System Dynamics to Climate-Driven Water Budget Analysis in the Eastern Snake Plains Aquifer

NASA Astrophysics Data System (ADS)

Ryu, J.; Contor, B.; Wylie, A.; Johnson, G.; Allen, R. G.

2010-12-01

Climate variability, weather extremes and climate change continue to threaten the sustainability of water resources in the western United States. Given current climate change projections, increasing temperature is likely to modify the timing, form, and intensity of precipitation events, which consequently affect regional and local hydrologic cycles. As a result, drought, water shortage, and subsequent water conflicts may become an increasing threat in monotone hydrologic systems in arid lands, such as the Eastern Snake Plain Aquifer (ESPA). The ESPA, in particular, is a critical asset in the state of Idaho. It is known as the economic lifeblood for more than half of Idaho’s population so that water resources availability and aquifer management due to climate change is of great interest, especially over the next few decades. In this study, we apply system dynamics as a methodology with which to address dynamically complex problems in ESPA’s water resources management. Aquifer recharge and discharge dynamics are coded in STELLA modeling system as input and output, respectively to identify long-term behavior of aquifer responses to climate-driven hydrological changes.

System Dynamics Modeling of Transboundary Systems: the Bear River Basin Model

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

Gerald Sehlke; Jacob J. Jacobson

2005-09-01

System dynamics is a computer-aided approach to evaluating the interrelationships of different components and activities within complex systems. Recently, system dynamics models have been developed in areas such as policy design, biological and medical modeling, energy and the environmental analysis, and in various other areas in the natural and social sciences. The Idaho National Engineering and Environmental Laboratory, a multi-purpose national laboratory managed by the Department of Energy, has developed a systems dynamics model in order to evaluate its utility for modeling large complex hydrological systems. We modeled the Bear River Basin, a transboundary basin that includes portions of Idaho,more » Utah and Wyoming. We found that system dynamics modeling is very useful for integrating surface water and ground water data and for simulating the interactions between these sources within a given basin. In addition, we also found system dynamics modeling is useful for integrating complex hydrologic data with other information (e.g., policy, regulatory and management criteria) to produce a decision support system. Such decision support systems can allow managers and stakeholders to better visualize the key hydrologic elements and management constraints in the basin, which enables them to better understand the system via the simulation of multiple “what-if” scenarios. Although system dynamics models can be developed to conduct traditional hydraulic/hydrologic surface water or ground water modeling, we believe that their strength lies in their ability to quickly evaluate trends and cause–effect relationships in large-scale hydrological systems; for integrating disparate data; for incorporating output from traditional hydraulic/hydrologic models; and for integration of interdisciplinary data, information and criteria to support better management decisions.« less

Optimal Dynamics of Intermittent Water Supply

NASA Astrophysics Data System (ADS)

Lieb, Anna; Wilkening, Jon; Rycroft, Chris

2014-11-01

In many urban areas of the developing world, piped water is supplied only intermittently, as valves direct water to different parts of the water distribution system at different times. The flow is transient, and may transition between free-surface and pressurized, resulting in complex dynamical features with important consequences for water suppliers and users. These consequences include degradation of distribution system components, compromised water quality, and inequitable water availability. The goal of this work is to model the important dynamics and identify operating conditions that mitigate certain negative effects of intermittent water supply. Specifically, we will look at valve parameters occurring as boundary conditions in a network model of transient, transition flow through closed pipes. Optimization will be used to find boundary values to minimize pressure gradients and ensure equitable water availability.

Water resources management in a homogenizing world: Averting the Growth and Underinvestment trajectory

NASA Astrophysics Data System (ADS)

Mirchi, Ali; Watkins, David W.; Huckins, Casey J.; Madani, Kaveh; Hjorth, Peder

2014-09-01

Biotic homogenization, a de facto symptom of a global biodiversity crisis, underscores the urgency of reforming water resources management to focus on the health and viability of ecosystems. Global population and economic growth, coupled with inadequate investment in maintenance of ecological systems, threaten to degrade environmental integrity and ecosystem services that support the global socioeconomic system, indicative of a system governed by the Growth and Underinvestment (G&U) archetype. Water resources management is linked to biotic homogenization and degradation of system integrity through alteration of water systems, ecosystem dynamics, and composition of the biota. Consistent with the G&U archetype, water resources planning primarily treats ecological considerations as exogenous constraints rather than integral, dynamic, and responsive parts of the system. It is essential that the ecological considerations be made objectives of water resources development plans to facilitate the analysis of feedbacks and potential trade-offs between socioeconomic gains and ecological losses. We call for expediting a shift to ecosystem-based management of water resources, which requires a better understanding of the dynamics and links between water resources management actions, ecological side-effects, and associated long-term ramifications for sustainability. To address existing knowledge gaps, models that include dynamics and estimated thresholds for regime shifts or ecosystem degradation need to be developed. Policy levers for implementation of ecosystem-based water resources management include shifting away from growth-oriented supply management, better demand management, increased public awareness, and institutional reform that promotes adaptive and transdisciplinary management approaches.

First principles molecular dynamics of metal/water interfaces under bias potential

NASA Astrophysics Data System (ADS)

Pedroza, Luana; Brandimarte, Pedro; Rocha, Alexandre; Fernandez-Serra, Marivi

2014-03-01

Understanding the interaction of the water-metal system at an atomic level is extremely important in electrocatalysts for fuel cells, photocatalysis among other systems. The question of the interface energetics involves a detailed study of the nature of the interactions between water-water and water-substrate. A first principles description of all components of the system is the most appropriate methodology in order to advance understanding of electrochemically processes. In this work we describe, using first principles molecular dynamics simulations, the dynamics of a combined surface(Au and Pd)/water system both in the presence and absence of an external bias potential applied to the electrodes, as one would come across in electrochemistry. This is accomplished using a combination of density functional theory (DFT) and non-equilibrium Green's functions methods (NEGF), thus accounting for the fact that one is dealing with an out-of-equilibrium open system, with and without van der Waals interactions. DOE Early Career Award No. DE-SC0003871.

