdependent developments of plastic work, dissipation, heat conduction and interface energy as well as the associated productions and flows of entropy. The potential is expressed based on the free Helmholtz energy. The irreversible thermodynamic state changes in the workpiece surface are homogenized over the volume in order to bridge the gap between discrete phenomena involved with the initiation and kinetics of dynamic recrystallization and its macroscopic implications for surface integrity. The formulation of the thermodynamic potential is implemented into a finite element model of orthogonal cutting of steel AISI 4140. Close agreement is achieved between predicted nanostructures and those obtained in transmission electron microscopical investigations of specimen produced in cutting experiments.

Evaluating the two-source energy balance model using local thermal and surface flux observations in a strongly advective irrigated agricultural area

NASA Astrophysics Data System (ADS)

Kustas, William P.; Alfieri, Joseph G.; Anderson, Martha C.; Colaizzi, Paul D.; Prueger, John H.; Evett, Steven R.; Neale, Christopher M. U.; French, Andrew N.; Hipps, Lawrence E.; Chávez, José L.; Copeland, Karen S.; Howell, Terry A.

2012-12-01

Application and validation of many thermal remote sensing-based energy balance models involve the use of local meteorological inputs of incoming solar radiation, wind speed and air temperature as well as accurate land surface temperature (LST), vegetation cover and surface flux measurements. For operational applications at large scales, such local information is not routinely available. In addition, the uncertainty in LST estimates can be several degrees due to sensor calibration issues, atmospheric effects and spatial variations in surface emissivity. Time differencing techniques using multi-temporal thermal remote sensing observations have been developed to reduce errors associated with deriving the surface-air temperature gradient, particularly in complex landscapes. The Dual-Temperature-Difference (DTD) method addresses these issues by utilizing the Two-Source Energy Balance (TSEB) model of Norman et al. (1995) [1], and is a relatively simple scheme requiring meteorological input from standard synoptic weather station networks or mesoscale modeling. A comparison of the TSEB and DTD schemes is performed using LST and flux observations from eddy covariance (EC) flux towers and large weighing lysimeters (LYs) in irrigated cotton fields collected during BEAREX08, a large-scale field experiment conducted in the semi-arid climate of the Texas High Plains as described by Evett et al. (2012) [2]. Model output of the energy fluxes (i.e., net radiation, soil heat flux, sensible and latent heat flux) generated with DTD and TSEB using local and remote meteorological observations are compared with EC and LY observations. The DTD method is found to be significantly more robust in flux estimation compared to the TSEB using the remote meteorological observations. However, discrepancies between model and measured fluxes are also found to be significantly affected by the local inputs of LST and vegetation cover and the representativeness of the remote sensing observations with the local flux measurement footprint.

Modeling runoff generation in a small snow-dominated mountainous catchment

USDA-ARS?s Scientific Manuscript database

Snowmelt in mountainous areas is an important contributor to river water flows in the western United States. We developed a distributed model that calculates solar radiation, canopy energy balance, surface energy balance, snow pack dynamics, soil water flow, snow–soil–bedrock heat exchange, soil wat...

Modelling temporal variance of component temperatures and directional anisotropy over vegetated canopy

NASA Astrophysics Data System (ADS)

Bian, Zunjian; du, yongming; li, hua

2016-04-01

Land surface temperature (LST) as a key variable plays an important role on hydrological, meteorology and climatological study. Thermal infrared directional anisotropy is one of essential factors to LST retrieval and application on longwave radiance estimation. Many approaches have been proposed to estimate directional brightness temperatures (DBT) over natural and urban surfaces. While less efforts focus on 3-D scene and the surface component temperatures used in DBT models are quiet difficult to acquire. Therefor a combined 3-D model of TRGM (Thermal-region Radiosity-Graphics combined Model) and energy balance method is proposed in the paper for the attempt of synchronously simulation of component temperatures and DBT in the row planted canopy. The surface thermodynamic equilibrium can be final determined by the iteration strategy of TRGM and energy balance method. The combined model was validated by the top-of-canopy DBTs using airborne observations. The results indicated that the proposed model performs well on the simulation of directional anisotropy, especially the hotspot effect. Though we find that the model overestimate the DBT with Bias of 1.2K, it can be an option as a data reference to study temporal variance of component temperatures and DBTs when field measurement is inaccessible

Study of lysozyme mobility and binding free energy during adsorption on a graphene surface

NASA Astrophysics Data System (ADS)

Nakano, C. Masato; Ma, Heng; Wei, Tao

2015-04-01

Understanding protein adsorption is a key to the development of biosensors and anti-biofouling materials. Hydration essentially controls the adsorption process on hydrophobic surfaces, but its effect is complicated by various factors. Here, we present an ideal model system to isolate hydration effects—lysozyme adsorption on a flat hydrophobic graphene surface. Our all-atom molecular dynamics and molecular-mechanics/Poisson-Boltzmann surface area computation study reveal that lysozyme on graphene displays much larger diffusivity than in bulk water. Protein's hydration free energy within the first hydration shell is dominated by the protein-water electrostatic interactions and acts as an energy barrier for protein adsorption. On the other hand, the surface tension, especially that from the hydrophobic graphene, can effectively weaken the barrier to promote adsorption.

Energy dissipation in plasma treated Nb and Secondary Electron Emission for modeling of multipactor discharges

NASA Astrophysics Data System (ADS)

Samolov, Ana; Popovic, Svetozar; Vuskovic, Leposava; Basovic, Milos; Cuckov, Filip; Raitses, Yevgeny; Kaganovich, Igor

2013-09-01

Electron-induced Secondary Electron Emission (SEE) is important in many gas discharge applications such as Hall thrusters, surface and multipactor discharges. Often they present the inhibiting phenomena in designing and operating of these systems, examples being the Superconducting Radio Frequency (SRF) accelerator cavities. The multipactor discharges depend on the resonant field configuration and on the SEE from the cavity surface. SEE is proportional to the energy dissipated by the primary electrons near the surface. Our analysis of energy spectra of secondary electrons indicates that the fraction of dissipated energy of primary electrons in solid reaches the maximum at the primary energies that produce the maximum yield. The better understanding of this mechanism is crucial for successful modeling of the multipactor discharge and design of vacuum electronic devices. We have developed an experimental set up to measure energy distribution of SEE from Nb coupons under different incident angles, since Nb is used for manufacturing of SRF accelerating cavities. Samples are placed in carousel target manifolds which are manipulated by robotic arm providing multiple degrees of freedom of a whole target system. Work supported by JSA/DOE contract No. DE-AC05-06OR23177.

Modeling Coupled Movement of Water, Vapor, and Energy in Soils and at the Soil-Atmosphere Interface Using HYDRUS

NASA Astrophysics Data System (ADS)

Simunek, Jiri; Brunetti, Giuseppe; Saito, Hirotaka; Bristow, Keith

2017-04-01

Mass and energy fluxes in the subsurface are closely coupled and cannot be evaluated without considering their mutual interactions. However, only a few numerical models consider coupled water, vapor and energy transport in both the subsurface and at the soil-atmosphere interface. While hydrological and thermal processes in the subsurface are commonly implemented in existing models, which often consider both isothermally and thermally induced water and vapor flow, the interactions at the soil-atmosphere interface are often simplified, and the effects of slope inclination, slope azimuth, variable surface albedo and plant shading on incoming radiation and spatially variable surface mass and energy balance, and consequently on soil moisture and temperature distributions, are rarely considered. In this presentation we discuss these missing elements and our attempts to implement them into the HYDRUS model. We demonstrate implications of some of these interactions and their impact on the spatial distributions of soil temperature and water content, and their effect on soil evaporation. Additionally, we will demonstrate the use of the HYDRUS model to simulate processes relevant to the ground source heat pump systems.

Analysis of the Free-Energy Surface of Proteins from Reversible Folding Simulations

PubMed Central

Allen, Lucy R.; Krivov, Sergei V.; Paci, Emanuele

2009-01-01

Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical λ-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins. PMID:19593364

Analysis of the free-energy surface of proteins from reversible folding simulations.

PubMed

Allen, Lucy R; Krivov, Sergei V; Paci, Emanuele

2009-07-01

Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical lambda-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins.

Energy density and energy flow of plasmonic waves in bilayer graphene

NASA Astrophysics Data System (ADS)

Moradi, Afshin

2017-07-01

The propagation of plasmonic waves in bilayer graphene is studied based on the classical electrodynamics. The interactions between conduction electrons confined to move on the surface of each layer are taken into account via the two-dimensional linearized hydrodynamic model. The energy theorem of electrodynamics is cast in a form which yields expressions for energy density and energy flow of p-polarized surface plasmon polariton waves in bilayer graphene. Numerical results show that the presence of two layers causes the appearance of two branches in the dispersion relation that introduce alterations in the physical behavior of the energy, power flow and the energy transport velocity, in comparison with the results of monolayer graphene.

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit.

PubMed

Cheng, Bingqing; Tribello, Gareth A; Ceriotti, Michele

2017-09-14

In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can be determined unambiguously by using a Gibbs dividing surface and how the free energy as a function of the number of solid atoms in the nucleus can thus be extracted. We then show that the parameters (the chemical potential, the interfacial free energy, and a Tolman correction) of a model based on classical nucleation theory can be fitted using the information contained in these free-energy profiles but that the parameters in such models are highly correlated. This correlation is unfortunate as it ensures that small errors in the computed free energy surface can give rise to large errors in the extrapolated properties of the fitted model. To resolve this problem we thus propose a method for fitting macroscopic nucleation models that uses simulations of planar interfaces and simulations of three-dimensional nuclei in tandem. We show that when the chemical potentials and the interface energy are pinned to their planar-interface values, more precise estimates for the Tolman length are obtained. Extrapolating the free energy profile obtained from small simulation boxes to larger nuclei is thus more reliable.

Tunneling spectroscopy of a phosphorus impurity atom on the Ge(111)-(2 × 1) surface

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

Savinov, S. V.; Oreshkin, A. I., E-mail: oreshkin@spmlab.phys.msu.su, E-mail: oreshkin@spmlab.ru; Oreshkin, S. I.

2015-06-15

We numerically model the Ge(111)-(2 × 1) surface electronic properties in the vicinity of a P donor impurity atom located near the surface. We find a notable increase in the surface local density of states (LDOS) around the surface dopant near the bottom of the empty surface state band π*, which we call a split state due to its limited spatial extent and energetic position inside the band gap. We show that despite the well-established bulk donor impurity energy level position at the very bottom of the conduction band, a surface donor impurity on the Ge(111)-(2 × 1) surface mightmore » produce an energy level below the Fermi energy, depending on the impurity atom local environment. It is demonstrated that the impurity located in subsurface atomic layers is visible in a scanning tunneling microscope (STM) experiment on the Ge(111)-(2 × 1) surface. The quasi-1D character of the impurity image, observed in STM experiments, is confirmed by our computer simulations with a note that a few π-bonded dimer rows may be affected by the presence of the impurity atom. We elaborate a model that allows classifying atoms on the experimental low-temperature STM image. We show the presence of spatial oscillations of the LDOS by the density-functional theory method.« less

DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption.

PubMed

Zhao, Lei; Gu, Feng Long; Kim, Minjae; Miao, Maosheng; Zhang, Rui-Qin

2017-09-24

We propose a new pathway for the adsorption of benzyl alcohol on the surface of TiO 2 and the formation of interfacial surface complex (ISC). The reaction free energies and reaction kinetics were thoroughly investigated by density functional calculations. The TiO 2 surfaces were modeled by clusters consisting of 4 Ti atoms and 18 O atoms passivated by H, OH group and H 2 O molecules. Compared with solid-state calculations utilizing the periodicity of the materials, such cluster modeling allows inclusion of the high-order correlation effects that seem to be essential for the adsorption of organic molecules onto solid surfaces. The effects of both acidity and solvation are included in our calculations, which demonstrate that the new pathway is competitive with a previous pathway. The electronic structure calculations based on the relaxed ISC structures reveal that the chemisorption of benzyl alcohol on the TiO 2 surface greatly alters the nature of the frontier molecular orbitals. The resulted reduced energy gap in ISC matches the energy of visible light, showing how the adsorption of benzyl alcohol sensitizes the TiO 2 surface. Graphical Abstract The chemisorption of benzyl alcohol on TiO 2 surface greatly alters the nature of the frontier molecular orbitals and the formed interfacial surface complex can be sensitized by visible light.

A ferrofluid based energy harvester: Computational modeling, analysis, and experimental validation

NASA Astrophysics Data System (ADS)

Liu, Qi; Alazemi, Saad F.; Daqaq, Mohammed F.; Li, Gang

2018-03-01

A computational model is described and implemented in this work to analyze the performance of a ferrofluid based electromagnetic energy harvester. The energy harvester converts ambient vibratory energy into an electromotive force through a sloshing motion of a ferrofluid. The computational model solves the coupled Maxwell's equations and Navier-Stokes equations for the dynamic behavior of the magnetic field and fluid motion. The model is validated against experimental results for eight different configurations of the system. The validated model is then employed to study the underlying mechanisms that determine the electromotive force of the energy harvester. Furthermore, computational analysis is performed to test the effect of several modeling aspects, such as three-dimensional effect, surface tension, and type of the ferrofluid-magnetic field coupling on the accuracy of the model prediction.

Estimation of soil hydraulic properties with microwave techniques

NASA Technical Reports Server (NTRS)

Oneill, P. E.; Gurney, R. J.; Camillo, P. J.

1985-01-01

Useful quantitative information about soil properties may be obtained by calibrating energy and moisture balance models with remotely sensed data. A soil physics model solves heat and moisture flux equations in the soil profile and is driven by the surface energy balance. Model generated surface temperature and soil moisture and temperature profiles are then used in a microwave emission model to predict the soil brightness temperature. The model hydraulic parameters are varied until the predicted temperatures agree with the remotely sensed values. This method is used to estimate values for saturated hydraulic conductivity, saturated matrix potential, and a soil texture parameter. The conductivity agreed well with a value measured with an infiltration ring and the other parameters agreed with values in the literature.

Sculpting bespoke mountains: Determining free energies with basis expansions

NASA Astrophysics Data System (ADS)

Whitmer, Jonathan K.; Fluitt, Aaron M.; Antony, Lucas; Qin, Jian; McGovern, Michael; de Pablo, Juan J.

2015-07-01

The intriguing behavior of a wide variety of physical systems, ranging from amorphous solids or glasses to proteins, is a direct manifestation of underlying free energy landscapes riddled with local minima separated by large barriers. Exploring such landscapes has arguably become one of statistical physics's great challenges. A new method is proposed here for uniform sampling of rugged free energy surfaces. The method, which relies on special Green's functions to approximate the Dirac delta function, improves significantly on existing simulation techniques by providing a boundary-agnostic approach that is capable of mapping complex features in multidimensional free energy surfaces. The usefulness of the proposed approach is established in the context of a simple model glass former and model proteins, demonstrating improved convergence and accuracy over existing methods.

Experimental and numerical study of drill bit drop tests on Kuru granite

NASA Astrophysics Data System (ADS)

Fourmeau, Marion; Kane, Alexandre; Hokka, Mikko

2017-01-01

This paper presents an experimental and numerical study of Kuru grey granite impacted with a seven-buttons drill bit mounted on an instrumented drop test machine. The force versus displacement curves during the impact, so-called bit-rock interaction (BRI) curves, were obtained using strain gauge measurements for two levels of impact energy. Moreover, the volume of removed rock after each drop test was evaluated by stereo-lithography (three-dimensional surface reconstruction). A modified version of the Holmquist-Johnson-Cook (MHJC) material model was calibrated using Kuru granite test results available from the literature. Numerical simulations of the single drop tests were carried out using the MHJC model available in the LS-DYNA explicit finite-element solver. The influence of the impact energy and additional confining pressure on the BRI curves and the volume of the removed rock is discussed. In addition, the influence of the rock surface shape before impact was evaluated using two different mesh geometries: a flat surface and a hyperbolic surface. The experimental and numerical results are compared and discussed in terms of drilling efficiency through the mechanical specific energy. This article is part of the themed issue 'Experimental testing and modelling of brittle materials at high strain rates'.

A high-resolution simulation of Supertyphoon Rammasun (2014)—Part I: Model verification and surface energetics analysis

NASA Astrophysics Data System (ADS)

Zhang, Xinghai; Duan, Yihong; Wang, Yuqing; Wei, Na; Hu, Hao

2017-06-01

A 72-h high-resolution simulation of Supertyphoon Rammasun (2014) is performed using the Advanced Research Weather Research and Forecasting model. The model covers an initial 18-h spin-up, the 36-h rapid intensification (RI) period in the northern South China Sea, and the 18-h period of weakening after landfall. The results show that the model reproduces the track, intensity, structure of the storm, and environmental circulations reasonably well. Analysis of the surface energetics under the storm indicates that the storm's intensification is closely related to the net energy gain rate ( ɛ g), defined as the difference between the energy production ( P D) due to surface entropy flux and the energy dissipation ( D S) due to surface friction near the radius of maximum wind (RMW). Before and during the RI stage, the ɛ g is high, indicating sufficient energy supply for the storm to intensify. However, the ɛ g decreases rapidly as the storm quickly intensifies, because the DS increases more rapidly than the P D near the RMW. By the time the storm reaches its peak intensity, the D S is about 20% larger than the P D near the RMW, leading to a local energetics deficit under the eyewall. During the mature stage, the P D and D S can reach a balance within a radius of 86 km from the storm center (about 2.3 times the RMW). This implies that the local P D under the eyewall is not large enough to balance the D S, and the radially inward energy transport from outside the eyewall must play an important role in maintaining the storm's intensity, as well as its intensification.

Protein surface roughness accounts for binding free energy of Plasmepsin II-ligand complexes.