Interventions and Interactions: Understanding Coupled Human-Water Dynamics for Improved Water Resources Management in the Himalayas

NASA Astrophysics Data System (ADS)

Crootof, A.

2017-12-01

Understanding coupled human-water dynamics offers valuable insights to address fundamental water resources challenges posed by environmental change. With hydropower reshaping human-water interactions in mountain river basins, there is a need for a socio-hydrology framework—which examines two-way feedback loops between human and water systems—to more effectively manage water resources. This paper explores the cross-scalar interactions and feedback loops between human and water systems in river basins affected by run-of-the-river hydropower and highlights the utility of a socio-hydrology perspectives to enhance water management in the face of environmental change. In the Himalayas, the rapid expansion of run-of-the-river hydropower—which diverts streamflow for energy generation—is reconfiguring the availability, location, and timing of water resources. This technological intervention in the river basin not only alters hydrologic dyanmics but also shapes social outcomes. Using hydropower development in the highlands of Uttarakhand, India as a case study, I first illustrate how run-of-the-river projects transform human-water dynamics by reshaping the social and physical landscape of a river basin. Second, I emphasize how examining cross-scalar feedbacks among structural dynamics, social outcomes, and values and norms in this coupled human-water system can inform water management. Third, I present hydrological and social literature, raised separately, to indicate collaborative research needs and knowledge gaps for coupled human-water systems affected by run-of-the-river hydropower. The results underscore the need to understand coupled human-water dynamics to improve water resources management in the face of environmental change.

Dynamic Modeling of Process Technologies for Closed-Loop Water Recovery Systems

NASA Technical Reports Server (NTRS)

Allada, Rama Kumar; Lange, Kevin; Anderson, Molly

2011-01-01

Detailed chemical process simulations are a useful tool in designing and optimizing complex systems and architectures for human life support. Dynamic and steady-state models of these systems help contrast the interactions of various operating parameters and hardware designs, which become extremely useful in trade-study analyses. NASA s Exploration Life Support technology development project recently made use of such models to compliment a series of tests on different waste water distillation systems. This paper presents dynamic simulations of chemical process for primary processor technologies including: the Cascade Distillation System (CDS), the Vapor Compression Distillation (VCD) system, the Wiped-Film Rotating Disk (WFRD), and post-distillation water polishing processes such as the Volatiles Removal Assembly (VRA) that were developed using the Aspen Custom Modeler and Aspen Plus process simulation tools. The results expand upon previous work for water recovery technology models and emphasize dynamic process modeling and results. The paper discusses system design, modeling details, and model results for each technology and presents some comparisons between the model results and available test data. Following these initial comparisons, some general conclusions and forward work are discussed.

Anomalous dynamics of aqueous solutions of di-propylene glycol methylether confined in MCM-41 by quasielastic neutron scattering

NASA Astrophysics Data System (ADS)

Swenson, Jan; Elamin, Khalid; Chen, Guo; Lohstroh, Wiebke; Sakai, Victoria Garcia

2014-12-01

The molecular dynamics of solutions of di-propylene glycol methylether (2PGME) and H2O (or D2O) confined in 28 Å pores of MCM-41 have been studied by quasielastic neutron scattering and differential scanning calorimetry over the concentration range 0-90 wt.% water. This system is of particular interest due to its pronounced non-monotonic concentration dependent dynamics of 2PGME in the corresponding bulk system, showing the important role of hydrogen bonding for the dynamics. In this study we have elucidated how this non-monotonic concentration dependence is affected by the confined geometry. The results show that this behaviour is maintained in the confinement, but the slowest diffusive dynamics of 2PGME is now observed at a considerably higher water concentration; at 75 wt.% water in MCM-41 compared to 30 wt.% water in the corresponding bulk system. This difference can be explained by an improper mixing of the two confined liquids. The results suggest that water up to a concentration of about 20 wt.% is used to hydrate the hydrophilic hydroxyl surface groups of the silica pores, and that it is only at higher water contents the water becomes partly mixed with 2PGME. Hence, due to this partial micro-phase separation of the two liquids larger, and thereby slower relaxing, structural entities of hydrogen bonded water and 2PGME molecules can only be formed at higher water contents than in the bulk system. However, the Q-dependence is unchanged with confinement, showing that the nature of the molecular motions is preserved. Thus, there is no indication of localization of the dynamics at length scales of less than 20 Å. The dynamics of both water and 2PGME is strongly dominated by translational diffusion at a temperature of 280 K.

Anomalous dynamics of aqueous solutions of di-propylene glycol methylether confined in MCM-41 by quasielastic neutron scattering

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

Swenson, Jan, E-mail: jan.swenson@chalmers.se; Elamin, Khalid; Chen, Guo

2014-12-07

The molecular dynamics of solutions of di-propylene glycol methylether (2PGME) and H{sub 2}O (or D{sub 2}O) confined in 28 Å pores of MCM-41 have been studied by quasielastic neutron scattering and differential scanning calorimetry over the concentration range 0–90 wt.% water. This system is of particular interest due to its pronounced non-monotonic concentration dependent dynamics of 2PGME in the corresponding bulk system, showing the important role of hydrogen bonding for the dynamics. In this study we have elucidated how this non-monotonic concentration dependence is affected by the confined geometry. The results show that this behaviour is maintained in the confinement,more » but the slowest diffusive dynamics of 2PGME is now observed at a considerably higher water concentration; at 75 wt.% water in MCM-41 compared to 30 wt.% water in the corresponding bulk system. This difference can be explained by an improper mixing of the two confined liquids. The results suggest that water up to a concentration of about 20 wt.% is used to hydrate the hydrophilic hydroxyl surface groups of the silica pores, and that it is only at higher water contents the water becomes partly mixed with 2PGME. Hence, due to this partial micro-phase separation of the two liquids larger, and thereby slower relaxing, structural entities of hydrogen bonded water and 2PGME molecules can only be formed at higher water contents than in the bulk system. However, the Q-dependence is unchanged with confinement, showing that the nature of the molecular motions is preserved. Thus, there is no indication of localization of the dynamics at length scales of less than 20 Å. The dynamics of both water and 2PGME is strongly dominated by translational diffusion at a temperature of 280 K.« less

Differential effects of fine root morphology on water dynamics in the root-soil interface

NASA Astrophysics Data System (ADS)

DeCarlo, K. F.; Bilheux, H.; Warren, J.