PubMed

Valdés-Tresanco, Mario E; Valdés-Tresanco, Mario S; Valiente, Pedro A; Cocho, Germinal; Mansilla, Ricardo; Nieto-Villar, J M

2018-01-01

The calculation of absolute binding affinities for protein-inhibitor complexes remains as one of the main challenges in computational structure-based ligand design. The present work explored the calculations of surface fractal dimension (as a measure of surface roughness) and the relationship with experimental binding free energies of Plasmepsin II complexes. Plasmepsin II is an attractive target for novel therapeutic compounds to treat malaria. However, the structural flexibility of this enzyme is a drawback when searching for specific inhibitors. Concerning that, we performed separate explicitly solvated molecular dynamics simulations using the available high-resolution crystal structures of different Plasmepsin II complexes. Molecular dynamics simulations allowed a better approximation to systems dynamics and, therefore, a more reliable estimation of surface roughness. This constitutes a novel approximation in order to obtain more realistic values of fractal dimension, because previous works considered only x-ray structures. Binding site fractal dimension was calculated considering the ensemble of structures generated at different simulation times. A linear relationship between binding site fractal dimension and experimental binding free energies of the complexes was observed within 20 ns. Previous studies of the subject did not uncover this relationship. Regression model, coined FD model, was built to estimate binding free energies from binding site fractal dimension values. Leave-one-out cross-validation showed that our model reproduced accurately the absolute binding free energies for our training set (R 2  = 0.76; <|error|> =0.55 kcal/mol; SD error  = 0.19 kcal/mol). The fact that such a simple model may be applied raises some questions that are addressed in the article. Copyright © 2017 John Wiley & Sons, Ltd.

Band Gaps for Elastic Wave Propagation in a Periodic Composite Beam Structure Incorporating Microstructure and Surface Energy Effects

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

Zhang, G. Y.; Gao, X. -L.; Bishop, J. E.

Here, a new model for determining band gaps for elastic wave propagation in a periodic composite beam structure is developed using a non-classical Bernoulli–Euler beam model that incorporates the microstructure, surface energy and rotational inertia effects. The Bloch theorem and transfer matrix method for periodic structures are employed in the formulation. The new model reduces to the classical elasticity-based model when both the microstructure and surface energy effects are not considered. The band gaps predicted by the new model depend on the microstructure and surface elasticity of each constituent material, the unit cell size, the rotational inertia, and the volumemore » fraction. To quantitatively illustrate the effects of these factors, a parametric study is conducted. The numerical results reveal that the band gap predicted by the current non-classical model is always larger than that predicted by the classical model when the beam thickness is very small, but the difference is diminishing as the thickness becomes large. Also, it is found that the first frequency for producing the band gap and the band gap size decrease with the increase of the unit cell length according to both the current and classical models. In addition, it is observed that the effect of the rotational inertia is larger when the exciting frequency is higher and the unit cell length is smaller. Furthermore, it is seen that the volume fraction has a significant effect on the band gap size, and large band gaps can be obtained by tailoring the volume fraction and material parameters.« less

Band Gaps for Elastic Wave Propagation in a Periodic Composite Beam Structure Incorporating Microstructure and Surface Energy Effects

DOE PAGES

Zhang, G. Y.; Gao, X. -L.; Bishop, J. E.; ...

2017-11-20

Here, a new model for determining band gaps for elastic wave propagation in a periodic composite beam structure is developed using a non-classical Bernoulli–Euler beam model that incorporates the microstructure, surface energy and rotational inertia effects. The Bloch theorem and transfer matrix method for periodic structures are employed in the formulation. The new model reduces to the classical elasticity-based model when both the microstructure and surface energy effects are not considered. The band gaps predicted by the new model depend on the microstructure and surface elasticity of each constituent material, the unit cell size, the rotational inertia, and the volumemore » fraction. To quantitatively illustrate the effects of these factors, a parametric study is conducted. The numerical results reveal that the band gap predicted by the current non-classical model is always larger than that predicted by the classical model when the beam thickness is very small, but the difference is diminishing as the thickness becomes large. Also, it is found that the first frequency for producing the band gap and the band gap size decrease with the increase of the unit cell length according to both the current and classical models. In addition, it is observed that the effect of the rotational inertia is larger when the exciting frequency is higher and the unit cell length is smaller. Furthermore, it is seen that the volume fraction has a significant effect on the band gap size, and large band gaps can be obtained by tailoring the volume fraction and material parameters.« less

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.

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.

Numerical study of the effects of surface topography and chemistry on the wetting transition using the string method.

PubMed

Zhang, Yanan; Ren, Weiqing

2014-12-28

Droplets on a solid surface patterned with microstructures can exhibit the composite Cassie-Baxter (CB) state or the wetted Wenzel state. The stability of the CB state is determined by the energy barrier separating it from the wetted state. In this work, we study the CB to Wenzel transition using the string method [E et al., J. Chem. Phys. 126, 164103 (2007); W. Ren and E. Vanden-Eijnden, J. Chem. Phys. 138, 134105 (2013)]. We compute the transition states and energy barriers for a three-dimensional droplet on patterned surfaces. The liquid-vapor coexistence is modeled using the mean field theory. Numerical results are obtained for surfaces patterned with straight pillars and nails, respectively. It is found that on both type of surfaces, wetting occurs via infiltration of the liquid in a single groove. The reentrant geometry of nails creates large energy barrier for the wetting of the solid surface compared to straight pillars. We also study the effect of surface chemistry, pillar height, and inter-pillar spacing on the energy barrier and compare it with nails.

Numerical study of the effects of surface topography and chemistry on the wetting transition using the string method

NASA Astrophysics Data System (ADS)

Zhang, Yanan; Ren, Weiqing

2014-12-01

Droplets on a solid surface patterned with microstructures can exhibit the composite Cassie-Baxter (CB) state or the wetted Wenzel state. The stability of the CB state is determined by the energy barrier separating it from the wetted state. In this work, we study the CB to Wenzel transition using the string method [E et al., J. Chem. Phys. 126, 164103 (2007); W. Ren and E. Vanden-Eijnden, J. Chem. Phys. 138, 134105 (2013)]. We compute the transition states and energy barriers for a three-dimensional droplet on patterned surfaces. The liquid-vapor coexistence is modeled using the mean field theory. Numerical results are obtained for surfaces patterned with straight pillars and nails, respectively. It is found that on both type of surfaces, wetting occurs via infiltration of the liquid in a single groove. The reentrant geometry of nails creates large energy barrier for the wetting of the solid surface compared to straight pillars. We also study the effect of surface chemistry, pillar height, and inter-pillar spacing on the energy barrier and compare it with nails.

Near-Surface Wind Predictions in Complex Terrain with a CFD Approach Optimized for Atmospheric Boundary Layer Flows

NASA Astrophysics Data System (ADS)

Wagenbrenner, N. S.; Forthofer, J.; Butler, B.; Shannon, K.

2014-12-01

Near-surface wind predictions are important for a number of applications, including transport and dispersion, wind energy forecasting, and wildfire behavior. Researchers and forecasters would benefit from a wind model that could be readily applied to complex terrain for use in these various disciplines. Unfortunately, near-surface winds in complex terrain are not handled well by traditional modeling approaches. Numerical weather prediction models employ coarse horizontal resolutions which do not adequately resolve sub-grid terrain features important to the surface flow. Computational fluid dynamics (CFD) models are increasingly being applied to simulate atmospheric boundary layer (ABL) flows, especially in wind energy applications; however, the standard functionality provided in commercial CFD models is not suitable for ABL flows. Appropriate CFD modeling in the ABL requires modification of empirically-derived wall function parameters and boundary conditions to avoid erroneous streamwise gradients due to inconsistences between inlet profiles and specified boundary conditions. This work presents a new version of a near-surface wind model for complex terrain called WindNinja. The new version of WindNinja offers two options for flow simulations: 1) the native, fast-running mass-consistent method available in previous model versions and 2) a CFD approach based on the OpenFOAM modeling framework and optimized for ABL flows. The model is described and evaluations of predictions with surface wind data collected from two recent field campaigns in complex terrain are presented. A comparison of predictions from the native mass-consistent method and the new CFD method is also provided.

Exploring a potential energy surface by machine learning for characterizing atomic transport

NASA Astrophysics Data System (ADS)

Kanamori, Kenta; Toyoura, Kazuaki; Honda, Junya; Hattori, Kazuki; Seko, Atsuto; Karasuyama, Masayuki; Shitara, Kazuki; Shiga, Motoki; Kuwabara, Akihide; Takeuchi, Ichiro

2018-03-01

We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for atomic transport. The proposed method generates numerous random samples of the entire potential energy surface (PES) from a probabilistic Gaussian process model of the PES, which enables defining the likelihood of the dominant points. The robustness and efficiency of the method are demonstrated on a dozen model cases for proton diffusion in oxides, in comparison with a conventional nudge elastic band method.

Surface temperatures in New York City: Geospatial data enables the accurate prediction of radiative heat transfer.

PubMed

Ghandehari, Masoud; Emig, Thorsten; Aghamohamadnia, Milad

2018-02-02

Despite decades of research seeking to derive the urban energy budget, the dynamics of thermal exchange in the densely constructed environment is not yet well understood. Using New York City as a study site, we present a novel hybrid experimental-computational approach for a better understanding of the radiative heat transfer in complex urban environments. The aim of this work is to contribute to the calculation of the urban energy budget, particularly the stored energy. We will focus our attention on surface thermal radiation. Improved understanding of urban thermodynamics incorporating the interaction of various bodies, particularly in high rise cities, will have implications on energy conservation at the building scale, and for human health and comfort at the urban scale. The platform presented is based on longwave hyperspectral imaging of nearly 100 blocks of Manhattan, in addition to a geospatial radiosity model that describes the collective radiative heat exchange between multiple buildings. Despite assumptions in surface emissivity and thermal conductivity of buildings walls, the close comparison of temperatures derived from measurements and computations is promising. Results imply that the presented geospatial thermodynamic model of urban structures can enable accurate and high resolution analysis of instantaneous urban surface temperatures.

Internal Surface Adsorption of Methane in the Microporous and the Mesoporous Montmorillonite Models

NASA Astrophysics Data System (ADS)

Shao, Changjin; Nie, Dakai; Zhai, Zengqiang; Yang, Zhenqing

2018-05-01

Due to the rising worldwide energy demands and the shortage of natural gas resources, the development of shale gas has become the new research focus in the field of novel energy resources. To understand the adsorption mechanism of shale gas in the reservoir, we use grand canonical Monte Carlo (GCMC) method to investigate the internal surface adsorption behavior of methane (main component of shale gas) in microporous and mesoporous montmorillonite materials for changing pressure, temperature and surface spacing. The results show that the adsorption capacity of methane decreases with increasing temperature while increasing as the surface spacing increases. Especially, the adsorption isotherm of the microporous model has a mutation when the surface spacing is about 10 ˚A. According to the trend for the change in the adsorption capacity, the best scheme for the exploitation of shale gas can be selected so that the mining efficiency is greatly improved.

Principles of the radiosity method versus radiative transfer for canopy reflectance modeling

NASA Technical Reports Server (NTRS)

Gerstl, Siegfried A. W.; Borel, Christoph C.

1992-01-01

The radiosity method is introduced to plant canopy reflectance modeling. We review the physics principles of the radiosity method which originates in thermal radiative transfer analyses when hot and cold surfaces are considered within a given enclosure. The radiosity equation, which is an energy balance equation for discrete surfaces, is described and contrasted with the radiative transfer equation, which is a volumetric energy balance equation. Comparing the strengths and weaknesses of the radiosity method and the radiative transfer method, we conclude that both methods are complementary to each other. Results of sample calculations are given for canopy models with up to 20,000 discrete leaves.

Shapes and stability of algebraic nuclear models

NASA Technical Reports Server (NTRS)

Lopez-Moreno, Enrique; Castanos, Octavio

1995-01-01

A generalization of the procedure to study shapes and stability of algebraic nuclear models introduced by Gilmore is presented. One calculates the expectation value of the Hamiltonian with respect to the coherent states of the algebraic structure of the system. Then equilibrium configurations of the resulting energy surface, which depends in general on state variables and a set of parameters, are classified through the Catastrophe theory. For one- and two-body interactions in the Hamiltonian of the interacting Boson model-1, the critical points are organized through the Cusp catastrophe. As an example, we apply this Separatrix to describe the energy surfaces associated to the Rutenium and Samarium isotopes.

A study of mesoscale surface heat and moisture budgets and their relationship to airmass cumulus clouds observed in LANDSAT imagery. [Manhatten, Kansas and Fargo, North Dakota

NASA Technical Reports Server (NTRS)

Merritt, E. S. (Principal Investigator); Sabatini, R. R.; Heitkemper, L.; Hart, W. D.; Hlavka, D. L.

1976-01-01

The author has identified the following significant results. The three budget analyses show a weak correspondence between LANDSAT cloud patterns and elements of the energy and moisture budgets. It was found that a little more energy is contributed by the ground to heat the air in cloudy areas. Improvements are warranted in the budget models and data coverage necessary to describe the environment. These models can serve as a basis for more complex models of surface air heat and moisture exchanges which would utilize readily available meteorological data on a mesoscale.

Multi-functional foot use during running in the zebra-tailed lizard (Callisaurus draconoides).

PubMed

Li, Chen; Hsieh, S Tonia; Goldman, Daniel I

2012-09-15

A diversity of animals that run on solid, level, flat, non-slip surfaces appear to bounce on their legs; elastic elements in the limbs can store and return energy during each step. The mechanics and energetics of running in natural terrain, particularly on surfaces that can yield and flow under stress, is less understood. The zebra-tailed lizard (Callisaurus draconoides), a small desert generalist with a large, elongate, tendinous hind foot, runs rapidly across a variety of natural substrates. We use high-speed video to obtain detailed three-dimensional running kinematics on solid and granular surfaces to reveal how leg, foot and substrate mechanics contribute to its high locomotor performance. Running at ~10 body lengths s(-1) (~1 m s(-1)), the center of mass oscillates like a spring-mass system on both substrates, with only 15% reduction in stride length on the granular surface. On the solid surface, a strut-spring model of the hind limb reveals that the hind foot saves ~40% of the mechanical work needed per step, significant for the lizard's small size. On the granular surface, a penetration force model and hypothesized subsurface foot rotation indicates that the hind foot paddles through fluidized granular medium, and that the energy lost per step during irreversible deformation of the substrate does not differ from the reduction in the mechanical energy of the center of mass. The upper hind leg muscles must perform three times as much mechanical work on the granular surface as on the solid surface to compensate for the greater energy lost within the foot and to the substrate.

Influences of the third and fourth nearest neighbouring interactions on the surface anisotropy of face-centred-cubic metals

NASA Astrophysics Data System (ADS)

Luo, Yongkun; Qin, Rongshan

2014-06-01

The structure and the anisotropic properties of the surfaces of face-centred-cubic (FCC) metals have been studied using the broken-bond model while considering the third and fourth nearest neighbouring (3rd and 4th NN) interactions. The pair potential expressions are obtained using the Rose-Vinet universal potential equation. The model is suitable for calculation of the property of a surface with arbitrary crystallographic orientations and can provide absolute unrelaxed surface energy values using three input parameters, namely the lattice constant, bulk modulus and cohesive energy. These parameters are available for the majority of FCC metals. The numerical results for 7 FCC metals have been obtained and compared with these obtained from ab initio calculations and experimental measurements. Good agreement is observed between the two. Taking into account up to the 4th NN interactions, the overall surface energy anisotropy for FCC metals was found to be between 12% to 16%, and the ratio between the surface energies at (100) and (111) planes was found to be 1.05. These values are less than those reported by conventional calculations but more similar to experimental measurements. It is found that the strength of 3rd and 4th NN interactions differs from one element to another, the Ni and Cu interactions being the most significant while the Au, Pt and Pb interactions are the least significant. This suggests that the polar diagrams of the surface energy of Ni and Cu are different from those of Au, Pt and Pb by showing cusps of the unconventional {110} and high-index {210}, {311} and possibly {135} poles. This provides explanations to the recent experimental observations of the {110}, {210}, {311} and {135} facets in equilibrated Ni and Cu crystallines.

Binary collision model for neon Auger spectra from neon ion bombardment of the aluminum surface

NASA Technical Reports Server (NTRS)

Pepper, S. V.

1986-01-01

A model is developed to account for the angle-resolved Auger spectra from neon ion bombardment of the aluminum surface recently obtained by Pepper and Aron. The neon is assumed to be excited in a single asymmetric neon-aluminum-collision and scattered back into the vacuum where it emits an Auger electron. The velocity of the Auger electron acquires a Doppler shift by virtue of the emission from a moving source. The dependence of the Auger peak shape and energy on the incident ion energy, angle of incidence and on the angle of Auger electron emission with respect to the surface is presented. Satisfactory agreement with the angle resolved experimental observations is obtained. The dependence of the angle-integrated Auger yield on the incident ion energy and angle of incidence is also obtained and shown to be in satisfactory agreement with available experimental evidence.

Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.

PubMed

Vorobjev, Y N; Almagro, J C; Hermans, J

1998-09-01

A new method for calculating the total conformational free energy of proteins in water solvent is presented. The method consists of a relatively brief simulation by molecular dynamics with explicit solvent (ES) molecules to produce a set of microstates of the macroscopic conformation. Conformational energy and entropy are obtained from the simulation, the latter in the quasi-harmonic approximation by analysis of the covariance matrix. The implicit solvent (IS) dielectric continuum model is used to calculate the average solvation free energy as the sum of the free energies of creating the solute-size hydrophobic cavity, of the van der Waals solute-solvent interactions, and of the polarization of water solvent by the solute's charges. The reliability of the solvation free energy depends on a number of factors: the details of arrangement of the protein's charges, especially those near the surface; the definition of the molecular surface; and the method chosen for solving the Poisson equation. Molecular dynamics simulation in explicit solvent relaxes the protein's conformation and allows polar surface groups to assume conformations compatible with interaction with solvent, while averaging of internal energy and solvation free energy tend to enhance the precision. Two recently developed methods--SIMS, for calculation of a smooth invariant molecular surface, and FAMBE, for solution of the Poisson equation via a fast adaptive multigrid boundary element--have been employed. The SIMS and FAMBE programs scale linearly with the number of atoms. SIMS is superior to Connolly's MS (molecular surface) program: it is faster, more accurate, and more stable, and it smooths singularities of the molecular surface. Solvation free energies calculated with these two programs do not depend on molecular position or orientation and are stable along a molecular dynamics trajectory. We have applied this method to calculate the conformational free energy of native and intentionally misfolded globular conformations of proteins (the EMBL set of deliberately misfolded proteins) and have obtained good discrimination in favor of the native conformations in all instances.