2017-12-01

Soil water uptake form plants, particularly in the rhizosphere, is a poorly understood question in the plant and soil sciences. Our study analyzed the role of belowground plant morphology on soil structural and water dynamics of 5 different plant species (juniper, grape, maize, poplar, maple), grown in sandy soils. Of these, the poplar system was extended to capture drying dynamics. Neutron radiography was used to characterize in-situ dynamics of the soil-water-plant system. A joint map of root morphology and soil moisture was created for the plant systems using digital image processing, where soil pixels were connected to associated root structures via minimum distance transforms. Results show interspecies emergent behavior - a sigmoidal relationship was observed between root diameter and bulk/rhizosphere soil water content difference. Extending this as a proxy for extent of rhizosphere development with root age, we observed a logistic growth pattern for the rhizosphere: minimal development in the early stages is superceded by rapid onset of rhizosphere formation, which then stabilizes/decays with the likely root suberization. Dynamics analysis of water content differences between the root/rhizosphere, and rhizosphere/bulk soil interface highlight the persistently higher water content in the root at all water content and root size ranges. At the rhizosphere/bulk soil interface, we observe a shift in soil water dynamics by root size: in super fine roots, we observe that water content is primarily lower in the rhizosphere under wetter conditions, which then gradually increases to a relatively higher water content under drier conditions. This shifts to a persistently higher rhizosphere water content relative to bulk soil in both wet/dry conditions with increased root size, suggesting that, by size, the finest root structures may contribute the most to total soil water uptake in plants.

Planetary formation and water delivery in the habitable zone around solar-type stars in different dynamical environments

NASA Astrophysics Data System (ADS)

Zain, P. S.; de Elía, G. C.; Ronco, M. P.; Guilera, O. M.

2018-01-01

Context. Observational and theoretical studies suggest that there are many and various planetary systems in the Universe. Aims: We study the formation and water delivery of planets in the habitable zone (HZ) around solar-type stars. In particular, we study different dynamical environments that are defined by the most massive body in the system. Methods: First of all, a semi-analytical model was used to define the mass of the protoplanetary disks that produce each of the five dynamical scenarios of our research. Then, we made use of the same semi-analytical model to describe the evolution of embryos and planetesimals during the gaseous phase. Finally, we carried out N-body simulations of planetary accretion in order to analyze the formation and water delivery of planets in the HZ in the different dynamical environments. Results: Water worlds are efficiently formed in the HZ in different dynamical scenarios. In systems with a giant planet analog to Jupiter or Saturn around the snow line, super-Earths tend to migrate into the HZ from outside the snow line as a result of interactions with other embryos and accrete water only during the gaseous phase. In systems without giant planets, Earths and super-Earths with high water by mass contents can either be formed in situ in the HZ or migrate into it from outer regions, and water can be accreted during the gaseous phase and in collisions with water-rich embryos and planetesimals. Conclusions: The formation of planets in the HZ with very high water by mass contents seems to be a common process around Sun-like stars. Our research suggests that such planets are still very efficiently produced in different dynamical environments. Moreover, our study indicates that the formation of planets in the HZ with masses and water contents similar to those of Earth seems to be a rare process around solar-type stars in the systems under consideration.

Risk assessment and adaptive runoff utilization in water resource system considering the complex relationship among water supply, electricity generation and environment

NASA Astrophysics Data System (ADS)

Zhou, J.; Zeng, X.; Mo, L.; Chen, L.; Jiang, Z.; Feng, Z.; Yuan, L.; He, Z.

2017-12-01

Generally, the adaptive utilization and regulation of runoff in the source region of China's southwest rivers is classified as a typical multi-objective collaborative optimization problem. There are grim competitions and incidence relation in the subsystems of water supply, electricity generation and environment, which leads to a series of complex problems represented by hydrological process variation, blocked electricity output and water environment risk. Mathematically, the difficulties of multi-objective collaborative optimization focus on the description of reciprocal relationships and the establishment of evolving model of adaptive systems. Thus, based on the theory of complex systems science, this project tries to carry out the research from the following aspects: the changing trend of coupled water resource, the covariant factor and driving mechanism, the dynamic evolution law of mutual feedback dynamic process in the supply-generation-environment coupled system, the environmental response and influence mechanism of coupled mutual feedback water resource system, the relationship between leading risk factor and multiple risk based on evolutionary stability and dynamic balance, the transfer mechanism of multiple risk response with the variation of the leading risk factor, the multidimensional coupled feedback system of multiple risk assessment index system and optimized decision theory. Based on the above-mentioned research results, the dynamic method balancing the efficiency of multiple objectives in the coupled feedback system and optimized regulation model of water resources is proposed, and the adaptive scheduling mode considering the internal characteristics and external response of coupled mutual feedback system of water resource is established. In this way, the project can make a contribution to the optimal scheduling theory and methodology of water resource management under uncertainty in the source region of Southwest River.

Molecular Dynamics implementation of BN2D or 'Mercedes Benz' water model

NASA Astrophysics Data System (ADS)

Scukins, Arturs; Bardik, Vitaliy; Pavlov, Evgen; Nerukh, Dmitry

2015-05-01

Two-dimensional 'Mercedes Benz' (MB) or BN2D water model (Naim, 1971) is implemented in Molecular Dynamics. It is known that the MB model can capture abnormal properties of real water (high heat capacity, minima of pressure and isothermal compressibility, negative thermal expansion coefficient) (Silverstein et al., 1998). In this work formulas for calculating the thermodynamic, structural and dynamic properties in microcanonical (NVE) and isothermal-isobaric (NPT) ensembles for the model from Molecular Dynamics simulation are derived and verified against known Monte Carlo results. The convergence of the thermodynamic properties and the system's numerical stability are investigated. The results qualitatively reproduce the peculiarities of real water making the model a visually convenient tool that also requires less computational resources, thus allowing simulations of large (hydrodynamic scale) molecular systems. We provide the open source code written in C/C++ for the BN2D water model implementation using Molecular Dynamics.

Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study.

PubMed

Li, Qibin; Xiao, Yitian; Shi, Xiaoyang; Song, Shufeng

2017-09-07

To reveal the mechanism of energy storage in the water/graphene system and water/grapheme-oxide system, the processes of rapid evaporation of water molecules on the sheets of graphene and graphene-oxide are investigated by molecular dynamics simulations. The results show that both the water/graphene and water/grapheme-oxide systems can store more energy than the pure water system during evaporation. The hydroxyl groups on the surface of graphene-oxide are able to reduce the attractive interactions between water molecules and the sheet of graphene-oxide. Also, the radial distribution function of the oxygen atom indicates that the hydroxyl groups affect the arrangement of water molecules at the water/graphene-oxide interface. Therefore, the capacity of thermal energy storage of the water/graphene-oxide system is lower than that of the water/graphene system, because of less desorption energy at the water/graphene-oxide interface. Also, the evaporation rate of water molecules on the graphene-oxide sheet is slower than that on the graphene sheet. The Leidenfrost phenomenon can be observed during the evaporation process in the water/grapheme-oxide system.

Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study

PubMed Central

Li, Qibin; Xiao, Yitian; Shi, Xiaoyang; Song, Shufeng

2017-01-01

To reveal the mechanism of energy storage in the water/graphene system and water/grapheme-oxide system, the processes of rapid evaporation of water molecules on the sheets of graphene and graphene-oxide are investigated by molecular dynamics simulations. The results show that both the water/graphene and water/grapheme-oxide systems can store more energy than the pure water system during evaporation. The hydroxyl groups on the surface of graphene-oxide are able to reduce the attractive interactions between water molecules and the sheet of graphene-oxide. Also, the radial distribution function of the oxygen atom indicates that the hydroxyl groups affect the arrangement of water molecules at the water/graphene-oxide interface. Therefore, the capacity of thermal energy storage of the water/graphene-oxide system is lower than that of the water/graphene system, because of less desorption energy at the water/graphene-oxide interface. Also, the evaporation rate of water molecules on the graphene-oxide sheet is slower than that on the graphene sheet. The Leidenfrost phenomenon can be observed during the evaporation process in the water/grapheme-oxide system. PMID:28880207

A review of the structure and dynamics of nanoconfined water and ionic liquids via molecular dynamics simulation.

PubMed

Foroutan, Masumeh; Fatemi, S Mahmood; Esmaeilian, Farshad

2017-02-01

During the past decade, the research on fluids in nanoconfined geometries has received considerable attention as a consequence of their wide applications in different fields. Several nanoconfined systems such as water and ionic liquids, together with an equally impressive array of nanoconfining media such as carbon nanotube, graphene and graphene oxide have received increasingly growing interest in the past years. Water is the first system that has been reviewed in this article, due to its important role in transport phenomena in environmental sciences. Water is often considered as a highly nanoconfined system, due to its reduction to a few layers of water molecules between the extended surface of large macromolecules. The second system discussed here is ionic liquids, which have been widely studied in the modern green chemistry movement. Considering the great importance of ionic liquids in industry, and also their oil/water counterpart, nanoconfined ionic liquid system has become an important area of research with many fascinating applications. Furthermore, the method of molecular dynamics simulation is one of the major tools in the theoretical study of water and ionic liquids in nanoconfinement, which increasingly has been joined with experimental procedures. In this way, the choice of water and ionic liquids in nanoconfinement is justified by applying molecular dynamics simulation approaches in this review article.

High-Frequency Observation of Water Spectrum and Its Application in Monitoring of Dynamic Variation of Suspended Materials in the Hangzhou Bay.

PubMed

Dai, Qian; Pan, De-lu; He, Xian-qiang; Zhu, Qian-kun; Gong, Fang; Huang, Hai-qing

2015-11-01

In situ measurement of water spectrum is the basis of the validation of the ocean color remote sensing. The traditional method to obtain the water spectrum is based on the shipboard measurement at limited stations, which is difficult to meet the requirement of validation of ocean color remote sensing in the highly dynamic coastal waters. To overcome this shortage, continuously observing systems of water spectrum have been developed in the world. However, so far, there are still few high-frequency observation systems of the water spectrum in coastal waters, especially in the highly turbid and high-dynamic waters. Here, we established a high-frequency water-spectrum observing system based on tower in the Hangzhou Bay. The system measures the water spectrum at a step of 3 minutes, which can fully match the satellite observation. In this paper, we primarily developed a data processing method for the tower-based high-frequency water spectrum data, to realize automatic judgment of clear sky, sun glint, platform shadow, and weak illumination, etc. , and verified the processing results. The results show that the normalized water-leaving radiance spectra obtained through tower observation have relatively high consistency with the shipboard measurement results, with correlation coefficient of more than 0. 99, and average relative error of 9.96%. In addition, the long-term observation capability of the tower-based high-frequency water-spectrum observing system was evaluated, and the results show that although the system has run for one year, the normalized water-leaving radiance obtained by this system have good consistency with the synchronously measurement by Portable spectrometer ASD in respect of spectral shape and value, with correlation coefficient of more than 0.90 and average relative error of 6.48%. Moreover, the water spectra from high-frequency observation by the system can be used to effectively monitor the rapid dynamic variation in concentration of suspended materials with tide. The tower-based high-frequency water-spectrum observing system provided rich in situ spectral data for the validation of ocean color remote sensing in turbid waters, especially for validation of the high temporal-resolution geostationary satellite ocean color remote sensing.

Sustainable Water Systems for the City of Tomorrow—A Conceptual Framework

EPA Science Inventory

Urban water systems are an example of complex, dynamic human-environment coupled systems, which exhibit emergent behaviors that transcends individual scientific disciplines. While previous siloed approaches to water services (i.e., water resources, drinking water, wastewater, and...

Dynamics of Biofilm Regrowth in Drinking Water Distribution Systems.