Impact of Land Model Depth on Long Term Climate Variability and Change.

NASA Astrophysics Data System (ADS)

Gonzalez-Rouco, J. F.; García-Bustamante, E.; Hagemann, S.; Lorentz, S.; Jungclaus, J.; de Vrese, P.; Melo, C.; Navarro, J.; Steinert, N.

2017-12-01

The available evidence indicates that the simulation of subsurface thermodynamics in current General Circulation Models (GCMs) is not accurate enough due to the land-surface model imposing a zero heat flux boundary condition that is too close to the surface. Shallow land model components distort the amplitude and phase of the heat propagation in the subsurface with implications for energy storage and land-air interactions. Off line land surface model experiments forced with GCM climate change simulations and comparison with borehole temperature profiles indicate there is a large reduction of the energy storage of the soil using the typical shallow land models included in most GCMs. However, the impact of increasing the depth of the soil model in `on-line' GCM simulations of climate variability or climate change has not yet been systematically explored. The JSBACH land surface model has been used in stand alone mode, driven by outputs of the MPIESM to assess the impacts of progressively increasing the depth of the soil model. In a first stage, preindustrial control simulations are developed increasing the lower depth of the zero flux bottom boundary condition placed for temperature at the base of the fifth model layer (9.83 m) down to 294.6 m (layer 9), thus allowing for the bottom layers to reach equilibrium. Starting from piControl conditions, historical and scenario simulations have been performed since 1850 yr. The impact of increasing depths on the subsurface layer temperatures is analysed as well as the amounts of energy involved. This is done also considering permafrost processes (freezing and thawing). An evaluation on the influence of deepening the bottom boundary on the simulation of low frequency variability and temperature trends is provided.

Effect of Coulomb collision on the negative ion extraction mechanism in negative ion sources.

PubMed

Goto, I; Miyamoto, K; Nishioka, S; Mattei, S; Lettry, J; Abe, S; Hatayama, A

2016-02-01

To improve the H(-) ion beam optics, it is necessary to understand the energy relaxation process of surface produced H(-) ions in the extraction region of Cs seeded H(-) ion sources. Coulomb collisions of charged particles have been introduced to the 2D3V-PIC (two dimension in real space and three dimension in velocity space particle-in-cell) model for the H(-) extraction by using the binary collision model. Due to Coulomb collision, the lower energy part of the ion energy distribution function of H(-) ions has been greatly increased. The mean kinetic energy of the surface produced H(-) ions has been reduced to 0.65 eV from 1.5 eV. It has been suggested that the beam optics of the extracted H(-) ion beam is strongly affected by the energy relaxation process due to Coulomb collision.

Examples of Level Products Possible from Existing Assets

NASA Technical Reports Server (NTRS)

Quattrochi, Dale A.

2012-01-01

How do patterns of human environmental and infectious diseases respond to leading environmental changes, particularly to urban growth and change and the associated impacts of urbanization? We use HyspIRI high spatial resolution, multispectral, and multitemporal TIR data to track energy balance and energy flux characteristics for changing land covers/land uses through time to provide synoptic views of impacts on surface energy fluxes, emissivity and temperature and HyspIRI data in conjunction with spatial growth models to project land cover/land use changes in the future to assess impacts on natural and human ecosystems. We use multispectral thermal IR land cover maps at a high spatial resolution (60m) on a weekly basis for long-term validation of surface energy responses and changes in emissivity and integration of HyspIRI TIR data with spatial modeling to assess changes in land cover/land use through time and subsequent changes in thermal energy responses

First principles investigation of heterogeneous catalysis on metal oxide surfaces

NASA Astrophysics Data System (ADS)

Ghoussoub, Mireille

Metal oxides possess unique electronic and structural properties that render them highly favourable for applications in heterogeneous catalysis. In this study, computational atomistic modelling based on Density Functional Theory was used to investigate the reduction of carbon dioxide over hydroxylated indium oxide nanoparticles, as well at the activation of methane over oxygen-covered bimetallic surfaces. The first study employed metadynamics-biased ab initio molecular dynamics to obtain the free energy surface of the various reaction steps at finite temperature. In the second study, the nudged elastic band method was used to probe the C-H activation mechanisms for different surface configurations. In both cases, activation energies, reaction energies, transition state structures, and charge analysis results are used to explain the underlying mechanistic pathways.

Measurements and Modeling of Turbulent Fluxes during Persistent Cold Air Pool Events in Salt Lake Valley, Utah

NASA Astrophysics Data System (ADS)

Ivey, C. E.; Sun, X.; Holmes, H.

2017-12-01

Land surface processes are important in meteorology and climate research since they control the partitioning of surface energy and water exchange at the earth's surface. The surface layer is coupled to the planetary boundary layer (PBL) by surface fluxes, which serve as sinks or sources of energy, moisture, momentum, and atmospheric pollutants. Quantifying the surface heat and momentum fluxes at the land-atmosphere interface, especially for different surface land cover types, is important because they can further influence the atmospheric dynamics, vertical mixing, and transport processes that impact local, regional, and global climate. A cold air pool (CAP) forms when a topographic depression (i.e., valley) fills with cold air, where the air in the stagnant layer is colder than the air aloft. Insufficient surface heating, which is not able to sufficiently erode the temperature inversion that forms during the nighttime stable boundary layer, can lead to the formation of persistent CAPs during wintertime. These persistent CAPs can last for days, or even weeks, and are associated with increased air pollution concentrations. Thus, realistic simulations of the land-atmosphere exchange are meaningful to achieve improved predictions of the accumulation, transport, and dispersion of air pollution concentrations. The focus of this presentation is on observations and modeling results using turbulence data collected in Salt Lake Valley, Utah during the 2010-2011 wintertime Persistent Cold Air Pool Study (PCAPS). Turbulent fluxes and the surface energy balance over seven land use types are quantified. The urban site has an energy balance ratio (EBR) larger than one (1.276). Negative Bowen ratio (-0.070) is found at the cropland site. In addition to turbulence observations, half-hourly WRF simulated net radiation, latent heat, sensible heat, ground heat fluxes during one persistent CAP event are evaluated using the PCAPS observations. The results show that sensible and latent heat fluxes during the CAP event are overestimated. The sensitivity of WRF results to large-scale forcing datasets, PBL schemes and land surface models (LSMs) are also investigated. The optimal WRF configuration for simulating surface turbulent fluxes and atmospheric mixing during CAP events is determined.

Experimental study of the impact of large-scale wind farms on land-atmosphere exchanges

NASA Astrophysics Data System (ADS)

Zhang, wei; Markfort, Corey; Porté-Agel, Fernando

2013-04-01

Wind energy is one of the fastest growing sources of renewable energy world-wide, and it is expected that many more large-scale wind farms will be built and cover a significant portion of land and ocean surfaces. By extracting kinetic energy from the atmospheric boundary layer and converting it to electricity, wind farms may affect the transport of momentum, heat, moisture and trace gases (e.g. CO2) between the atmosphere and the land surface locally and globally. Understanding wind farm-atmosphere interactions and subsequent environmental impacts are complicated by the effects of turbine array configuration, wind farm size, land-surface characteristics and atmospheric thermal stability. In particular, surface scalar flux is influenced by wind farms and needs to be appropriately parameterized in meso-scale and/or high-resolution numerical models. Wind-tunnel experiments of model wind farms with perfectly aligned and staggered configurations, having the same turbine distribution density, were conducted in a neutral turbulent boundary layer with a surface heat source. Turbulent flow and fluxes over and through the wind farm were measured using a custom x-wire/cold-wire anemometer; and surface scalar flux was measured with an array of surface-mounted heat flux sensors within the quasi-developed flow regime. Although the overall surface heat flux change produced by the wind farms was found to be small, with a net reduction of 4% for the staggered wind farm and nearly zero for the aligned wind farm, the highly heterogeneous spatial distribution of the surface heat flux, dependent on wind farm layout, is significant. The difference between the minimum and maximum surface heat fluxes could be up to 12% and 7% in aligned and staggered wind farms, respectively. This finding is important for planning intensive agriculture practices and optimizing agricultural land use with regard to wind energy project development. The well-controlled wind-tunnel experiments presented here also provide a first comprehensive dataset on turbulent flow and scalar transport in wind farms, which can be further used to develop and validate new parameterizations for surface scalar fluxes in numerical models.

A simple model of the effect of ocean ventilation on ocean heat uptake

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

Nadiga, Balasubramanya T.; Urban, Nathan Mark

Presentation includes slides on Earth System Models vs. Simple Climate Models; A Popular SCM: Energy Balance Model of Anomalies; On calibrating against one ESM experiment, the SCM correctly captures that ESM's surface warming response with other forcings; Multi-Model Analysis: Multiple ESMs, Single SCM; Posterior Distributions of ECS; However In Excess of 90% of TOA Energy Imbalance is Sequestered in the World Oceans; Heat Storage in the Two Layer Model; Heat Storage in the Two Layer Model; Including TOA Rad. Imbalance and Ocean Heat in Calibration Improves Repr., but Significant Errors Persist; Improved Vertical Resolution Does Not Fix Problem; A Seriesmore » of Expts. Confirms That Anomaly-Diffusing Models Cannot Properly Represent Ocean Heat Uptake; Physics of the Thermocline; Outcropping Isopycnals and Horizontally-Averaged Layers; Local interactions between outcropping isopycnals leads to non-local interactions between horizontally-averaged layers; Both Surface Warming and Ocean Heat are Well Represented With Just 4 Layers; A Series of Expts. Confirms That When Non-Local Interactions are Allowed, the SCMs Can Represent Both Surface Warming and Ocean Heat Uptake; and Summary and Conclusions.« less

Maximum spreading of liquid drop on various substrates with different wettabilities

NASA Astrophysics Data System (ADS)

Choudhury, Raihan; Choi, Junho; Yang, Sangsun; Kim, Yong-Jin; Lee, Donggeun

2017-09-01

This paper describes a novel model developed for a priori prediction of the maximal spread of a liquid drop on a surface. As a first step, a series of experiments were conducted under precise control of the initial drop diameter, its falling height, roughness, and wettability of dry surfaces. The transient liquid spreading was recorded by a high-speed camera to obtain its maximum spreading under various conditions. Eight preexisting models were tested for accurate prediction of the maximum spread; however, most of the model predictions were not satisfactory except one, in comparison with our experimental data. A comparative scaling analysis of the literature models was conducted to elucidate the condition-dependent prediction characteristics of the models. The conditioned bias in the predictions was mainly attributed to the inappropriate formulations of viscous dissipation or interfacial energy of liquid on the surface. Hence, a novel model based on energy balance during liquid impact was developed to overcome the limitations of the previous models. As a result, the present model was quite successful in predicting the liquid spread in all the conditions.

Exploring the Effect of Climate Perturbations on Water Availability for Renewable Energy Development in the Indian Wells Valley, California

NASA Astrophysics Data System (ADS)

Rey, David M.

Energy and water are connected through the water-use cycle (e.g. obtaining, transporting, and treating water) and thermoelectric energy generation, which converts heat to electricity via steam-driven turbines. As the United States implements more renewable energy technologies, quantifying the relationships between energy, water, and land-surface impacts of these implementations will provide policy makers the strengths and weaknesses of different renewable energy options. In this study, a MODFLOW model of the Indian Wells Valley (IWV), in California, was developed to capture the water, energy, and land-surface impacts of potential proposed 1) solar, 2) wind, and 3) biofuel implementations. The model was calibrated to pre-existing groundwater head data from 1985 to present to develop a baseline model before running two-year predictive scenarios for photovoltaic (PV), concentrating solar power (CSP), wind, and biofuel implementations. Additionally, the baseline model was perturbed by decreasing mountain front recharge values by 5%, 10%, and 15%, simulating potential future system perturbations under a changing climate. These potential future conditions were used to re-run each implementation scenario. Implementation scenarios were developed based on population, typical energy use per person, existing land-use and land-cover type within the IWV, and previously published values for water use, surface-area use, and energy-generation potential for each renewable fuel type. The results indicate that the quantity of water needed, localized drawdown from pumping water to meet implementation demands, and generation efficiency are strongly controlled by the fuel type, as well as the energy generating technology and thermoelectric technologies implemented. Specifically, PV and wind-turbine (WT) implementations required less than 1% of the estimated annual aquifer recharge, while technologies such as biofuels and CSP, which rely on thermoelectric generation, ranged from 3% to 20%. As modeled groundwater elevations declined in the IWV, the net generation (i.e. energy produced - energy used) of each renewable energy implementation decreased due a higher energy cost for pumping groundwater. The loss in efficiency was minimal for PV and wind solutions, with maximum changes in the drawdown being less than 10 m; however, for CSP and biofuel implementations drawdowns over 50 m were observed at the pumping well, resulting in electrical generation efficiency losses between 4% and 50% over a two-year period. It was concluded that PV would be the best balance between water and land-use for the IWV, or other groundwater dependent Basin and Range settings. In areas with limited water resources but abundant available land for implementation, WT solutions would have the smallest hydrologic impact. The impact of renewable scenarios was highly variable across and within differing fuel types, with the potential for larger negative impacts under a changing climate in areas with no perennial surface water.

Origin of the Energy Barrier to Chemical Reactions of O2 on Al(111): Evidence for Charge Transfer, Not Spin Selection

DTIC Science & Technology

2012-11-08

change of O2 spin, at the barrier [Fig. 3]; i.e., the corresponding diabatic surfaces cross. Far from the Al surface, the triplet state is...previous theoretical models, in particular nonadiabatic [17] or diabatic [16] approaches, which also find an energy barrier consistent with experiment...crossings of different diabatic O2 spin configuration sur- faces are accommodated by small spin fluctuations within the metal surface. For parallel

On the theory of compliant wall drag reduction in turbulent boundary layers

NASA Technical Reports Server (NTRS)

Ash, R. L.

1974-01-01

A theoretical model has been developed which can explain how the motion of a compliant wall reduces turbulent skin friction drag. Available experimental evidence at low speeds has been used to infer that a compliant surface selectively removes energy from the upper frequency range of the energy containing eddies and through resulting surface motions can produce locally negative Reynolds stresses at the wall. The theory establishes a preliminary amplitude and frequency criterion as the basis for designing effective drag reducing compliant surfaces.

Effect of mechanical denaturation on surface free energy of protein powders.

PubMed

Mohammad, Mohammad Amin; Grimsey, Ian M; Forbes, Robert T; Blagbrough, Ian S; Conway, Barbara R

2016-10-01

Globular proteins are important both as therapeutic agents and excipients. However, their fragile native conformations can be denatured during pharmaceutical processing, which leads to modification of the surface energy of their powders and hence their performance. Lyophilized powders of hen egg-white lysozyme and β-galactosidase from Aspergillus oryzae were used as models to study the effects of mechanical denaturation on the surface energies of basic and acidic protein powders, respectively. Their mechanical denaturation upon milling was confirmed by the absence of their thermal unfolding transition phases and by the changes in their secondary and tertiary structures. Inverse gas chromatography detected differences between both unprocessed protein powders and the changes induced by their mechanical denaturation. The surfaces of the acidic and basic protein powders were relatively basic, however the surface acidity of β-galactosidase was higher than that of lysozyme. Also, the surface of β-galactosidase powder had a higher dispersive energy compared to lysozyme. The mechanical denaturation decreased the dispersive energy and the basicity of the surfaces of both protein powders. The amino acid composition and molecular conformation of the proteins explained the surface energy data measured by inverse gas chromatography. The biological activity of mechanically denatured protein powders can either be reversible (lysozyme) or irreversible (β-galactosidase) upon hydration. Our surface data can be exploited to understand and predict the performance of protein powders within pharmaceutical dosage forms. Copyright © 2016 Elsevier B.V. All rights reserved.

Biogenic Emission Inventories: Scaling Local Biogenic Measurements to Regions

NASA Astrophysics Data System (ADS)

Lamb, B.; Pressley, S.; Westberg, H.; Guenther, A.

2002-12-01

Biogenic Hydrocarbons, such as isoprene, are important trace gas species that are naturally emitted by vegetation and that affect the oxidative capacity of the atmosphere. Biogenic emissions are regulated by many environmental variables; the most important variables are thought to be temperature and light. Long-term isoprene flux measurements are useful for verifying existing canopy models and exploring other correlations between isoprene fluxes and environmental parameters. Biogenic Emission Models, such as BEIS (Biogenic Emission Inventory System) rely on above canopy environmental parameters and below canopy scaling factors to estimate canopy scale biogenic hydrocarbon fluxes. Other models, which are more complex, are coupled micrometeorological and physiological modules that provide feedback mechanisms present in a canopy environment. These types of models can predict biogenic emissions well, however, the required input is extensive, and for regional applications, they can be cumbersome. This paper presents analyses based on long-term isoprene flux measurements that have been collected since 1999 at the AmeriFlux site located at the University of Michigan Biological Station (UMBS) as part of the Program for Research on Oxidants: PHotochemistry, Emissions, and Transport (PROPHET). The goals of this research were to explore a potential relationship between the surface energy budget (primarily sensible heat flux) and isoprene emissions. Our hypothesis is that the surface energy flux is a better model parameter for isoprene emissions at the canopy scale than temperature and light levels, and the link to the surface energy budget will provide a significant improvement in isoprene emission models. Preliminary results indicate a significant correlation between daily isoprene emissions and sensible heat fluxes for a predominantly aspen/oak stand located in northern Michigan. Since surface energy budgets are an integral part of mesoscale meteorological models, this could potentially be a useful tool for including biogenic emissions into regional atmospheric models. Comparison of measured isoprene fluxes with current BEIS estimates will also be shown as an example of where emission inventories currently stand.

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

Habte, A.; Sengupta, M.; Wilcox, S.