PubMed

Douterelo, I; Husband, S; Loza, V; Boxall, J

2016-07-15

The majority of biomass within water distribution systems is in the form of attached biofilm. This is known to be central to drinking water quality degradation following treatment, yet little understanding of the dynamics of these highly heterogeneous communities exists. This paper presents original information on such dynamics, with findings demonstrating patterns of material accumulation, seasonality, and influential factors. Rigorous flushing operations repeated over a 1-year period on an operational chlorinated system in the United Kingdom are presented here. Intensive monitoring and sampling were undertaken, including time-series turbidity and detailed microbial analysis using 16S rRNA Illumina MiSeq sequencing. The results show that bacterial dynamics were influenced by differences in the supplied water and by the material remaining attached to the pipe wall following flushing. Turbidity, metals, and phosphate were the main factors correlated with the distribution of bacteria in the samples. Coupled with the lack of inhibition of biofilm development due to residual chlorine, this suggests that limiting inorganic nutrients, rather than organic carbon, might be a viable component in treatment strategies to manage biofilms. The research also showed that repeat flushing exerted beneficial selective pressure, giving another reason for flushing being a viable advantageous biofilm management option. This work advances our understanding of microbiological processes in drinking water distribution systems and helps inform strategies to optimize asset performance. This research provides novel information regarding the dynamics of biofilm formation in real drinking water distribution systems made of different materials. This new knowledge on microbiological process in water supply systems can be used to optimize the performance of the distribution network and to guarantee safe and good-quality drinking water to consumers. Copyright © 2016 Douterelo et al.

Dynamics of Biofilm Regrowth in Drinking Water Distribution Systems

PubMed Central

Husband, S.; Loza, V.; Boxall, J.

2016-01-01

ABSTRACT The majority of biomass within water distribution systems is in the form of attached biofilm. This is known to be central to drinking water quality degradation following treatment, yet little understanding of the dynamics of these highly heterogeneous communities exists. This paper presents original information on such dynamics, with findings demonstrating patterns of material accumulation, seasonality, and influential factors. Rigorous flushing operations repeated over a 1-year period on an operational chlorinated system in the United Kingdom are presented here. Intensive monitoring and sampling were undertaken, including time-series turbidity and detailed microbial analysis using 16S rRNA Illumina MiSeq sequencing. The results show that bacterial dynamics were influenced by differences in the supplied water and by the material remaining attached to the pipe wall following flushing. Turbidity, metals, and phosphate were the main factors correlated with the distribution of bacteria in the samples. Coupled with the lack of inhibition of biofilm development due to residual chlorine, this suggests that limiting inorganic nutrients, rather than organic carbon, might be a viable component in treatment strategies to manage biofilms. The research also showed that repeat flushing exerted beneficial selective pressure, giving another reason for flushing being a viable advantageous biofilm management option. This work advances our understanding of microbiological processes in drinking water distribution systems and helps inform strategies to optimize asset performance. IMPORTANCE This research provides novel information regarding the dynamics of biofilm formation in real drinking water distribution systems made of different materials. This new knowledge on microbiological process in water supply systems can be used to optimize the performance of the distribution network and to guarantee safe and good-quality drinking water to consumers. PMID:27208119

Online flow cytometry reveals microbial dynamics influenced by concurrent natural and operational events in groundwater used for drinking water treatment.

PubMed

Besmer, Michael D; Epting, Jannis; Page, Rebecca M; Sigrist, Jürg A; Huggenberger, Peter; Hammes, Frederik

2016-12-07

Detailed measurements of physical, chemical and biological dynamics in groundwater are key to understanding the important processes in place and their influence on water quality - particularly when used for drinking water. Measuring temporal bacterial dynamics at high frequency is challenging due to the limitations in automation of sampling and detection of the conventional, cultivation-based microbial methods. In this study, fully automated online flow cytometry was applied in a groundwater system for the first time in order to monitor microbial dynamics in a groundwater extraction well. Measurements of bacterial concentrations every 15 minutes during 14 days revealed both aperiodic and periodic dynamics that could not be detected previously, resulting in total cell concentration (TCC) fluctuations between 120 and 280 cells μL -1 . The aperiodic dynamic was linked to river water contamination following precipitation events, while the (diurnal) periodic dynamic was attributed to changes in hydrological conditions as a consequence of intermittent groundwater extraction. Based on the high number of measurements, the two patterns could be disentangled and quantified separately. This study i) increases the understanding of system performance, ii) helps to optimize monitoring strategies, and iii) opens the possibility for more sophisticated (quantitative) microbial risk assessment of drinking water treatment systems.

Online flow cytometry reveals microbial dynamics influenced by concurrent natural and operational events in groundwater used for drinking water treatment

PubMed Central

Besmer, Michael D.; Epting, Jannis; Page, Rebecca M.; Sigrist, Jürg A.; Huggenberger, Peter; Hammes, Frederik

2016-01-01

Detailed measurements of physical, chemical and biological dynamics in groundwater are key to understanding the important processes in place and their influence on water quality – particularly when used for drinking water. Measuring temporal bacterial dynamics at high frequency is challenging due to the limitations in automation of sampling and detection of the conventional, cultivation-based microbial methods. In this study, fully automated online flow cytometry was applied in a groundwater system for the first time in order to monitor microbial dynamics in a groundwater extraction well. Measurements of bacterial concentrations every 15 minutes during 14 days revealed both aperiodic and periodic dynamics that could not be detected previously, resulting in total cell concentration (TCC) fluctuations between 120 and 280 cells μL−1. The aperiodic dynamic was linked to river water contamination following precipitation events, while the (diurnal) periodic dynamic was attributed to changes in hydrological conditions as a consequence of intermittent groundwater extraction. Based on the high number of measurements, the two patterns could be disentangled and quantified separately. This study i) increases the understanding of system performance, ii) helps to optimize monitoring strategies, and iii) opens the possibility for more sophisticated (quantitative) microbial risk assessment of drinking water treatment systems. PMID:27924920

The effect of plant water storage on water fluxes within the coupled soil-plant system [The role of plant water storage on water fluxes within the coupled soil-plant system

DOE PAGES

Huang, Cheng -Wei; Domec, Jean -Christophe; Ward, Eric J.; ...