Models to compute Global Horizontal Irradiance (GHI) and Direct Normal Irradiance (DNI) have been in development over the last 3 decades. These models can be classified as empirical or physical, based on the approach. Empirical models relate ground based observations with satellite measurements and use these relations to compute surface radiation. Physical models consider the radiation received from the earth at the satellite and create retrievals to estimate surface radiation. While empirical methods have been traditionally used for computing surface radiation for the solar energy industry the advent of faster computing has made operational physical models viable. The Global Solarmore » Insolation Project (GSIP) is an operational physical model from NOAA that computes GHI using the visible and infrared channel measurements from the GOES satellites. GSIP uses a two-stage scheme that first retrieves cloud properties and uses those properties in a radiative transfer model to calculate surface radiation. NREL, University of Wisconsin and NOAA have recently collaborated to adapt GSIP to create a 4 km GHI and DNI product every 30 minutes. This paper presents an outline of the methodology and a comprehensive validation using high quality ground based solar data from the National Oceanic and Atmospheric Administration (NOAA) Surface Radiation (SURFRAD) (http://www.srrb.noaa.gov/surfrad/sitepage.html) and Integrated Surface Insolation Study (ISIS) http://www.srrb.noaa.gov/isis/isissites.html), the Solar Radiation Research Laboratory (SRRL) at National Renewable Energy Laboratory (NREL), and Sun Spot One (SS1) stations.« less

Energy harvesting for self-powered aerostructure actuation

NASA Astrophysics Data System (ADS)

Bryant, Matthew; Pizzonia, Matthew; Mehallow, Michael; Garcia, Ephrahim

2014-04-01

This paper proposes and experimentally investigates applying piezoelectric energy harvesting devices driven by flow induced vibrations to create self-powered actuation of aerostructure surfaces such as tabs, flaps, spoilers, or morphing devices. Recently, we have investigated flow-induced vibrations and limit cycle oscillations due to aeroelastic flutter phenomena in piezoelectric structures as a mechanism to harvest energy from an ambient fluid flow. We will describe how our experimental investigations in a wind tunnel have demonstrated that this harvested energy can be stored and used on-demand to actuate a control surface such as a trailing edge flap in the airflow. This actuated control surface could take the form of a separate and discrete actuated flap, or could constitute rotating or deflecting the oscillating energy harvester itself to produce a non-zero mean angle of attack. Such a rotation of the energy harvester and the associated change in aerodynamic force is shown to influence the operating wind speed range of the device, its limit cycle oscillation (LCO) amplitude, and its harvested power output; hence creating a coupling between the device's performance as an energy harvester and as a control surface. Finally, the induced changes in the lift, pitching moment, and drag acting on a wing model are quantified and compared for a control surface equipped with an oscillating energy harvester and a traditional, static control surface of the same geometry. The results show that when operated in small amplitude LCO the energy harvester adds negligible aerodynamic drag.

Comparison of gas-solid chromatography and MM2 force field molecular binding energies for greenhouse gases on a carbonaceous surface.

PubMed

Rybolt, Thomas R; Bivona, Kevin T; Thomas, Howard E; O'Dell, Casey M

2009-10-01

Gas-solid chromatography was used to determine B(2s) (gas-solid virial coefficient) values for eight molecular adsorbates interacting with a carbon powder (Carbopack B, Supelco). B(2s) values were determined by multiple size variant injections within the temperature range of 313-553 K. The molecular adsorbates included: carbon dioxide (CO(2)); tetrafluoromethane (CF(4)); hexafluoroethane (C(2)F(6)); 1,1-difluoroethane (C(2)H(4)F(2)); 1-chloro-1,1-difluoroethane (C(2)H(3)ClF(2)); dichlorodifluoromethane (CCl(2)F(2)); trichlorofluoromethane (CCl(3)F); and 1,1,1-trichloroethane (C(2)H(3)Cl(3)). Two of these molecules are of special interest because they are "super greenhouse gases". The global warming potential, GWP, for CF(4) is 6500 and for C(2)F(6) is 9200 relative to the reference value of 1 for CO(2). The GWP index considers both radiative blocking and molecular lifetime. For these and other industrial greenhouse gases, adsorptive trapping on a carbonaceous solid, which depends on molecule-surface binding energy, could avoid atmospheric release. The temperature variations of the gas-solid virial coefficients in conjunction with van't Hoff plots were used to find the experimental adsorption energy or binding energy values (E(*)) for each adsorbate. A molecular mechanics based, rough-surface model was used to calculate the molecule-surface binding energy (Ecal(*)) using augmented MM2 parameters. The surface model consisted of parallel graphene layers with two separated nanostructures each containing 17 benzene rings arranged in linear strips. The separation of the parallel nanostructures had been optimized in a prior study to appropriately represent molecule-surface interactions for Carbopack B. Linear regressions of E(*) versus Ecal(*) for the current data set of eight molecules and the same surface model gave E(*)=0.926 Ecal(*) and r(2)=0.956. A combined set of the current and prior Carbopack B adsorbates studied (linear alkanes, branched alkanes, cyclic alkanes, ethers, and halogenated hydrocarbons) gave a data set with 33 molecules and a regression of E(*)=0.991 Ecal(*) and r(2)=0.968. These results indicated a good correlation between the experimental and the MM2 computed molecule-surface binding energies.

The Role of Interface Shape on the Impact Characteristics and Cranial Fracture Patterns Using the Immature Porcine Head Model,.

PubMed

Vaughan, Patrick E; Vogelsberg, Caitlin C M; Vollner, Jennifer M; Fenton, Todd W; Haut, Roger C

2016-09-01

The forensic literature suggests that when adolescents fall onto edged and pointed surfaces, depressed fractures can occur at low energy levels. This study documents impact biomechanics and fracture characteristics of infant porcine skulls dropped onto flat, curved, edged, and focal surfaces. Results showed that the energy needed for fracture initiation was nearly four times higher against a flat surface than against the other surfaces. While characteristic measures of fracture such as number and length of fractures did not vary with impact surface shape, the fracture patterns did depend on impact surface shape. While experimental impacts against the flat surface produced linear fractures initiating at sutural boundaries peripheral to the point of impact (POI), more focal impacts produced depressed fractures initiating at the POI. The study supported case-based forensic literature suggesting cranial fracture patterns depend on impact surface shape and that fracture initiation energy is lower for more focal impacts. © 2016 American Academy of Forensic Sciences.

An adaptive interpolation scheme for molecular potential energy surfaces

NASA Astrophysics Data System (ADS)

Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa

2016-08-01

The calculation of potential energy surfaces for quantum dynamics can be a time consuming task—especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version.

An interactive ocean surface albedo scheme (OSAv1.0): formulation and evaluation in ARPEGE-Climat (V6.1) and LMDZ (V5A)

NASA Astrophysics Data System (ADS)

Séférian, Roland; Baek, Sunghye; Boucher, Olivier; Dufresne, Jean-Louis; Decharme, Bertrand; Saint-Martin, David; Roehrig, Romain

2018-01-01

Ocean surface represents roughly 70 % of the Earth's surface, playing a large role in the partitioning of the energy flow within the climate system. The ocean surface albedo (OSA) is an important parameter in this partitioning because it governs the amount of energy penetrating into the ocean or reflected towards space. The old OSA schemes in the ARPEGE-Climat and LMDZ models only resolve the latitudinal dependence in an ad hoc way without an accurate representation of the solar zenith angle dependence. Here, we propose a new interactive OSA scheme suited for Earth system models, which enables coupling between Earth system model components like surface ocean waves and marine biogeochemistry. This scheme resolves spectrally the various contributions of the surface for direct and diffuse solar radiation. The implementation of this scheme in two Earth system models leads to substantial improvements in simulated OSA. At the local scale, models using the interactive OSA scheme better replicate the day-to-day distribution of OSA derived from ground-based observations in contrast to old schemes. At global scale, the improved representation of OSA for diffuse radiation reduces model biases by up to 80 % over the tropical oceans, reducing annual-mean model-data error in surface upwelling shortwave radiation by up to 7 W m-2 over this domain. The spatial correlation coefficient between modeled and observed OSA at monthly resolution has been increased from 0.1 to 0.8. Despite its complexity, this interactive OSA scheme is computationally efficient for enabling precise OSA calculation without penalizing the elapsed model time.

Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching.

PubMed

Glowacki, David R; Rodgers, W J; Shannon, Robin; Robertson, Struan H; Harvey, Jeremy N

2017-04-28

The extent to which vibrational energy transfer dynamics can impact reaction outcomes beyond the gas phase remains an active research question. Molecular dynamics (MD) simulations are the method of choice for investigating such questions; however, they can be extremely expensive, and therefore it is worth developing cheaper models that are capable of furnishing reasonable results. This paper has two primary aims. First, we investigate the competition between energy relaxation and reaction at 'hotspots' that form on the surface of diamond during the chemical vapour deposition process. To explore this, we developed an efficient reactive potential energy surface by fitting an empirical valence bond model to higher-level ab initio electronic structure theory. We then ran 160 000 NVE trajectories on a large slab of diamond, and the results are in reasonable agreement with experiment: they suggest that energy dissipation from surface hotspots is complete within a few hundred femtoseconds, but that a small fraction of CH 3 does in fact undergo dissociation prior to the onset of thermal equilibrium. Second, we developed and tested a general procedure to formulate and solve the energy-grained master equation (EGME) for surface chemistry problems. The procedure we outline splits the diamond slab into system and bath components, and then evaluates microcanonical transition-state theory rate coefficients in the configuration space of the system atoms. Energy transfer from the system to the bath is estimated using linear response theory from a single long MD trajectory, and used to parametrize an energy transfer function which can be input into the EGME. Despite the number of approximations involved, the surface EGME results are in reasonable agreement with the NVE MD simulations, but considerably cheaper. The results are encouraging, because they offer a computationally tractable strategy for investigating non-equilibrium reaction dynamics at surfaces for a broader range of systems.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'. © 2017 The Authors.

Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching

PubMed Central

Rodgers, W. J.; Shannon, Robin; Robertson, Struan H.; Harvey, Jeremy N.

2017-01-01

The extent to which vibrational energy transfer dynamics can impact reaction outcomes beyond the gas phase remains an active research question. Molecular dynamics (MD) simulations are the method of choice for investigating such questions; however, they can be extremely expensive, and therefore it is worth developing cheaper models that are capable of furnishing reasonable results. This paper has two primary aims. First, we investigate the competition between energy relaxation and reaction at ‘hotspots’ that form on the surface of diamond during the chemical vapour deposition process. To explore this, we developed an efficient reactive potential energy surface by fitting an empirical valence bond model to higher-level ab initio electronic structure theory. We then ran 160 000 NVE trajectories on a large slab of diamond, and the results are in reasonable agreement with experiment: they suggest that energy dissipation from surface hotspots is complete within a few hundred femtoseconds, but that a small fraction of CH3 does in fact undergo dissociation prior to the onset of thermal equilibrium. Second, we developed and tested a general procedure to formulate and solve the energy-grained master equation (EGME) for surface chemistry problems. The procedure we outline splits the diamond slab into system and bath components, and then evaluates microcanonical transition-state theory rate coefficients in the configuration space of the system atoms. Energy transfer from the system to the bath is estimated using linear response theory from a single long MD trajectory, and used to parametrize an energy transfer function which can be input into the EGME. Despite the number of approximations involved, the surface EGME results are in reasonable agreement with the NVE MD simulations, but considerably cheaper. The results are encouraging, because they offer a computationally tractable strategy for investigating non-equilibrium reaction dynamics at surfaces for a broader range of systems. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’. PMID:28320908

A Bayesian Framework for Coupled Estimation of Key Unknown Parameters of Land Water and Energy Balance Equations

NASA Astrophysics Data System (ADS)

Farhadi, L.; Abdolghafoorian, A.

2015-12-01

The land surface is a key component of climate system. It controls the partitioning of available energy at the surface between sensible and latent heat, and partitioning of available water between evaporation and runoff. Water and energy cycle are intrinsically coupled through evaporation, which represents a heat exchange as latent heat flux. Accurate estimation of fluxes of heat and moisture are of significant importance in many fields such as hydrology, climatology and meteorology. In this study we develop and apply a Bayesian framework for estimating the key unknown parameters of terrestrial water and energy balance equations (i.e. moisture and heat diffusion) and their uncertainty in land surface models. These equations are coupled through flux of evaporation. The estimation system is based on the adjoint method for solving a least-squares optimization problem. The cost function consists of aggregated errors on state (i.e. moisture and temperature) with respect to observation and parameters estimation with respect to prior values over the entire assimilation period. This cost function is minimized with respect to parameters to identify models of sensible heat, latent heat/evaporation and drainage and runoff. Inverse of Hessian of the cost function is an approximation of the posterior uncertainty of parameter estimates. Uncertainty of estimated fluxes is estimated by propagating the uncertainty for linear and nonlinear function of key parameters through the method of First Order Second Moment (FOSM). Uncertainty analysis is used in this method to guide the formulation of a well-posed estimation problem. Accuracy of the method is assessed at point scale using surface energy and water fluxes generated by the Simultaneous Heat and Water (SHAW) model at the selected AmeriFlux stations. This method can be applied to diverse climates and land surface conditions with different spatial scales, using remotely sensed measurements of surface moisture and temperature states

New measurements of the sticking coefficient and binding energy of molecules on non-porous amorphous solid water in the submonolayer regime

NASA Astrophysics Data System (ADS)

He, Jiao; Acharyya, Kinsuk; Emtiaz, S. M.; Vidali, Gianfranco

2016-06-01

Sticking and adsorption of molecules on dust grains are two important processes in gas-grain interactions. We accurately measured both the sticking coefficient and the binding energy of several key molecules on the surface of amorphous solid water as a function of coverage.A time-resolved scattering technique was used to measure sticking coefficient of H2, D2, N2, O2, CO, CH4, and CO2 on non-porous amorphous solid water (np-ASW) in the low coverage limit over a wide range of surface temperatures. We found that the time-resolved scattering technique is advantageous over the conventional King-Wells method that underestimates the sticking coefficient. Based on the measured values we suggest a useful general formula of the sticking coefficient as a function of grain temperature and molecule-surface binding energy.We measured the binding energy of N2, CO, O2, CH4, and CO2 on np-ASW, and of N2 and CO on porous amorphous solid water (p-ASW). We were able to measure binding energies down to a fraction of 1% of a layer, thus making these measurements more appropriate for astrochemistry than the existing values. We found that CO2 forms clusters on np-ASW surface even at very low coverage; this may help in explaining the segregation of CO2 in ices. The binding energies of N2, CO, O2, and CH4 on np-ASW decrease with coverage in the submonolayer regime. Their values in the low coverage limit are much higher than what is commonly used in gas-grain models. An empirical formula was used to describe the coverage dependence of the binding energies. We used the newly determined binding energy distributions in a simulation of gas-grain chemistry for cold dense clouds and hot core models. We found that owing to the higher value of desorption energy in the sub-monlayer regime a fraction of all these ices stays much longer and to higher temperature on the grain surface compared to the case using single value energies as currently done in astrochemical models.This work was supported in part by a grant to GV from NSF --- Astronomy & Astrophysics Division (#1311958)

Spatiotemporal variability of water and energy fluxes: TERENO- prealpine hydrometeorological data analysis and inverse modeling with GEOtop and PEST

NASA Astrophysics Data System (ADS)

Soltani, M.; Kunstmann, H.; Laux, P.; Mauder, M.

2016-12-01

In mountainous and prealpine regions echohydrological processes exhibit rapid changes within short distances due to the complex orography and strong elevation gradients. Water- and energy fluxes between the land surface and the atmosphere are crucial drivers for nearly all ecosystem processes. The aim of this research is to analyze the variability of surface water- and energy fluxes by both comprehensive observational hydrometeorological data analysis and process-based high resolution hydrological modeling for a mountainous and prealpine region in Germany. We particularly focus on the closure of the observed energy balance and on the added value of energy flux observations for parameter estimation in our hydrological model (GEOtop) by inverse modeling using PEST. Our study area is the catchment of the river Rott (55 km2), being part of the TERENO prealpine observatory in Southern Germany, and we focus particularly on the observations during the summer episode May to July 2013. We present the coupling of GEOtop and the parameter estimation tool PEST, which is based on the Gauss-Marquardt-Levenberg method, a gradient-based nonlinear parameter estimation algorithm. Estimation of the surface energy partitioning during the data analysis process revealed that the latent heat flux was considered as the main consumer of available energy. The relative imbalance was largest during nocturnal periods. An energy imbalance was observed at the eddy-covariance site Fendt due to either underestimated turbulent fluxes or overestimated available energy. The calculation of the simulated energy and water balances for the entire catchment indicated that 78% of net radiation leaves the catchment as latent heat flux, 17% as sensible heat, and 5% enters the soil in the form of soil heat flux. 45% of the catchment aggregated precipitation leaves the catchment as discharge and 55% as evaporation. Using the developed GEOtop-PEST interface, the hydrological model is calibrated by comparing simulated and observed discharge, soil moisture and -temperature, sensible-, latent-, and soil heat fluxes. A reasonable quality of fit could be achieved. Uncertainty- and covariance analyses are performed, allowing the derivation of confidence intervals for all estimated parameters.

Quasiparticle energy bands and Fermi surfaces of monolayer NbSe2

NASA Astrophysics Data System (ADS)

Kim, Sejoong; Son, Young-Woo

2017-10-01

A quasiparticle band structure of a single layer 2 H -NbSe2 is reported by using first-principles G W calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape when comparing those using conventional mean-field calculation methods. Owing to a broken inversion symmetry in the trigonal prismatic single layer structure, the spin-orbit interaction is included and its impact on the Fermi surface and quasiparticle energy bands are discussed. We also calculate the doping dependent static susceptibilities from the band structures obtained by the mean-field calculation as well as G W calculation with and without spin-orbit interactions. A complete tight-binding model is constructed within the three-band third nearest neighbor hoppings and is shown to reproduce our G W quasiparticle energy bands and Fermi surface very well. Considering variations of the Fermi surface shapes depending on self-energy corrections and spin-orbit interactions, we discuss the formations of charge density wave (CDW) with different dielectric environments and their implications on recent controversial experimental results on CDW transition temperatures.

Modeling Transport of Turbulent Fluxes in a Heterogeneous Urban Canopy Using a Spatially Explicit Energy Balance

NASA Astrophysics Data System (ADS)

Moody, M.; Bailey, B.; Stoll, R., II

2017-12-01

Understanding how changes in the microclimate near individual plants affects the surface energy budget is integral to modeling land-atmosphere interactions and a wide range of near surface atmospheric boundary layer phenomena. In urban areas, the complex geometry of the urban canopy layer results in large spatial deviations of turbulent fluxes further complicating the development of models. Accurately accounting for this heterogeneity in order to model urban energy and water use requires a sub-plant level understanding of microclimate variables. We present analysis of new experimental field data taken in and around two Blue Spruce (Picea pungens) trees at the University of Utah in 2015. The test sites were chosen in order study the effects of heterogeneity in an urban environment. An array of sensors were placed in and around the conifers to quantify transport in the soil-plant-atmosphere continuum: radiative fluxes, temperature, sap fluxes, etc. A spatial array of LEMS (Local Energy Measurement Systems) were deployed to obtain pressure, surrounding air temperature and relative humidity. These quantities are used to calculate the radiative and turbulent fluxes. Relying on measurements alone is insufficient to capture the complexity of microclimate distribution as one reaches sub-plant scales. A spatially-explicit radiation and energy balance model previously developed for deciduous trees was extended to include conifers. The model discretizes the tree into isothermal sub-volumes on which energy balances are performed and utilizes incoming radiation as the primary forcing input. The radiative transfer component of the model yields good agreement between measured and modeled upward longwave and shortwave radiative fluxes. Ultimately, the model was validated through an examination of the full energy budget including radiative and turbulent fluxes through isolated Picea pungens in an urban environment.

Computer Modeling of High-Intensity Cs-Sputter Ion Sources

NASA Astrophysics Data System (ADS)

Brown, T. A.; Roberts, M. L.; Southon, J. R.

The grid-point mesh program NEDLab has been used to computer model the interior of the high-intensity Cs-sputter source used in routine operations at the Center for Accelerator Mass Spectrometry (CAMS), with the goal of improving negative ion output. NEDLab has several features that are important to realistic modeling of such sources. First, space-charge effects are incorporated in the calculations through an automated ion-trajectories/Poissonelectric-fields successive-iteration process. Second, space charge distributions can be averaged over successive iterations to suppress model instabilities. Third, space charge constraints on ion emission from surfaces can be incorporate under Child's Law based algorithms. Fourth, the energy of ions emitted from a surface can be randomly chosen from within a thermal energy distribution. And finally, ions can be emitted from a surface at randomized angles The results of our modeling effort indicate that significant modification of the interior geometry of the source will double Cs+ ion production from our spherical ionizer and produce a significant increase in negative ion output from the source.

Estimating spatially distributed turbulent heat fluxes from high-resolution thermal imagery acquired with a UAV system

PubMed Central

Brenner, Claire; Thiem, Christina Elisabeth; Wizemann, Hans-Dieter; Bernhardt, Matthias; Schulz, Karsten

2017-01-01

ABSTRACT In this study, high-resolution thermal imagery acquired with a small unmanned aerial vehicle (UAV) is used to map evapotranspiration (ET) at a grassland site in Luxembourg. The land surface temperature (LST) information from the thermal imagery is the key input to a one-source and two-source energy balance model. While the one-source model treats the surface as a single uniform layer, the two-source model partitions the surface temperature and fluxes into soil and vegetation components. It thus explicitly accounts for the different contributions of both components to surface temperature as well as turbulent flux exchange with the atmosphere. Contrary to the two-source model, the one-source model requires an empirical adjustment parameter in order to account for the effect of the two components. Turbulent heat flux estimates of both modelling approaches are compared to eddy covariance (EC) measurements using the high-resolution input imagery UAVs provide. In this comparison, the effect of different methods for energy balance closure of the EC data on the agreement between modelled and measured fluxes is also analysed. Additionally, the sensitivity of the one-source model to the derivation of the empirical adjustment parameter is tested. Due to the very dry and hot conditions during the experiment, pronounced thermal patterns developed over the grassland site. These patterns result in spatially variable turbulent heat fluxes. The model comparison indicates that both models are able to derive ET estimates that compare well with EC measurements under these conditions. However, the two-source model, with a more complex treatment of the energy and surface temperature partitioning between the soil and vegetation, outperformed the simpler one-source model in estimating sensible and latent heat fluxes. This is consistent with findings from prior studies. For the one-source model, a time-variant expression of the adjustment parameter (to account for the difference between aerodynamic and radiometric temperature) that depends on the surface-to-air temperature gradient yielded the best agreement with EC measurements. This study showed that the applied UAV system equipped with a dual-camera set-up allows for the acquisition of thermal imagery with high spatial and temporal resolution that illustrates the small-scale heterogeneity of thermal surface properties. The UAV-based thermal imagery therefore provides the means for analysing patterns of LST and other surface properties with a high level of detail that cannot be obtained by traditional remote sensing methods. PMID:28515537

Estimating spatially distributed turbulent heat fluxes from high-resolution thermal imagery acquired with a UAV system.

PubMed

Brenner, Claire; Thiem, Christina Elisabeth; Wizemann, Hans-Dieter; Bernhardt, Matthias; Schulz, Karsten

2017-05-19

In this study, high-resolution thermal imagery acquired with a small unmanned aerial vehicle (UAV) is used to map evapotranspiration (ET) at a grassland site in Luxembourg. The land surface temperature (LST) information from the thermal imagery is the key input to a one-source and two-source energy balance model. While the one-source model treats the surface as a single uniform layer, the two-source model partitions the surface temperature and fluxes into soil and vegetation components. It thus explicitly accounts for the different contributions of both components to surface temperature as well as turbulent flux exchange with the atmosphere. Contrary to the two-source model, the one-source model requires an empirical adjustment parameter in order to account for the effect of the two components. Turbulent heat flux estimates of both modelling approaches are compared to eddy covariance (EC) measurements using the high-resolution input imagery UAVs provide. In this comparison, the effect of different methods for energy balance closure of the EC data on the agreement between modelled and measured fluxes is also analysed. Additionally, the sensitivity of the one-source model to the derivation of the empirical adjustment parameter is tested. Due to the very dry and hot conditions during the experiment, pronounced thermal patterns developed over the grassland site. These patterns result in spatially variable turbulent heat fluxes. The model comparison indicates that both models are able to derive ET estimates that compare well with EC measurements under these conditions. However, the two-source model, with a more complex treatment of the energy and surface temperature partitioning between the soil and vegetation, outperformed the simpler one-source model in estimating sensible and latent heat fluxes. This is consistent with findings from prior studies. For the one-source model, a time-variant expression of the adjustment parameter (to account for the difference between aerodynamic and radiometric temperature) that depends on the surface-to-air temperature gradient yielded the best agreement with EC measurements. This study showed that the applied UAV system equipped with a dual-camera set-up allows for the acquisition of thermal imagery with high spatial and temporal resolution that illustrates the small-scale heterogeneity of thermal surface properties. The UAV-based thermal imagery therefore provides the means for analysing patterns of LST and other surface properties with a high level of detail that cannot be obtained by traditional remote sensing methods.

Study of lysozyme mobility and binding free energy during adsorption on a graphene surface

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

Nakano, C. Masato; Ma, Heng; Wei, Tao, E-mail: twei@lamar.edu

Understanding protein adsorption is a key to the development of biosensors and anti-biofouling materials. Hydration essentially controls the adsorption process on hydrophobic surfaces, but its effect is complicated by various factors. Here, we present an ideal model system to isolate hydration effects—lysozyme adsorption on a flat hydrophobic graphene surface. Our all-atom molecular dynamics and molecular-mechanics/Poisson-Boltzmann surface area computation study reveal that lysozyme on graphene displays much larger diffusivity than in bulk water. Protein's hydration free energy within the first hydration shell is dominated by the protein-water electrostatic interactions and acts as an energy barrier for protein adsorption. On the othermore » hand, the surface tension, especially that from the hydrophobic graphene, can effectively weaken the barrier to promote adsorption.« less

Water Ice Radiolytic O2, H2, and H2O2 Yields for Any Projectile Species, Energy, or Temperature: A Model for Icy Astrophysical Bodies

NASA Astrophysics Data System (ADS)

Teolis, B. D.; Plainaki, C.; Cassidy, T. A.; Raut, U.

2017-10-01

O2, H2, and H2O2 radiolysis from water ice is pervasive on icy astrophysical bodies, but the lack of a self-consistent, quantitative model of the yields of these water products versus irradiation projectile species and energy has been an obstacle to estimating the radiolytic oxidant sources to the surfaces and exospheres of these objects. A major challenge is the wide variation of O2 radiolysis yields between laboratory experiments, ranging over 4 orders of magnitude from 5 × 10-7 to 5 × 10-3 molecules/eV for different particles and energies. We revisit decades of laboratory data to solve this long-standing puzzle, finding an inverse projectile range dependence in the O2 yields, due to preferential O2 formation from an 30 Å thick oxygenated surface layer. Highly penetrating projectile ions and electrons with ranges ≳30 Å are therefore less efficient at producing O2 than slow/heavy ions and low-energy electrons (≲ 400 eV) which deposit most energy near the surface. Unlike O2, the H2O2 yields from penetrating projectiles fall within a comparatively narrow range of (0.1-6) × 10-3 molecules/eV and do not depend on range, suggesting that H2O2 forms deep in the ice uniformly along the projectile track, e.g., by reactions of OH radicals. We develop an analytical model for O2, H2, and H2O2 yields from pure water ice for electrons and singly charged ions of any mass and energy and apply the model to estimate possible O2 source rates on several icy satellites. The yields are upper limits for icy bodies on which surface impurities may be present.

Ab initio quantum mechanical calculation of the reaction probability for the Cl-+PH2Cl→ClPH2+Cl- reaction

NASA Astrophysics Data System (ADS)

Farahani, Pooria; Lundberg, Marcus; Karlsson, Hans O.

2013-11-01

The SN2 substitution reactions at phosphorus play a key role in organic and biological processes. Quantum molecular dynamics simulations have been performed to study the prototype reaction Cl-+PH2Cl→ClPH2+Cl-, using one and two-dimensional models. A potential energy surface, showing an energy well for a transition complex, was generated using ab initio electronic structure calculations. The one-dimensional model is essentially reflection free, whereas the more realistic two-dimensional model displays involved resonance structures in the reaction probability. The reaction rate is almost two orders of magnitude smaller for the two-dimensional compared to the one-dimensional model. Energetic errors in the potential energy surface is estimated to affect the rate by only a factor of two. This shows that for these types of reactions it is more important to increase the dimensionality of the modeling than to increase the accuracy of the electronic structure calculation.

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.

Assessing the performance of dispersionless and dispersion-accounting methods: helium interaction with cluster models of the TiO2(110) surface.

PubMed

de Lara-Castells, María Pilar; Stoll, Hermann; Mitrushchenkov, Alexander O

2014-08-21

As a prototypical dispersion-dominated physisorption problem, we analyze here the performance of dispersionless and dispersion-accounting methodologies on the helium interaction with cluster models of the TiO2(110) surface. A special focus has been given to the dispersionless density functional dlDF and the dlDF+Das construction for the total interaction energy (K. Pernal, R. Podeswa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 2009, 109, 263201), where Das is an effective interatomic pairwise functional form for the dispersion. Likewise, the performance of symmetry-adapted perturbation theory (SAPT) method is evaluated, where the interacting monomers are described by density functional theory (DFT) with the dlDF, PBE, and PBE0 functionals. Our benchmarks include CCSD(T)-F12b calculations and comparative analysis on the nuclear bound states supported by the He-cluster potentials. Moreover, intra- and intermonomer correlation contributions to the physisorption interaction are analyzed through the method of increments (H. Stoll, J. Chem. Phys. 1992, 97, 8449) at the CCSD(T) level of theory. This method is further applied in conjunction with a partitioning of the Hartree-Fock interaction energy to estimate individual interaction energy components, comparing them with those obtained using the different SAPT(DFT) approaches. The cluster size evolution of dispersionless and dispersion-accounting energy components is then discussed, revealing the reduced role of the dispersionless interaction and intramonomer correlation when the extended nature of the surface is better accounted for. On the contrary, both post-Hartree-Fock and SAPT(DFT) results clearly demonstrate the high-transferability character of the effective pairwise dispersion interaction whatever the cluster model is. Our contribution also illustrates how the method of increments can be used as a valuable tool not only to achieve the accuracy of CCSD(T) calculations using large cluster models but also to evaluate the performance of SAPT(DFT) methods for the physically well-defined contributions to the total interaction energy. Overall, our work indicates the excellent performance of a dlDF+Das approach in which the parameters are optimized using the smallest cluster model of the target surface to treat van der Waals adsorbate-surface interactions.

Surveying implicit solvent models for estimating small molecule absolute hydration free energies

PubMed Central

Knight, Jennifer L.

2011-01-01

Implicit solvent models are powerful tools in accounting for the aqueous environment at a fraction of the computational expense of explicit solvent representations. Here, we compare the ability of common implicit solvent models (TC, OBC, OBC2, GBMV, GBMV2, GBSW, GBSW/MS, GBSW/MS2 and FACTS) to reproduce experimental absolute hydration free energies for a series of 499 small neutral molecules that are modeled using AMBER/GAFF parameters and AM1-BCC charges. Given optimized surface tension coefficients for scaling the surface area term in the nonpolar contribution, most implicit solvent models demonstrate reasonable agreement with extensive explicit solvent simulations (average difference 1.0-1.7 kcal/mol and R2=0.81-0.91) and with experimental hydration free energies (average unsigned errors=1.1-1.4 kcal/mol and R2=0.66-0.81). Chemical classes of compounds are identified that need further optimization of their ligand force field parameters and others that require improvement in the physical parameters of the implicit solvent models themselves. More sophisticated nonpolar models are also likely necessary to more effectively represent the underlying physics of solvation and take the quality of hydration free energies estimated from implicit solvent models to the next level. PMID:21735452

Composition and stability of the condensate observed at the Viking Lander 2 site on Mars

NASA Astrophysics Data System (ADS)

Hart, H. M.; Jakosky, B. M.

1986-04-01

Surface energy balance and near-surface temperature data from the Viking Lander 2 site taken during the first winter that condensated were observed and analyzed to determine the relative stability of CO2 and H2O frosts. The CO2 frost stability is calculated with an equilibrium surface energy balance model, i.e., the total energy incident on a frost surface is compared with the blackbody energy emitted by the surface. The energy sources considered were IR emission from the atmosphere, sunlight, and the sensible heat flux from the atmosphere. H2O stability was examined as a function of buoyant diffusion and turbulent mixing processes which could remove saturated near-surface gases. The CO2 frost is found to be sufficiently unstable at the time the condensate was observed on the ground, so all CO2 ice deposited at night would boil away in a few hours of sunlight. CO2 ice would not form during a dust storm. Water frost would be stable during the condensate observations, since sublimation would occur at a rate below 1 micron/day. A stable winter thickness of 10 microns is projected for the water ice.

Composition and stability of the condensate observed at the Viking Lander 2 site on Mars

NASA Technical Reports Server (NTRS)

Hart, H. M.; Jakosky, B. M.

1986-01-01

Surface energy balance and near-surface temperature data from the Viking Lander 2 site taken during the first winter that condensated were observed and analyzed to determine the relative stability of CO2 and H2O frosts. The CO2 frost stability is calculated with an equilibrium surface energy balance model, i.e., the total energy incident on a frost surface is compared with the blackbody energy emitted by the surface. The energy sources considered were IR emission from the atmosphere, sunlight, and the sensible heat flux from the atmosphere. H2O stability was examined as a function of buoyant diffusion and turbulent mixing processes which could remove saturated near-surface gases. The CO2 frost is found to be sufficiently unstable at the time the condensate was observed on the ground, so all CO2 ice deposited at night would boil away in a few hours of sunlight. CO2 ice would not form during a dust storm. Water frost would be stable during the condensate observations, since sublimation would occur at a rate below 1 micron/day. A stable winter thickness of 10 microns is projected for the water ice.

Coordinated field study for CaPE: Analysis of energy and water budgets

NASA Technical Reports Server (NTRS)

Goodman, Steven J.; Duchon, Claude; Kanemasu, Edward T.; Smith, Eric A.; Crosson, William; Laymon, Chip; Luvall, Jeff

1993-01-01

The objectives of this hydrologic cycle study are to understand and model (1) surface energy and land-atmosphere water transfer processes, and (2) interactions between convective storms and surface energy fluxes. A surface energy budget measurement campaign was carried out by an interdisciplinary science team during the period July 8 - August 19, 1991 as part of the Convection and Precipitation/Electrification Experiment (CaPE) in the vicinity of Cape Canaveral, FL. Among the research themes associated with CaPE is the remote estimation of rainfall. Thus, in addition to surface radiation and energy budget measurements, surface mesonet, special radiosonde, precipitation, high-resolution satellite (SPOT) data, geosynchronous (GOES) and polar orbiting (DMSP SSM/I, OLS; NOAA AVHRR) satellite data, and high altitude airplane data (AMPR, MAMS, HIS) were collected. Initial quality control of the seven surface flux station data sets has begun. Ancillary data sets are being collected and assembled for analysis. Browsing of GOES and radar data has begun to classify days as disturbed/undisturbed to identify the larger scale forcing of the pre-convective environment, convection storms and precipitation. The science analysis plan has been finalized and tasks assigned to various investigators.

Saddle-like topological surface states on the T T'X family of compounds (T , T' = Transition metal, X =Si , Ge)

NASA Astrophysics Data System (ADS)

Singh, Bahadur; Zhou, Xiaoting; Lin, Hsin; Bansil, Arun

2018-02-01

Topological nodal-line semimetals are exotic conductors that host symmetry-protected conducting nodal lines in their bulk electronic spectrum and nontrivial drumhead states on the surface. Based on first-principles calculations and an effective model analysis, we identify the presence of topological nodal-line semimetal states in the low crystalline symmetric T T'X family of compounds (T ,T' = transition metal, X = Si or Ge) in the absence of spin-orbit coupling (SOC). Taking ZrPtGe as an exemplar system, we show that owing to small lattice symmetry this material harbors a single nodal line on the ky=0 plane with large energy dispersion and unique drumhead surface state with a saddlelike energy dispersion. When the SOC is included, the nodal line gaps out and the system transitions to a strong topological insulator state with Z2=(1 ;000 ) . The topological surface state evolves from the drumhead surface state via the sharing of its saddlelike energy dispersion within the bulk energy gap. These features differ remarkably from those of the currently known topological surface states in topological insulators such as Bi2Se3 with Dirac-cone-like energy dispersions.

Locating landmarks on high-dimensional free energy surfaces

PubMed Central

Chen, Ming; Yu, Tang-Qing; Tuckerman, Mark E.