2016-11-21

In addition to buffering plants from water stress during severe droughts, plant water storage (PWS) alters many features of the spatio-temporal dynamics of water movement in the soil–plant system. How PWS impacts water dynamics and drought resilience is explored using a multi-layer porous media model. Here, the model numerically resolves soil–plant hydrodynamics by coupling them to leaf-level gas exchange and soil–root interfacial layers. Novel features of the model are the considerations of a coordinated relationship between stomatal aperture variation and whole-system hydraulics and of the effects of PWS and nocturnal transpiration (F e,night) on hydraulic redistribution (HR) in the soil.

The effect of plant water storage on water fluxes within the coupled soil-plant system [The role of plant water storage on water fluxes within the coupled soil-plant system

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

Huang, Cheng -Wei; Domec, Jean -Christophe; Ward, Eric J.

In addition to buffering plants from water stress during severe droughts, plant water storage (PWS) alters many features of the spatio-temporal dynamics of water movement in the soil–plant system. How PWS impacts water dynamics and drought resilience is explored using a multi-layer porous media model. Here, the model numerically resolves soil–plant hydrodynamics by coupling them to leaf-level gas exchange and soil–root interfacial layers. Novel features of the model are the considerations of a coordinated relationship between stomatal aperture variation and whole-system hydraulics and of the effects of PWS and nocturnal transpiration (F e,night) on hydraulic redistribution (HR) in the soil.

A dynamic human water and electrolyte balance model for verification and optimization of life support systems in space flight applications

NASA Astrophysics Data System (ADS)

Hager, P.; Czupalla, M.; Walter, U.

2010-11-01

In this paper we report on the development of a dynamic MATLAB SIMULINK® model for the water and electrolyte balance inside the human body. This model is part of an environmentally sensitive dynamic human model for the optimization and verification of environmental control and life support systems (ECLSS) in space flight applications. An ECLSS provides all vital supplies for supporting human life on board a spacecraft. As human space flight today focuses on medium- to long-term missions, the strategy in ECLSS is shifting to closed loop systems. For these systems the dynamic stability and function over long duration are essential. However, the only evaluation and rating methods for ECLSS up to now are either expensive trial and error breadboarding strategies or static and semi-dynamic simulations. In order to overcome this mismatch the Exploration Group at Technische Universität München (TUM) is developing a dynamic environmental simulation, the "Virtual Habitat" (V-HAB). The central element of this simulation is the dynamic and environmentally sensitive human model. The water subsystem simulation of the human model discussed in this paper is of vital importance for the efficiency of possible ECLSS optimizations, as an over- or under-scaled water subsystem would have an adverse effect on the overall mass budget. On the other hand water has a pivotal role in the human organism. Water accounts for about 60% of the total body mass and is educt and product of numerous metabolic reactions. It is a transport medium for solutes and, due to its high evaporation enthalpy, provides the most potent medium for heat load dissipation. In a system engineering approach the human water balance was worked out by simulating the human body's subsystems and their interactions. The body fluids were assumed to reside in three compartments: blood plasma, interstitial fluid and intracellular fluid. In addition, the active and passive transport of water and solutes between those compartments was modeled dynamically. A kidney model regulates the electrolyte concentration in body fluids (osmolality) in narrow confines and a thirst mechanism models the urge to ingest water. A controlled exchange of water and electrolytes with other human subsystems, as well as with the environment, is implemented. Finally, the changes in body composition due to muscle growth are accounted for. The outcome of this is a dynamic water and electrolyte balance, which is capable of representing body reactions like thirst and headaches, as well as heat stroke and collapse, as a response to its work load and environment.

Application of system dynamics for developing financially self-sustaining management policies for water and wastewater systems.

PubMed

Rehan, R; Knight, M A; Haas, C T; Unger, A J A

2011-10-15

Recently enacted regulations in Canada and elsewhere require water utilities to be financially self-sustaining over the long-term. This implies full cost recovery for providing water and wastewater services to users. This study proposes a new approach to help water utilities plan to meet the requirements of the new regulations. A causal loop diagram is developed for a financially self-sustaining water utility which frames water and wastewater network management as a complex system with multiple interconnections and feedback loops. The novel System Dynamics approach is used to develop a demonstration model for water and wastewater network management. This is the first known application of System Dynamics to water and wastewater network management. The network simulated is that of a typical Canadian water utility that has under invested in maintenance. Model results show that with no proactive rehabilitation strategy the utility will need to substantially increase its user fees to achieve financial sustainability. This increase is further exacerbated when price elasticity of water demand is considered. When the utility pursues proactive rehabilitation, financial sustainability is achieved with lower user fees. Having demonstrated the significance of feedback loops for financial management of water and wastewater networks, the paper makes the case for a more complete utility model that considers the complexity of the system by incorporating all feedback loops. Crown Copyright © 2011. Published by Elsevier Ltd. All rights reserved.

Using Dynamic Time Warping and Data Forensics to Examine Tradeoffs among Land-Energy-Water Networks Across the Conterminous United States

NASA Astrophysics Data System (ADS)

McManamay, R.; Allen, M. R.; Piburn, J.; Sanyal, J.; Stewart, R.; Bhaduri, B. L.

2017-12-01

Characterizing interdependencies among land-energy-water sectors, their vulnerabilities, and tipping points, is challenging, especially if all sectors are simultaneously considered. Because such holistic system behavior is uncertain, largely unmodeled, and in need of testable hypotheses of system drivers, these dynamics are conducive to exploratory analytics of spatiotemporal patterns, powered by tools, such as Dynamic Time Warping (DTW). Here, we conduct a retrospective analysis (1950 - 2010) of temporal trends in land use, energy use, and water use within US counties to identify commonalities in resource consumption and adaptation strategies to resource limitations. We combine existing and derived data from statistical downscaling to synthesize a temporally comprehensive land-energy-water dataset at the US county level and apply DTW and subsequent hierarchical clustering to examine similar temporal trends in resource typologies for land, energy, and water sectors. As expected, we observed tradeoffs among water uses (e.g., public supply vs irrigation) and land uses (e.g., urban vs ag). Strong associations between clusters amongst sectors reveal tight system interdependencies, whereas weak associations suggest unique behaviors and potential for human adaptations towards disruptive technologies and less resource-dependent population growth. Our framework is useful for exploring complex human-environmental system dynamics and generating hypotheses to guide subsequent energy-water-nexus research.