2015-01-01

Coarse graining of complex systems possessing many degrees of freedom can often be a useful approach for analyzing and understanding key features of these systems in terms of just a few variables. The relevant energy landscape in a coarse-grained description is the free energy surface as a function of the coarse-grained variables, which, despite the dimensional reduction, can still be an object of high dimension. Consequently, navigating and exploring this high-dimensional free energy surface is a nontrivial task. In this paper, we use techniques from multiscale modeling, stochastic optimization, and machine learning to devise a strategy for locating minima and saddle points (termed “landmarks”) on a high-dimensional free energy surface “on the fly” and without requiring prior knowledge of or an explicit form for the surface. In addition, we propose a compact graph representation of the landmarks and connections between them, and we show that the graph nodes can be subsequently analyzed and clustered based on key attributes that elucidate important properties of the system. Finally, we show that knowledge of landmark locations allows for the efficient determination of their relative free energies via enhanced sampling techniques. PMID:25737545

Influence of the "surface effect" on the segregation parameters of S in Fe(100): A multi-scale modelling and Auger Electron Spectroscopy study

NASA Astrophysics Data System (ADS)

Barnard, P. E.; Terblans, J. J.; Swart, H. C.

2015-12-01

The article takes a new look at the process of atomic segregation by considering the influence of surface relaxation on the segregation parameters; the activation energy (Q), segregation energy (ΔG), interaction parameter (Ω) and the pre-exponential factor (D0). Computational modelling, namely Density Functional Theory (DFT) and the Modified Darken Model (MDM) in conjunction with Auger Electron Spectroscopy (AES) was utilized to study the variation of the segregation parameters for S in the surface region of Fe(100). Results indicate a variation in each of the segregation parameters as a function of the atomic layer under consideration. Values of the segregation parameters varied more dramatically as the surface layer is approached, with atomic layer 2 having the largest deviations in comparison to the bulk values. This atomic layer had the highest Q value and formed the rate limiting step for the segregation of S towards the Fe(100) surface. It was found that the segregation process is influenced by two sets of segregation parameters, those of the surface region formed by atomic layer 2, and those in the bulk material. This article is the first to conduct a full scale investigation on the influence of surface relaxation on segregation and labelled it the "surface effect".

Observing and Modeling Earth's Energy Flows

NASA Astrophysics Data System (ADS)

Stevens, Bjorn; Schwartz, Stephen E.

2012-07-01

This article reviews, from the authors' perspective, progress in observing and modeling energy flows in Earth's climate system. Emphasis is placed on the state of understanding of Earth's energy flows and their susceptibility to perturbations, with particular emphasis on the roles of clouds and aerosols. More accurate measurements of the total solar irradiance and the rate of change of ocean enthalpy help constrain individual components of the energy budget at the top of the atmosphere to within ±2 W m-2. The measurements demonstrate that Earth reflects substantially less solar radiation and emits more terrestrial radiation than was believed even a decade ago. Active remote sensing is helping to constrain the surface energy budget, but new estimates of downwelling surface irradiance that benefit from such methods are proving difficult to reconcile with existing precipitation climatologies. Overall, the energy budget at the surface is much more uncertain than at the top of the atmosphere. A decade of high-precision measurements of the energy budget at the top of the atmosphere is providing new opportunities to track Earth's energy flows on timescales ranging from days to years, and at very high spatial resolution. The measurements show that the principal limitation in the estimate of secular trends now lies in the natural variability of the Earth system itself. The forcing-feedback-response framework, which has developed to understand how changes in Earth's energy flows affect surface temperature, is reviewed in light of recent work that shows fast responses (adjustments) of the system are central to the definition of the effective forcing that results from a change in atmospheric composition. In many cases, the adjustment, rather than the characterization of the compositional perturbation (associated, for instance, with changing greenhouse gas concentrations, or aerosol burdens), limits accurate determination of the radiative forcing. Changes in clouds contribute importantly to this adjustment and thus contribute both to uncertainty in estimates of radiative forcing and to uncertainty in the response. Models are indispensable to calculation of the adjustment of the system to a compositional change but are known to be flawed in their representation of clouds. Advances in tracking Earth's energy flows and compositional changes on daily through decadal timescales are shown to provide both a critical and constructive framework for advancing model development and evaluation.

Two-Layer Variable Infiltration Capacity Land Surface Representation for General Circulation Models

NASA Technical Reports Server (NTRS)

Xu, L.

1994-01-01

A simple two-layer variable infiltration capacity (VIC-2L) land surface model suitable for incorporation in general circulation models (GCMs) is described. The model consists of a two-layer characterization of the soil within a GCM grid cell, and uses an aerodynamic representation of latent and sensible heat fluxes at the land surface. The effects of GCM spatial subgrid variability of soil moisture and a hydrologically realistic runoff mechanism are represented in the soil layers. The model was tested using long-term hydrologic and climatalogical data for Kings Creek, Kansas to estimate and validate the hydrological parameters. Surface flux data from three First International Satellite Land Surface Climatology Project Field Experiments (FIFE) intensive field compaigns in the summer and fall of 1987 in central Kansas, and from the Anglo-Brazilian Amazonian Climate Observation Study (ABRACOS) in Brazil were used to validate the mode-simulated surface energy fluxes and surface temperature.

Image method for induced surface charge from many-body system of dielectric spheres

NASA Astrophysics Data System (ADS)

Qin, Jian; de Pablo, Juan J.; Freed, Karl F.

2016-09-01

Charged dielectric spheres embedded in a dielectric medium provide the simplest model for many-body systems of polarizable ions and charged colloidal particles. We provide a multiple scattering formulation for the total electrostatic energy for such systems and demonstrate that the polarization energy can be rapidly evaluated by an image method that generalizes the image methods for conducting spheres. Individual contributions to the total electrostatic energy are ordered according to the number of polarized surfaces involved, and each additional surface polarization reduces the energy by a factor of (a/R)3ɛ, where a is the sphere radius, R the average inter-sphere separation, and ɛ the relevant dielectric mismatch at the interface. Explicit expressions are provided for both the energy and the forces acting on individual spheres, which can be readily implemented in Monte Carlo and molecular dynamics simulations of polarizable charged spheres, thereby avoiding costly computational techniques that introduce a surface charge distribution that requires numerical solution.

IImage method for induced surface charge from many-body system of dielectric spheres

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

Qin, Jian; de Pablo, Juan J.; Freed, Karl F.

2016-09-28

Charged dielectric spheres embedded in a dielectric medium provide the simplest model for many-body systems of polarizable ions and charged colloidal particles. We provide a multiple scattering formulation for the total electrostatic energy for such systems and demonstrate that the polarization energy can be rapidly evaluated by an image method that generalizes the image methods for conducting spheres. Individual contributions to the total electrostatic energy are ordered according to the number of polarized surfaces involved, and each additional surface polarization reduces the energy by a factor of (a/R)(3) epsilon, where a is the sphere radius, R the average inter-sphere separation,more » and. the relevant dielectric mismatch at the interface. Explicit expressions are provided for both the energy and the forces acting on individual spheres, which can be readily implemented in Monte Carlo and molecular dynamics simulations of polarizable charged spheres, thereby avoiding costly computational techniques that introduce a surface charge distribution that requires numerical solution.« less

Characterizing near-surface elemental layering on Mars using gamma-ray spectroscopy: A proof-of-principle experiment

NASA Astrophysics Data System (ADS)

Peplowski, Patrick N.; Wilson, Jack T.; Beck, Andrew W.; Burks, Morgan; Goldsten, John O.; Lawrence, David J.

2018-01-01

Gamma-ray spectroscopy investigations characterize the chemical composition of planetary surfaces by measuring element-characteristic gamma rays with energies of ∼100 keV to ∼9 MeV. Over this energy range, the mean free path of a gamma ray varies from about 1 to 25 cm, therefore gamma-ray measurements sample subsurface composition. Many elements emit gamma rays at multiple, often widely spaced energies, so gamma-ray measurements can in principle also be used to identify depth-dependent variations in subsurface composition. We report results from laboratory measurements and radiation transport modeling designed to demonstrate this capability. The laboratory measurements verified the presence of depth-dependent gamma-ray signatures, and were then used to benchmark radiation transport simulations that were used to model realistic Mars-like scenarios. The models indicate that compositionally distinct subsurface deposits, buried to depths of ∼80 cm (125 g/cm2), can be identified using gamma-ray measurements. Going beyond identification to characterization (burial depth, relative composition of the layers) of the deposits requires knowledge of the vertical and horizontal variability in the water content of the near-surface surface materials, the local Galactic Cosmic Ray environment (magnitude and energy distribution), the depth-dependent neutron flux, gamma-ray production cross sections, and knowledge of the composition and column density of the atmosphere. The results of our experiments and models provided a basis for examining the utility of using orbiter- and lander-based gamma-ray measurements to identify subsurface deposits on Mars.

Designing Energy-Efficient Heat Exchangers--- Creating Micro-Channels on the Aluminum Fin Surface

NASA Astrophysics Data System (ADS)

Ying, Jia; Sommers, Andrew; Eid, Khalid

2010-03-01

In this research, a method for patterning micro-channels on aluminum surfaces is described for the purpose of exploiting those features to affect the surface wettability. Minimizing water retention on aluminum is important in the design of energy-efficient heat exchangers because water retention can deteriorate the performance of such devices. It increases the air-side pressure drop and can decrease the sensible heat transfer coefficient thereby increasing energy consumption and contributing to higher pollution levels in the environment. Photolithography is used to create the micro-scale channels and a hydrophobic polymer is used to reduce the surface energy of the aluminum plates. Droplets are both injected on the surface using a micro-syringe and condensed on the surface using an environmentally-controlled chamber. A ram'e-hart goniometer is used to determine the advancing and receding contact angles of water droplets on these modified surfaces, and a tilt-table assembly is used to measure the critical inclination angle for sliding. Our results show that droplets placed on these patterned surfaces not only have significantly lower critical inclination angles for sliding but are easier to remove from the surface at low air flow rates. Efforts to model the onset of droplet movement on these surfaces using a simple force balance relationship are currently underway.

Resonance energy transfer: Dye to metal nanoparticles

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

Wari, M. N.; Pujar, G. H.; Inamdar, S. R., E-mail: him-lax3@yahoo.com

2015-06-24

In the present study, surface energy transfer (SET) from Coumarin 540A (C540 A) to Gold nanoparticle (Au) is demonstrated. The observed results show pronounced effect on the photoluminescence intensity and shortening of the lifetime of Coumarin 540A upon interaction with the spherical gold nanoparticle, also there are measured effects on radiative rate of the dye. Experimental results are analyzed with fluorescence resonance energy transfer (FRET) and SET theories. The results obtained from distance-dependent quenching provide experimental evidence that the efficiency curve slope and distance of quenching is best modeled by surface energy transfer process.

Modelling gas dynamics in 1D ducts with abrupt area change

NASA Astrophysics Data System (ADS)

Menina, R.; Saurel, R.; Zereg, M.; Houas, L.

2011-09-01

Most gas dynamic computations in industrial ducts are done in one dimension with cross-section-averaged Euler equations. This poses a fundamental difficulty as soon as geometrical discontinuities are present. The momentum equation contains a non-conservative term involving a surface pressure integral, responsible for momentum loss. Definition of this integral is very difficult from a mathematical standpoint as the flow may contain other discontinuities (shocks, contact discontinuities). From a physical standpoint, geometrical discontinuities induce multidimensional vortices that modify the surface pressure integral. In the present paper, an improved 1D flow model is proposed. An extra energy (or entropy) equation is added to the Euler equations expressing the energy and turbulent pressure stored in the vortices generated by the abrupt area variation. The turbulent energy created by the flow-area change interaction is determined by a specific estimate of the surface pressure integral. Model's predictions are compared with 2D-averaged results from numerical solution of the Euler equations. Comparison with shock tube experiments is also presented. The new 1D-averaged model improves the conventional cross-section-averaged Euler equations and is able to reproduce the main flow features.

Surface wave energy absorption by a partially submerged bio-inspired canopy.

PubMed

Nové-Josserand, C; Castro Hebrero, F; Petit, L-M; Megill, W M; Godoy-Diana, R; Thiria, B

2018-03-27

Aquatic plants are known to protect coastlines and riverbeds from erosion by damping waves and fluid flow. These flexible structures absorb the fluid-borne energy of an incoming fluid by deforming mechanically. In this paper we focus on the mechanisms involved in these fluid-elasticity interactions, as an efficient energy harvesting system, using an experimental canopy model in a wave tank. We study an array of partially-submerged flexible structures that are subjected to the action of a surface wave field, investigating in particular the role of spacing between the elements of the array on the ability of our system to absorb energy from the flow. The energy absorption potential of the canopy model is examined using global wave height measurements for the wave field and local measurements of the elastic energy based on the kinematics of each element of the canopy. We study different canopy arrays and show in particular that flexibility improves wave damping by around 40%, for which half is potentially harvestable.

Simulations of horizontal roll vortex development above lines of extreme surface heating

Treesearch

W.E. Heilman; J.D. Fast

1992-01-01

A two-dimensional, nonhydrostatic, coupled, earth/atmospheric model has been used to simulate mean and turbulent atmospheric characteristics near lines of extreme surface heating. Prognostic equations are used to solve for the horizontal and vertical wind components, potential temperature, and turbulent kinetic energy (TKE). The model computes nonhydrostatic pressure...

Assessing the effects of the Great Eastern China urbanization on the East Asian summer monsoon by coupling an urban canopy model with a Regional Climate Model

NASA Astrophysics Data System (ADS)

Liu, Z.; Xue, Y.; Liu, S.; Oleson, K. W.

2012-12-01

The urbanization causes one of the most significant land cover changes. Especially over the eastern China from Beijing to Shanghai, the great urbanization occurs during the past half century.It modifies the physical characteristics of land surface, including land surface albedo, surface roughness length and aerodynamicresistanceand thermodynamic conduction over land. All of these play very important role in regional climate change. Afteremploying several WRF/Urban models to tests land use and land cover change(LUCC) caused by urbanization in East Asia, we decided to introducea urban canopy submodule,the Community Land surface Model urban scheme(CLMU)to the WRF and coupled with the WRF-SSiB3 regional climate model. The CLMU and SSIB share the similar principal to treat the surface energy and water balances and aerodynamic resistance between land and atmosphere. In the urban module, the energy balances on the five surface conditions are considered separately: building roof, sun side building wall, shade side building wall, pervious land surface and impervious road. The surface turbulence calculation is based on Monin-Obukhov similarity theory. We have made further improvements for the urban module. Over each surface condition, a method to calculate sky view factor (SVF) is developed based on the physically process while most urban models simply provide an empirical value for SVF. Our approach along with other improvement in short and long wave radiation transfer improves the accuracy of long-wave and shortwave radiation processing over urban surface. The force-restore approximation is employed to calculate the temperature of each outer surfaces of building. The inner side temperature is used as the restore term and was assigned as a tuning constant. Based on the nature of the force-restore method and our tests, we decide to employ the air mean temperature of last 72 hours as a restore term, which substantially improve the surface energy balance. We evaluate the ability of the newly coupled model by two runs: one without and one with the urban canopy module. The coupled model is integrated from March through September, covering a summer monsoon season. The preliminary results show more significant urban heat island (UHI) effect over urban areas with the urban canopy model. The existence of the UHIs enhances the convection in lower atmosphere, affects the water vapor transportation and precipitation of the surrounding area, consistent with the phenomena that occur in urban areas. We further test the effect of urbanization on the monsoon by introducing two maps, one with and one without urbanization and the effect of the urbanization on the monsoon evolution and low level circulation will be discussed in the presentation.

A corrected model for static and dynamic electromechanical instability of narrow nanotweezers: Incorporation of size effect, surface layer and finite dimensions

NASA Astrophysics Data System (ADS)

Koochi, Ali; Hosseini-Toudeshky, Hossein; Abadyan, Mohamadreza

2018-03-01

Herein, a corrected theoretical model is proposed for modeling the static and dynamic behavior of electrostatically actuated narrow-width nanotweezers considering the correction due to finite dimensions, size dependency and surface energy. The Gurtin-Murdoch surface elasticity in conjunction with the modified couple stress theory is employed to consider the coupling effect of surface stresses and size phenomenon. In addition, the model accounts for the external force corrections by incorporating the impact of narrow width on the distribution of Casimir attraction, van der Waals (vdW) force and the fringing field effect. The proposed model is beneficial for the precise modeling of the narrow nanotweezers in nano-scale.

Molecular models of alginic acid: Interactions with calcium ions and calcite surfaces

NASA Astrophysics Data System (ADS)

Perry, Thomas D.; Cygan, Randall T.; Mitchell, Ralph

2006-07-01

Cation binding by polysaccharides is observed in many environments and is important for predictive environmental modeling, and numerous industrial and food technology applications. The complexities of these cation-organic interactions are well suited for predictive molecular modeling and the analysis of conformation and configuration of polysaccharides and their influence on cation binding. In this study, alginic acid was chosen as a model polymer system and representative disaccharide and polysaccharide subunits were developed. Molecular dynamics simulation of the torsion angles of the ether linkage between various monomeric subunits identified local and global energy minima for selected disaccharides. The simulations indicate stable disaccharide configurations and a common global energy minimum for all disaccharide models at Φ = 274 ± 7°, Ψ = 227 ± 5°, where Φ and Ψ are the torsion angles about the ether linkage. The ability of disaccharide subunits to bind calcium ions and to associate with the (101¯4) surface of calcite was also investigated. Molecular models of disaccharide interactions with calcite provide binding energy differences for conformations that are related to the proximity and residence densities of the electron-donating moieties with calcium ions on the calcite surface, which are controlled, in part, by the torsion of the ether linkage between monosaccharide units. Dynamically optimized configurations for polymer alginate models with calcium ions were also derived.

Evapotranspiration and canopy resistance at an undeveloped prairie in a humid subtropical climate

USGS Publications Warehouse

Bidlake, W.R.