Dynamic-Type Ice Thermal Storage Systems

NASA Astrophysics Data System (ADS)

Ohira, Akiyoshi

This paper deals with reviews for research and development of a dynamic-type ice thermal storage system. This system has three main features. First, the ice thermal storage tank and the ice generator are separate. Second, ice is transported to the tank from the ice generator by water or air. Third, the ice making and melting processes are operated at the same time. Outlet water temperature from the dynamic-type ice thermal storage tank remains low for a longer time. In this paper, dynamic-Type ice thermal storage systems are divided into three parts: the ice making part, the ice transport part, and the cold energy release part. Each part is reviewed separately.

The dynamical crossover phenomenon in bulk water, confined water and protein hydration water.

PubMed

Mallamace, Francesco; Corsaro, Carmelo; Baglioni, Piero; Fratini, Emiliano; Chen, Sow-Hsin

2012-02-15

We discuss a phenomenon regarding water that was until recently a subject of scientific controversy, i.e. the dynamical crossover from fragile-to-strong glass-forming material, for both bulk and protein hydration water. Such a crossover is characterized by a temperature T(L) at which significant dynamical changes occur, such as violation of the Stokes-Einstein relation and changes of behaviour of homologous transport parameters such as the density relaxation time and the viscosity. In this respect we will consider carefully the dynamic properties of water-protein systems. More precisely, we will study proteins and their hydration water as far as bulk and confined water. In order to clarify the controversy we will discuss in a comparative way many previous and new experimental data that have emerged using different techniques and molecular dynamic simulation (MD). We point out the reasons for the different dynamical findings from the use of different experimental techniques.

The hydrogen-bond collective dynamics in liquid methanol

DOE PAGES

Bellissima, Stefano; Cunsolo, Alessandro; DePanfilis, Simone; ...

2016-12-20

The relatively simple molecular structure of hydrogen-bonded (HB) systems is often belied by their exceptionally complex thermodynamic and microscopic behaviour. For this reason, after a thorough experimental, computational and theoretical scrutiny, the dynamics of molecules in HB systems still eludes a comprehensive understanding. Aiming at shedding some insight into this topic, we jointly used neutron Brillouin scattering and molecular dynamics simulations to probe the dynamics of a prototypical hydrogen-bonded alcohol, liquid methanol. The comparison with the most thoroughly investigated HB system, liquid water, pinpoints common behaviours of their THz microscopic dynamics, thereby providing additional information on the role of HBmore » dynamics in these two systems. This study demonstrates that the dynamic behaviour of methanol is much richer than what so far known, and prompts us to establish striking analogies with the features of liquid and supercooled water. In particular, based on the strong differences between the structural properties of the two systems, our results suggest that the assignment of some dynamical properties to the tetrahedral character of water structure should be questioned. We finally highlight the similarities between the characteristic decay times of the time correlation function, as obtained from our data and the mean lifetime of hydrogen bond known in literature.« less

Using a System Model for Irrigation Management

NASA Astrophysics Data System (ADS)

de Souza, Leonardo; de Miranda, Eu; Sánchez-Román, Rodrigo; Orellana-González, Alba

2014-05-01

When using Systems Thinking variables involved in any process have a dynamic behavior, according to nonstatic relationships with the environment. In this paper it is presented a system dynamics model developed to be used as an irrigation management tool. The model involves several parameters related to irrigation such as: soil characteristics, climate data and culture's physiological parameters. The water availability for plants in the soil is defined as a stock in the model, and this soil water content will define the right moment to irrigate and the water depth required to be applied. The crop water consumption will reduce soil water content; it is defined by the potential evapotranspiration (ET) that acts as an outflow from the stock (soil water content). ET can be estimated by three methods: a) FAO Penman-Monteith (ETPM), b) Hargreaves-Samani (ETHS) method, based on air temperature data and c) Class A pan (ETTCA) method. To validate the model were used data from the States of Ceará and Minas Gerais, Brazil, and the culture was bean. Keyword: System Dynamics, soil moisture content, agricultural water balance, irrigation scheduling.

A system dynamic model to estimate hydrological processes and water use in a eucalypt plantation

Treesearch

Ying Ouyang; Daping Xu; Ted Leininger; Ningnan Zhang

2016-01-01

Eucalypts have been identified as one of the best feedstocks for bioenergy production due to theirfast-growth rate and coppicing ability. However, their water use efficiency along with the adverse envi-ronmental impacts is still a controversial issue. In this study, a system dynamic model was developed toestimate the hydrological processes and water use in a eucalyptus...

Modeling and Optimization for Management of Intermittent Water Supply

NASA Astrophysics Data System (ADS)

Lieb, A. M.; Wilkening, J.; Rycroft, C.

2014-12-01

In many urban areas, piped water is supplied only intermittently, as valves direct water to different parts of the water distribution system at different times. The flow is transient, and may transition between free-surface and pressurized, resulting in complex dynamical features with important consequences for water suppliers and users. These consequences include degradation of distribution system components, compromised water quality, and inequitable water availability. The goal of this work is to model the important dynamics and identify operating conditions that mitigate certain negative effects of intermittent water supply. Specifically, we will look at controlling valve parameters occurring as boundary conditions in a network model of transient, transition flow through closed pipes. Gradient-based optimization will be used to find boundary values to minimize pressure gradients and ensure equitable water availability at system endpoints.

Characterizing heterogeneous dynamics at hydrated electrode surfaces.