2002-01-01

Reliable estimates of evapotranspiration from areas of wildland vegetation are needed for many types of water-resource investigations. However, little is known about surface fluxes from many areally important vegetation types, and relatively few comparisons have been made to examine how well evapotranspiration models can predict evapotranspiration for soil-, climate-, or vegetation-types that differ from those under which the models have been calibrated. In this investigation at a prairie site in west-central Florida, latent heat flux (??E) computed from the energy balance and alternatively by eddy covariance during a 15-month period differed by 4 percent and 7 percent on hourly and daily time scales, respectively. Annual evapotranspiration computed from the energy balance and by eddy covariance were 978 and 944 mm, respectively. An hourly Penman-Monteith (PM) evapotranspiration model with stomatal control predicated on water-vapor-pressure deficit at canopy level, incoming solar radiation intensity, and soil water deficit was developed and calibrated using surface fluxes from eddy covariance. Model-predicted ??E agreed closely with ??E computed from the energy balance except when moisture from dew or precipitation covered vegetation surfaces. Finally, an hourly PM model developed for an Amazonian pasture predicted ??E for the Florida prairie with unexpected reliability. Additional comparisons of PM-type models that have been developed for differing types of short vegetation could aid in assessing interchangeability of such models.

Effects of spatial and temporal resolution on simulated feedbacks from polygonal tundra.

NASA Astrophysics Data System (ADS)

Coon, E.; Atchley, A. L.; Painter, S. L.; Karra, S.; Moulton, J. D.; Wilson, C. J.; Liljedahl, A.

2014-12-01

Earth system land models typically resolve permafrost regions at spatial resolutions grossly larger than the scales of topographic variation. This observation leads to two critical questions: How much error is introduced by this lack of resolution, and what is the effect of this approximation on other coupled components of the Earth system, notably the energy balance and carbon cycle? Here we use the Arctic Terrestrial Simulator (ATS) to run micro-topography resolving simulations of polygonal ground, driven by meteorological data from Barrow, AK, to address these questions. ATS couples surface and subsurface processes, including thermal hydrology, surface energy balance, and a snow model. Comparisons are made between one-dimensional "column model" simulations (similar to, for instance, CLM or other land models typically used in Earth System models) and higher-dimensional simulations which resolve micro-topography, allowing for distributed surface runoff, horizontal flow in the subsurface, and uneven snow distribution. Additionally, we drive models with meteorological data averaged over different time scales from daily to weekly moving windows. In each case, we compare fluxes important to the surface energy balance including albedo, latent and sensible heat fluxes, and land-to-atmosphere long-wave radiation. Results indicate that spatial topography variation and temporal variability are important in several ways. Snow distribution greatly affects the surface energy balance, fundamentally changing the partitioning of incoming solar radiation between the subsurface and the atmosphere. This has significant effects on soil moisture and temperature, with implications for vegetation and decomposition. Resolving temporal variability is especially important in spring, when early warm days can alter the onset of snowmelt by days to weeks. We show that high-resolution simulations are valuable in evaluating current land models, especially in areas of polygonal ground. This work was supported by LANL Laboratory Directed Research and Development Project LDRD201200068DR and by the The Next-Generation Ecosystem Experiments (NGEE Arctic) project. NGEE-Arctic is supported by the Office of Biological and Environmental Research in the DOE Office of Science. LA-UR-14-26227.

Soil-vegetation-atmosphere energy fluxes: Land Surface Temperature evaluation by Terra/MODIS satellite images

NASA Astrophysics Data System (ADS)

Telesca, V.; Copertino, V. A.; Scavone, G.; Pastore, V.; Dal Sasso, S.

2009-04-01

Most of the hydrological models are by now founded on field and satellite data integration. In fact, the use of remote sensing techniques supplies the frequent lack of field-measured variables and parameters required to apply evaluation models of the hydrological cycle components at a regional scale. These components are very sensitive to the climatic and surface features and conditions. Remote sensing represent a complementary contribution to in situ investigation methodologies, furnishing repeated and real time observations. Naturally, the interest of these techniques is tied up to the existence of a solid correlation among the greatness to evaluate and the remote sensing information obtainable from the images. In this context, satellite remote sensing has become a basic tool since it allows the regular monitoring of extensive areas. Different surface variables and parameters can be extracted from the combination of the multi-spectral information contained in a satellite image. Land Surface Temperature (LST) is a fundamental parameter to estimate most of the components of the hydrological cycle and the soil-atmosphere energy balance, such as the net radiation, the sensible heat flux and the actual evapotranspiration. Besides, LST maps can be used in models for the fire monitoring and prevention. The aim of this work is to realize, exploiting the contribution of the remote sensing, some Land Surface Temperature maps, applying different "Split Windows" algorithms and to compare them with the "Day/Night" LST/MODIS, to select the best algorithm to apply in a Two-Source Energy Balance model (STSEB). Integrated into a rainfall/runoff model, it can contribute to cope with problems of land management for the protection from natural hazards. In particular, the energy balance procedure will be included into a model for the ‘in continuous' simulation and the forecast of floods. Another important application of our model is tied up to the forecast of scenarios connected to drought problems. In this context, they can contribute to the planning and the realization of mitigation interventions for the desertification risk.

Modelling surface energy fluxes over a Dehesa ecosystem using a two-source energy balance model

USDA-ARS?s Scientific Manuscript database

The Dehesa is the most widespread agroforestry land-use system in Europe, covering more than 3 million hectares in the Iberian Peninsula and Greece (Grove and Rackham, 2001; Papanastasis, 2004). It is an agro-silvo-pastural ecosystem consisting of widely-spaced oak trees (mostly Quercus ilex L.), co...

Designing Free Energy Surfaces That Match Experimental Data with Metadynamics

DOE PAGES

White, Andrew D.; Dama, James F.; Voth, Gregory A.

2015-04-30

Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. Previously we introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. We also introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psimore » angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. Finally, the example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model.« less

Designing free energy surfaces that match experimental data with metadynamics.

PubMed

White, Andrew D; Dama, James F; Voth, Gregory A

2015-06-09

Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. We previously introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. In this work, we introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psi angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. The example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model.

Non-linear, non-monotonic effect of nano-scale roughness on particle deposition in absence of an energy barrier: Experiments and modeling

PubMed Central

Jin, Chao; Glawdel, Tomasz; Ren, Carolyn L.; Emelko, Monica B.

2015-01-01

Deposition of colloidal- and nano-scale particles on surfaces is critical to numerous natural and engineered environmental, health, and industrial applications ranging from drinking water treatment to semi-conductor manufacturing. Nano-scale surface roughness-induced hydrodynamic impacts on particle deposition were evaluated in the absence of an energy barrier to deposition in a parallel plate system. A non-linear, non-monotonic relationship between deposition surface roughness and particle deposition flux was observed and a critical roughness size associated with minimum deposition flux or “sag effect” was identified. This effect was more significant for nanoparticles (<1 μm) than for colloids and was numerically simulated using a Convective-Diffusion model and experimentally validated. Inclusion of flow field and hydrodynamic retardation effects explained particle deposition profiles better than when only the Derjaguin-Landau-Verwey-Overbeek (DLVO) force was considered. This work provides 1) a first comprehensive framework for describing the hydrodynamic impacts of nano-scale surface roughness on particle deposition by unifying hydrodynamic forces (using the most current approaches for describing flow field profiles and hydrodynamic retardation effects) with appropriately modified expressions for DLVO interaction energies, and gravity forces in one model and 2) a foundation for further describing the impacts of more complicated scales of deposition surface roughness on particle deposition. PMID:26658159

Non-linear, non-monotonic effect of nano-scale roughness on particle deposition in absence of an energy barrier: Experiments and modeling

NASA Astrophysics Data System (ADS)

Jin, Chao; Glawdel, Tomasz; Ren, Carolyn L.; Emelko, Monica B.

2015-12-01

Deposition of colloidal- and nano-scale particles on surfaces is critical to numerous natural and engineered environmental, health, and industrial applications ranging from drinking water treatment to semi-conductor manufacturing. Nano-scale surface roughness-induced hydrodynamic impacts on particle deposition were evaluated in the absence of an energy barrier to deposition in a parallel plate system. A non-linear, non-monotonic relationship between deposition surface roughness and particle deposition flux was observed and a critical roughness size associated with minimum deposition flux or “sag effect” was identified. This effect was more significant for nanoparticles (<1 μm) than for colloids and was numerically simulated using a Convective-Diffusion model and experimentally validated. Inclusion of flow field and hydrodynamic retardation effects explained particle deposition profiles better than when only the Derjaguin-Landau-Verwey-Overbeek (DLVO) force was considered. This work provides 1) a first comprehensive framework for describing the hydrodynamic impacts of nano-scale surface roughness on particle deposition by unifying hydrodynamic forces (using the most current approaches for describing flow field profiles and hydrodynamic retardation effects) with appropriately modified expressions for DLVO interaction energies, and gravity forces in one model and 2) a foundation for further describing the impacts of more complicated scales of deposition surface roughness on particle deposition.

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.

An investigation of current and future satellite and in-situ data for the remote sensing of the land surface energy balance

NASA Technical Reports Server (NTRS)

Diak, George R.

1994-01-01

This final report from the University of Wisconsin-Madison Cooperative Institute for Meteorological Satellite Studies (CIMSS) summarizes a research program designed to improve our knowledge of the water and energy balance of the land surface through the application of remote sensing and in-situ data sources. The remote sensing data source investigations to be detailed involve surface radiometric ('skin') temperatures and also high-spectral-resolution infrared radiance data from atmospheric sounding instruments projected to be available at the end of the decade, which have shown promising results for evaluating the land-surface water and energy budget. The in-situ data types to be discussed are measurements of the temporal changes of the height of the planetary boundary layer and measurements of air temperature within the planetary boundary layer. Physical models of the land surface, planetary boundary layer and free atmosphere have been used as important tools to interpret the in-situ and remote sensing signals of the surface energy balance. A prototype 'optimal' system for combining multiple data sources into a three-dimensional estimate of the surface energy balance was developed and first results from this system will be detailed. Potential new sources of data for this system and suggested continuation research will also be discussed.

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

PubMed

Marenich, Aleksandr V; Cramer, Christopher J; Truhlar, Donald G

2009-05-07

We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the "D" stands for "density" to denote that the full solute electron density is used without defining partial atomic charges. "Continuum" denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute-solvent boundary. SMD is a universal solvation model, where "universal" denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which a few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonhomogeneous Poisson equation for electrostatics in terms of the integral-equation-formalism polarizable continuum model (IEF-PCM). The cavities for the bulk electrostatic calculation are defined by superpositions of nuclear-centered spheres. The second component is called the cavity-dispersion-solvent-structure term and is the contribution arising from short-range interactions between the solute and solvent molecules in the first solvation shell. This contribution is a sum of terms that are proportional (with geometry-dependent proportionality constants called atomic surface tensions) to the solvent-accessible surface areas of the individual atoms of the solute. The SMD model has been parametrized with a training set of 2821 solvation data including 112 aqueous ionic solvation free energies, 220 solvation free energies for 166 ions in acetonitrile, methanol, and dimethyl sulfoxide, 2346 solvation free energies for 318 neutral solutes in 91 solvents (90 nonaqueous organic solvents and water), and 143 transfer free energies for 93 neutral solutes between water and 15 organic solvents. The elements present in the solutes are H, C, N, O, F, Si, P, S, Cl, and Br. The SMD model employs a single set of parameters (intrinsic atomic Coulomb radii and atomic surface tension coefficients) optimized over six electronic structure methods: M05-2X/MIDI!6D, M05-2X/6-31G, M05-2X/6-31+G, M05-2X/cc-pVTZ, B3LYP/6-31G, and HF/6-31G. Although the SMD model has been parametrized using the IEF-PCM protocol for bulk electrostatics, it may also be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space. This includes, for example, the conductor-like screening algorithm. With the 6-31G basis set, the SMD model achieves mean unsigned errors of 0.6-1.0 kcal/mol in the solvation free energies of tested neutrals and mean unsigned errors of 4 kcal/mol on average for ions with either Gaussian03 or GAMESS.

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

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

Marenich, Aleksandr; Cramer, Christopher J; Truhlar, Donald G

2009-04-30

We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the “D” stands for “density” to denote that the full solute electron density is used without defining partial atomic charges. “Continuum” denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute-solvent boundary. SMD is a universal solvation model, where “universal” denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which amore » few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonhomogeneous Poisson equation for electrostatics in terms of the integral-equation-formalism polarizable continuum model (IEF-PCM). The cavities for the bulk electrostatic calculation are defined by superpositions of nuclear-centered spheres. The second component is called the cavity-dispersion-solvent-structure term and is the contribution arising from short-range interactions between the solute and solvent molecules in the first solvation shell. This contribution is a sum of terms that are proportional (with geometry-dependent proportionality constants called atomic surface tensions) to the solvent-accessible surface areas of the individual atoms of the solute. The SMD model has been parametrized with a training set of 2821 solvation data including 112 aqueous ionic solvation free energies, 220 solvation free energies for 166 ions in acetonitrile, methanol, and dimethyl sulfoxide, 2346 solvation free energies for 318 neutral solutes in 91 solvents (90 nonaqueous organic solvents and water), and 143 transfer free energies for 93 neutral solutes between water and 15 organic solvents. The elements present in the solutes are H, C, N, O, F, Si, P, S, Cl, and Br. The SMD model employs a single set of parameters (intrinsic atomic Coulomb radii and atomic surface tension coefficients) optimized over six electronic structure methods: M05-2X/MIDI!6D, M05-2X/6-31G*, M05-2X/6-31+G**, M05-2X/cc-pVTZ, B3LYP/6-31G*, and HF/6-31G*. Although the SMD model has been parametrized using the IEF-PCM protocol for bulk electrostatics, it may also be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space. This includes, for example, the conductor-like screening algorithm. With the 6-31G* basis set, the SMD model achieves mean unsigned errors of 0.6-1.0 kcal/mol in the solvation free energies of tested neutrals and mean unsigned errors of 4 kcal/mol on average for ions with either Gaussian03 or GAMESS.« less

Remote Sensing of Energy Distribution Characteristics over the Tibet

NASA Astrophysics Data System (ADS)

Shi, J.; Husi, L.; Wang, T.

2017-12-01

The overall objective of our study is to quantify the spatiotemporal characteristics and changes of typical factors dominating water and energy cycles in the Tibet region. Especially, we focus on variables of clouds optical & microphysical parameters, surface shortwave and longwave radiation. Clouds play a key role in the Tibetan region's water and energy cycles. They seriously impact the precipitation, temperature and surface energy distribution. Considering that proper cloud products with relatively higher spatial and temporal sampling and with satisfactory accuracy are serious lacking in the Tibet region, except cloud optical thickness, cloud effective radius and liquid/ice water content, the cloud coverage dynamics at hourly scales also analyzed jointly based on measurements of Himawari-8, and MODIS. Surface radiation, as an important energy source in perturbating the Tibet's evapotranspiration, snow and glacier melting, is a controlling factor in energy balance in the Tibet region. All currently available radiation products in this area are not suitable for regional scale study of water and energy exchange and snow/glacier melting due to their coarse resolution and low accuracies because of cloud and topography. A strategy for deriving land surface upward and downward radiation by fusing optical and microwave remote sensing data is proposed. At the same time, the big topographic effect on the surface radiation are also modelled and analyzed over the Tibet region.

Surface displacements and energy release rates for constant stress drop slip zones in joined elastic quarter spaces

NASA Astrophysics Data System (ADS)

Rodgers, Michael J.; Wen, Shengmin; Keer, Leon M.

2000-08-01

A three-dimensional quasi-static model of faulting in an elastic half-space with a horizontal change of material properties (i.e., joined elastic quarter spaces) is considered. A boundary element method is used with a stress drop slip zone approach so that the fault surface relative displacements as well as the free surface displacements are approximated in elements over their respective domains. Stress intensity factors and free surface displacements are calculated for a variety of cases to show the phenomenological behavior of faulting in such a medium. These calculations showed that the behavior could be distinguished from a uniform half-space. Slip in a stiffer material increases, while slip in a softer material decreases the energy release rate and the free surface displacements. Also, the 1989 Kalapana earthquake was located on the basis of a series of forward searches using this method and leveling data. The located depth is 8 km, which is the closer to the seismically inferred depth than that determined from other models. Finally, the energy release rate, which can be used as a fracture criterion for fracture at this depth, is calculated to be 11.1×106 J m-2.

Tropical Ocean Surface Energy Balance Variability: Linking Weather to Climate Scales

NASA Technical Reports Server (NTRS)

Roberts, J. Brent; Clayson, Carol Anne

2013-01-01

Radiative and turbulent surface exchanges of heat and moisture across the atmosphere-ocean interface are fundamental components of the Earth s energy and water balance. Characterizing the spatiotemporal variability of these exchanges of heat and moisture is critical to understanding the global water and energy cycle variations, quantifying atmosphere-ocean feedbacks, and improving model predictability. These fluxes are integral components to tropical ocean-atmosphere variability; they can drive ocean mixed layer variations and modify the atmospheric boundary layer properties including moist static stability, thereby influencing larger-scale tropical dynamics. Non-parametric cluster-based classification of atmospheric and ocean surface properties has shown an ability to identify coherent weather regimes, each typically associated with similar properties and processes. Using satellite-based observational radiative and turbulent energy flux products, this study investigates the relationship between these weather states and surface energy processes within the context of tropical climate variability. Investigations of surface energy variations accompanying intraseasonal and interannual tropical variability often use composite-based analyses of the mean quantities of interest. Here, a similar compositing technique is employed, but the focus is on the distribution of the heat and moisture fluxes within their weather regimes. Are the observed changes in surface energy components dominated by changes in the frequency of the weather regimes or through changes in the associated fluxes within those regimes? It is this question that the presented work intends to address. The distribution of the surface heat and moisture fluxes is evaluated for both normal and non-normal states. By examining both phases of the climatic oscillations, the symmetry of energy and water cycle responses are considered.

Surface symmetry energy of nuclear energy density functionals

NASA Astrophysics Data System (ADS)

Nikolov, N.; Schunck, N.; Nazarewicz, W.; Bender, M.; Pei, J.

2011-03-01

We study the bulk deformation properties of the Skyrme nuclear energy density functionals (EDFs). Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the role of the surface symmetry energy in nuclei. To this end, we validate the commonly used functional parametrizations against the data on excitation energies of superdeformed band heads in Hg and Pb isotopes and fission isomers in actinide nuclei. After subtracting shell effects, the results of our self-consistent calculations are consistent with macroscopic arguments and indicate that experimental data on strongly deformed configurations in neutron-rich nuclei are essential for optimizing future nuclear EDFs. The resulting survey provides a useful benchmark for further theoretical improvements. Unlike in nuclei close to the stability valley, whose macroscopic deformability hangs on the balance of surface and Coulomb terms, the deformability of neutron-rich nuclei strongly depends on the surface symmetry energy; hence, its proper determination is crucial for the stability of deformed phases of the neutron-rich matter and description of fission rates for r-process nucleosynthesis.

Diaminoethane adsorption and water substitution on hydrated TiO2: a thermochemical study based on first-principles calculations.

PubMed

Hémeryck, Anne; Motta, Alessandro; Swiatowska, Jolanta; Pereira-Nabais, Catarina; Marcus, Philippe; Costa, Dominique

2013-07-14

Epoxy-amines are used as structural adhesives deposited on Ti. The amine adhesion to a Ti surface depends highly on the surface state (oxidation, hydroxylation). Amines may adsorb above preadsorbed water molecules or substitute them to bind directly to surface Ti(4+) Lewis acid sites. The adsorption of a model amine molecule, diaminoethane (DAE), on a model surface, hydrated TiO2-anatase (101) surface, is investigated using Density Functional Theory including Dispersive forces (DFT-D) calculations. DAE adsorption and water substitution by DAE are exothermic processes and turn nearly isoenergetic at high coverage with adsorption-substitution energies around -0.3 eV (including dispersion forces and ZPE). Complementary ab initio molecular dynamics studies also suggest that the formation of an amine-water interaction induces water desorption from the surface at room temperature, a preliminary step towards the amine-Ti bond formation. An atomistic thermodynamic approach is developed to evaluate the interfacial free energy balance of both processes (adsorption and substitution). The main contributions to the energetic balance are dispersive interactions between molecules and the surface on the exergonic side, translational and rotational entropic contributions on the endergonic one. The substitution process is stabilized by 0.55 eV versus the adsorption one when free solvation, rotational and vibrational energies are considered. The main contribution to this free energy gain is due to water solvation. The calculations suggest that in toluene solvent with a water concentration of 10(-4) M or less, a full DAE layer replaces a preadsorbed water layer for a threshold concentration of DAE ≥ 0.1 M.

Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore

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

Park, Jae Woo; Rhee, Young Min, E-mail: ymrhee@postech.ac.kr; Department of Chemistry, Pohang University of Science and Technology

2014-04-28

Simulating molecular dynamics directly on quantum chemically obtained potential energy surfaces is generally time consuming. The cost becomes overwhelming especially when excited state dynamics is aimed with multiple electronic states. The interpolated potential has been suggested as a remedy for the cost issue in various simulation settings ranging from fast gas phase reactions of small molecules to relatively slow condensed phase dynamics with complex surrounding. Here, we present a scheme for interpolating multiple electronic surfaces of a relatively large molecule, with an intention of applying it to studying nonadiabatic behaviors. The scheme starts with adiabatic potential information and its diabaticmore » transformation, both of which can be readily obtained, in principle, with quantum chemical calculations. The adiabatic energies and their derivatives on each interpolation center are combined with the derivative coupling vectors to generate the corresponding diabatic Hamiltonian and its derivatives, and they are subsequently adopted in producing a globally defined diabatic Hamiltonian function. As a demonstration, we employ the scheme to build an interpolated Hamiltonian of a relatively large chromophore, para-hydroxybenzylidene imidazolinone, in reference to its all-atom analytical surface model. We show that the interpolation is indeed reliable enough to reproduce important features of the reference surface model, such as its adiabatic energies and derivative couplings. In addition, nonadiabatic surface hopping simulations with interpolation yield population transfer dynamics that is well in accord with the result generated with the reference analytic surface. With these, we conclude by suggesting that the interpolation of diabatic Hamiltonians will be applicable for studying nonadiabatic behaviors of sizeable molecules.« less

Extinguishment of a Diffusion Flame Over a PMMA Cylinder by Depressurization in Reduced-Gravity

NASA Technical Reports Server (NTRS)

Goldmeer, Jeffrey Scott

1996-01-01

Extinction of a diffusion flame burning over horizontal PMMA (Polymethyl methacrylate) cylinders in low-gravity was examined experimentally and via numerical simulations. Low-gravity conditions were obtained using the NASA Lewis Research Center's reduced-gravity aircraft. The effects of velocity and pressure on the visible flame were examined. The flammability of the burning solid was examined as a function of pressure and the solid-phase centerline temperature. As the solid temperature increased, the extinction pressure decreased, and with a centerline temperature of 525 K, the flame was sustained to 0.1 atmospheres before extinguishing. The numerical simulation iteratively coupled a two-dimensional quasi-steady, gas-phase model with a transient solid-phase model which included conductive heat transfer and surface regression. This model employed an energy balance at the gas/solid interface that included the energy conducted by the gas-phase to the gas/solid interface, Arrhenius pyrolysis kinetics, surface radiation, and the energy conducted into the solid. The ratio of the solid and gas-phase conductive fluxes Phi was a boundary condition for the gas-phase model at the solid-surface. Initial simulations modeled conditions similar to the low-gravity experiments and predicted low-pressure extinction limits consistent with the experimental limits. Other simulations examined the effects of velocity, depressurization rate and Phi on extinction.

Measurement of evapotranspiration with combined reflective and thermal infrared radiance observations

NASA Technical Reports Server (NTRS)

Hope, Allen S.

1993-01-01

The broad goal of the research summarized in this report was 'To facilitate the evaluation of regional evapotranspiration (ET) through the combined use of solar reflective and thermal infrared radiance observations.' The specific objectives stated by Goward and Hope (1986) were to: (1) investigate the nature of the relationship between surface temperature (T(sub S)) and the normalized difference vegetation index (NDVI) and develop an understanding of this relationship in terms of energy exchange processes, particularly latent flux heat (LE); (2) develop procedures to estimate large area LE using combined T(sub S) and NDVI observations obtained from AVHRR data; and (3) determine whether measurements derived from satellite observations relate directly to measurements made at the surface or from aircraft platforms. Both empirical and modeling studies were used to develop an understanding of the T(sub S)-NDVI relationship. Most of the modeling was based on the Tergra model as originally proposed by Goward. This model, and modified versions developed in this project, simulates the flows of water and energy in the soil-plant-atmosphere system using meteorological, soil and vegetation inputs. Model outputs are the diurnal course of soil moisture, T(sub S), LE and the other individual components of the surface energy balance.

A comparison of all-weather land surface temperature products

NASA Astrophysics Data System (ADS)

Martins, Joao; Trigo, Isabel F.; Ghilain, Nicolas; Goettche, Frank-M.; Ermida, Sofia; Olesen, Folke-S.; Gellens-Meulenberghs, Françoise; Arboleda, Alirio

2017-04-01

The Satellite Application Facility on Land Surface Analysis (LSA-SAF, http://landsaf.ipma.pt) has been providing land surface temperature (LST) estimates using SEVIRI/MSG on an operational basis since 2006. The LSA-SAF service has since been extended to provide a wide range of satellite-based quantities over land surfaces, such as emissivity, albedo, radiative fluxes, vegetation state, evapotranspiration, and fire-related variables. Being based on infra-red measurements, the SEVIRI/MSG LST product is limited to clear-sky pixels only. Several all-weather LST products have been proposed by the scientific community either based on microwave observations or using Soil-Vegetation-Atmosphere Transfer models to fill the gaps caused by clouds. The goal of this work is to provide a nearly gap-free operational all-weather LST product and compare these approaches. In order to estimate evapotranspiration and turbulent energy fluxes, the LSA-SAF solves the surface energy budget for each SEVIRI pixel, taking into account the physical and physiological processes occurring in vegetation canopies. This task is accomplished with an adapted SVAT model, which adopts some formulations and parameters of the Tiled ECMWF Scheme for Surface Exchanges over Land (TESSEL) model operated at the European Center for Medium-range Weather Forecasts (ECMWF), and using: 1) radiative inputs also derived by LSA-SAF, which includes surface albedo, down-welling fluxes and fire radiative power; 2) a land-surface characterization obtained by combining the ECOCLIMAP database with both LSA-SAF vegetation products and the H(ydrology)-SAF snow mask; 3) meteorological fields from ECMWF forecasts interpolated to SEVIRI pixels, and 4) soil moisture derived by the H-SAF and LST from LSA-SAF. A byproduct of the SVAT model is surface skin temperature, which is needed to close the surface energy balance. The model skin temperature corresponds to the radiative temperature of the interface between soil and atmosphere, which is assumed to have no heat storage. The modelled skin temperatures are in fair agreement with LST directly estimated from SEVIRI observations. However, in contrast to LST retrievals from SEVIRI/MSG (or other infrared sensors) the SVAT model solves the energy budget equation under all-sky conditions. The SVAT surface skin temperature is then used to fill gaps in LST fields caused by clouds. Since under cloudy conditions the direct incoming solar radiation is greatly reduced, thermal balance at the surface is more easily achieved and directional effects are also less important. Therefore, a better performance of the model skin temperature may be expected. In contrast, under clear skies the satellite LST showed to be more reliable, since the SVAT model shows biases in the daily amplitude of the skin temperature. In the context of the GlobTemperature project (http://www.globtemperature.info/), all-weather LST datasets using AMSR-E microwave radiances were produced, which are compared here to the SVAT-based LST. Both products were validated against in situ data - particularly from Gobabeb & Farm Heimat (Namibia), and Évora (Portugal) - to show that under cloudy conditions the agreement between in-situ LST and modelled skin temperature is acceptable. Compared to the SVAT-based LST, AMSR-E LST is closer to satellite observations (level 2 product); the complementarity of the two approaches is assessed.

Development of a two-dimensional binning model for N{sub 2}–N relaxation in hypersonic shock conditions

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

Zhu, Tong, E-mail: tongzhu2@illinois.edu; Levin, Deborah A., E-mail: deblevin@illinois.edu; Li, Zheng, E-mail: zul107@psu.edu

2016-08-14

A high fidelity internal energy relaxation model for N{sub 2}–N suitable for use in direct simulation Monte Carlo (DSMC) modeling of chemically reacting flows is proposed. A novel two-dimensional binning approach with variable bin energy resolutions in the rotational and vibrational modes is developed for treating the internal mode of N{sub 2}. Both bin-to-bin and state-specific relaxation cross sections are obtained using the molecular dynamics/quasi-classical trajectory (MD/QCT) method with two potential energy surfaces as well as the state-specific database of Jaffe et al. The MD/QCT simulations of inelastic energy exchange between N{sub 2} and N show that there is amore » strong forward-preferential scattering behavior at high collision velocities. The 99 bin model is used in homogeneous DSMC relaxation simulations and is found to be able to recover the state-specific master equation results of Panesi et al. when the Jaffe state-specific cross sections are used. Rotational relaxation energy profiles and relaxation times obtained using the ReaxFF and Jaffe potential energy surfaces (PESs) are in general agreement but there are larger differences between the vibrational relaxation times. These differences become smaller as the translational temperature increases because the difference in the PES energy barrier becomes less important.« less

Study on two operating conditions of a full-scale oxidation ditch for optimization of energy consumption and effluent quality by using CFD model.

PubMed

Yang, Yin; Yang, Jiakuan; Zuo, Jiaolan; Li, Ye; He, Shu; Yang, Xiao; Zhang, Kai

2011-05-01

The operating condition of an oxidation ditch (OD) has significant impact on energy consumption and effluent quality of wastewater treatment plants (WWTPs). An experimentally validated numerical tool, based on computational fluid dynamics (CFD) model, was proposed to optimize the operating condition by considering two important factors: flow field and dissolved oxygen (DO) concentration profiles. The model is capable of predicting flow pattern and oxygen mass transfer characteristics in ODs equipped with surface aerators and submerged impellers. Performance demonstration and comparison of two operating conditions (existing and improved) were carried out in two full-scale Carrousel ODs at the Ping Dingshan WWTP in Henan, China. A moving wall model and a fan model were designed to simulate surface aerators and submerged impellers, respectively. Oxygen mass transfer in the ditch was predicted by using a unit analysis method. In aeration zones, the mass inlets representing the surface aerators were set as one source of DO. In the whole straight channel, the oxygen consumption was modeled by using modified BOD-DO model. The following results were obtained: (1) the CFD model characterized flow pattern and DO concentration profiles in the full-scale OD. The predicted flow field values were within 1.98 ± 4.28% difference from the actual measured values while the predicted DO concentration values were within -4.71 ± 4.15% of the measured ones, (2) a surface aerator should be relocated to around 15m from the curve bend entrance to reduce energy loss caused by fierce collisions at the wall of the curve bend, and (3) DO concentration gradients in the OD under the improved operating condition were more favorable for occurrence of simultaneous nitrification and denitrification (SND). Copyright © 2011 Elsevier Ltd. All rights reserved.

Relative performance of empirical and physical models in assessing the seasonal and annual glacier surface mass balance of Saint-Sorlin Glacier (French Alps)

NASA Astrophysics Data System (ADS)

Réveillet, Marion; Six, Delphine; Vincent, Christian; Rabatel, Antoine; Dumont, Marie; Lafaysse, Matthieu; Morin, Samuel; Vionnet, Vincent; Litt, Maxime

2018-04-01

This study focuses on simulations of the seasonal and annual surface mass balance (SMB) of Saint-Sorlin Glacier (French Alps) for the period 1996-2015 using the detailed SURFEX/ISBA-Crocus snowpack model. The model is forced by SAFRAN meteorological reanalysis data, adjusted with automatic weather station (AWS) measurements to ensure that simulations of all the energy balance components, in particular turbulent fluxes, are accurately represented with respect to the measured energy balance. Results indicate good model performance for the simulation of summer SMB when using meteorological forcing adjusted with in situ measurements. Model performance however strongly decreases without in situ meteorological measurements. The sensitivity of the model to meteorological forcing indicates a strong sensitivity to wind speed, higher than the sensitivity to ice albedo. Compared to an empirical approach, the model exhibited better performance for simulations of snow and firn melting in the accumulation area and similar performance in the ablation area when forced with meteorological data adjusted with nearby AWS measurements. When such measurements were not available close to the glacier, the empirical model performed better. Our results suggest that simulations of the evolution of future mass balance using an energy balance model require very accurate meteorological data. Given the uncertainties in the temporal evolution of the relevant meteorological variables and glacier surface properties in the future, empirical approaches based on temperature and precipitation could be more appropriate for simulations of glaciers in the future.

The use of remote sensing and linear wave theory to model local wave energy around Alphonse Atoll, Seychelles

NASA Astrophysics Data System (ADS)

Hamylton, S.

2011-12-01

This paper demonstrates a practical step-wise method for modelling wave energy at the landscape scale using GIS and remote sensing techniques at Alphonse Atoll, Seychelles. Inputs are a map of the benthic surface (seabed) cover, a detailed bathymetric model derived from remotely sensed Compact Airborne Spectrographic Imager (CASI) data and information on regional wave heights. Incident energy at the reef crest around the atoll perimeter is calculated as a function of its deepwater value with wave parameters (significant wave height and period) hindcast in the offshore zone using the WaveWatch III application developed by the National Oceanographic and Atmospheric Administration. Energy modifications are calculated at constant intervals as waves transform over the forereef platform along a series of reef profile transects running into the atoll centre. Factors for shoaling, refraction and frictional attenuation are calculated at each interval for given changes in bathymetry and benthic coverage type and a nominal reduction in absolute energy is incorporated at the reef crest to account for wave breaking. Overall energy estimates are derived for a period of 5 years and related to spatial patterning of reef flat surface cover (sand and seagrass patches).

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, T.

1986-01-01

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

Repulsion-based model for contact angle saturation in electrowetting

PubMed Central

2015-01-01

We introduce a new model for contact angle saturation phenomenon in electrowetting on dielectric systems. This new model attributes contact angle saturation to repulsion between trapped charges on the cap and base surfaces of the droplet in the vicinity of the three-phase contact line, which prevents these surfaces from converging during contact angle reduction. This repulsion-based saturation is similar to repulsion between charges accumulated on the surfaces of conducting droplets which causes the well known Coulombic fission and Taylor cone formation phenomena. In our model, both the droplet and dielectric coating were treated as lossy dielectric media (i.e., having finite electrical conductivities and permittivities) contrary to the more common assumption of a perfectly conducting droplet and perfectly insulating dielectric. We used theoretical analysis and numerical simulations to find actual charge distribution on droplet surface, calculate repulsion energy, and minimize energy of the total system as a function of droplet contact angle. Resulting saturation curves were in good agreement with previously reported experimental results. We used this proposed model to predict effect of changing liquid properties, such as electrical conductivity, and system parameters, such as thickness of the dielectric layer, on the saturation angle, which also matched experimental results. PMID:25759748

Repulsion-based model for contact angle saturation in electrowetting.

PubMed

Ali, Hassan Abdelmoumen Abdellah; Mohamed, Hany Ahmed; Abdelgawad, Mohamed

2015-01-01

We introduce a new model for contact angle saturation phenomenon in electrowetting on dielectric systems. This new model attributes contact angle saturation to repulsion between trapped charges on the cap and base surfaces of the droplet in the vicinity of the three-phase contact line, which prevents these surfaces from converging during contact angle reduction. This repulsion-based saturation is similar to repulsion between charges accumulated on the surfaces of conducting droplets which causes the well known Coulombic fission and Taylor cone formation phenomena. In our model, both the droplet and dielectric coating were treated as lossy dielectric media (i.e., having finite electrical conductivities and permittivities) contrary to the more common assumption of a perfectly conducting droplet and perfectly insulating dielectric. We used theoretical analysis and numerical simulations to find actual charge distribution on droplet surface, calculate repulsion energy, and minimize energy of the total system as a function of droplet contact angle. Resulting saturation curves were in good agreement with previously reported experimental results. We used this proposed model to predict effect of changing liquid properties, such as electrical conductivity, and system parameters, such as thickness of the dielectric layer, on the saturation angle, which also matched experimental results.

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

DOE PAGES

Safi, E.; Valles, G.; Lasa, A.; ...

2017-03-27

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First,more » we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.« less

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

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

Safi, E.; Valles, G.; Lasa, A.

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First,more » we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.« less