PubMed

Willard, Adam P; Limmer, David T; Madden, Paul A; Chandler, David

2013-05-14

In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that are standard tools for considering glassy systems. Specifically, we carry out an analysis in terms of mobility fields and distributions of persistence times and exchange times. In so doing, we show that dynamics in these systems is facilitated by transient disorder in frustrated two-dimensional hydrogen bonding networks. The frustration is the result of unfavorable geometry imposed by strong metal-water bonding. The geometry depends upon the structure of the underlying metal surface. Dynamic heterogeneity of water on the Pt 111 surface is therefore qualitatively different than that for water on the Pt 100 surface. In both cases, statistics of this ad-layer dynamic heterogeneity responds asymmetrically to applied voltage.

Characterizing heterogeneous dynamics at hydrated electrode surfaces

NASA Astrophysics Data System (ADS)

Willard, Adam P.; Limmer, David T.; Madden, Paul A.; Chandler, David

2013-05-01

In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that are standard tools for considering glassy systems. Specifically, we carry out an analysis in terms of mobility fields and distributions of persistence times and exchange times. In so doing, we show that dynamics in these systems is facilitated by transient disorder in frustrated two-dimensional hydrogen bonding networks. The frustration is the result of unfavorable geometry imposed by strong metal-water bonding. The geometry depends upon the structure of the underlying metal surface. Dynamic heterogeneity of water on the Pt 111 surface is therefore qualitatively different than that for water on the Pt 100 surface. In both cases, statistics of this ad-layer dynamic heterogeneity responds asymmetrically to applied voltage.

Dielectric relaxation measurement and analysis of restricted water structure in rice kernels

NASA Astrophysics Data System (ADS)

Yagihara, Shin; Oyama, Mikio; Inoue, Akio; Asano, Megumi; Sudo, Seiichi; Shinyashiki, Naoki

2007-04-01

Dielectric relaxation measurements were performed for rice kernels by time domain reflectometry (TDR) with flat-end coaxial electrodes. Difficulties in good contact between the surfaces of the electrodes and the kernels are eliminated by a TDR set-up with a sample holder for a kernel, and the water content could be evaluated from relaxation curves. Dielectric measurements were performed for rice kernels, rice flour and boiled rice with various water contents, and the water amount and dynamic behaviour of water molecules were explained from restricted dynamics of water molecules and also from the τ-β (relaxation time versus the relaxation-time distribution parameter of the Cole-Cole equation) diagram. In comparison with other aqueous systems, the dynamic structure of water in moist rice is more similar to aqueous dispersion systems than to aqueous solutions.

Dynamic fuzzy modeling of storm water infiltration in urban fractured aquifers

USGS Publications Warehouse

Hong, Y.-S.; Rosen, Michael R.; Reeves, R.R.

2002-01-01

In an urban fractured-rock aquifer in the Mt. Eden area of Auckland, New Zealand, disposal of storm water is via "soakholes" drilled directly into the top of the fractured basalt rock. The dynamic response of the groundwater level due to the storm water infiltration shows characteristics of a strongly time-varying system. A dynamic fuzzy modeling approach, which is based on multiple local models that are weighted using fuzzy membership functions, has been developed to identify and predict groundwater level fluctuations caused by storm water infiltration. The dynamic fuzzy model is initialized by the fuzzy clustering algorithm and optimized by the gradient-descent algorithm in order to effectively derive the multiple local models-each of which is associated with a locally valid model that represents the groundwater level state as a response to different intensities of rainfall events. The results have shown that even if the number of fuzzy local models derived is small, the fuzzy modeling approach developed provides good prediction results despite the highly time-varying nature of this urban fractured-rock aquifer system. Further, it allows interpretable representations of the dynamic behavior of the groundwater system due to storm water infiltration.

Linking point scale process non-linearity, catchment organization and linear system dynamics in a thermodynamic state space

NASA Astrophysics Data System (ADS)

Zehe, Erwin; Loritz, Ralf; Ehret, Uwe; Westhoff, Martijn; Kleidon, Axel; Savenije, Hubert

2017-04-01

It is flabbergasting to note that catchment systems often behave almost linearly, despite of the strong non-linearity of point scale soil water characteristics. In the present study we provide evidence that a thermodynamic treatment of environmental system dynamics is the key to understand how particularly a stronger spatial organization of catchments leads to a more linear rainfall runoff behavior. Our starting point is that water fluxes in a catchment are associated with fluxes of kinetic and potential energy while changes in subsurface water stocks go along with changes in potential energy and chemical energy of subsurface water. Steady state/local equilibrium of the entire system can be defined as a state of minimum free energy, reflecting an equilibrium subsurface water storage, which is determined catchment topography, soil water characteristics and water levels in the stream. Dynamics of the entire system, i.e. deviations from equilibrium storage, are 'pseudo' oscillations in a thermodynamic state space. Either to an excess potential energy in case of wetting while subsequent relaxation back to equilibrium requires drainage/water export. Or to an excess in capillary binding energy in case of driving, while relaxation back to equilibrium requires recharge of the subsurface water stock. While system dynamics is highly non-linear on the 'too dry branch' it is essentially linear on the 'too wet branch' in case of potential energy excess. A steepened topography, which reflects a stronger spatial organization, reduces the equilibrium storage of the catchment system to smaller values, thereby it increases the range of states where the systems behaves linearly due to an excess in potential energy. Contrarily to this a shift to finer textured soils increases the equilibrium storage, which implies that the range of states where the systems behaves linearly is reduced. In this context it is important to note that an increased internal organization of the system due to an elevated density of the preferential flow paths, imply a less non-linear system behavior. This is because they avoid persistence of very dry states system states by facilitating recharge of the soil moisture stock. Based on the proposed approach we compare dynamics of four distinctly different catchments in their respective state space and demonstrate the feasibility of the approach to explain differences and similarities in their rainfall runoff regimes.

Quantification of resilience to water scarcity, a dynamic measure in time and space

NASA Astrophysics Data System (ADS)

Simonovic, S. P.; Arunkumar, R.

2016-05-01

There are practical links between water resources management, climate change adaptation and sustainable development leading to reduction of water scarcity risk and re-enforcing resilience as a new development paradigm. Water scarcity, due to the global change (population growth, land use change and climate change), is of serious concern since it can cause loss of human lives and serious damage to the economy of a region. Unfortunately, in many regions of the world, water scarcity is, and will be unavoidable in the near future. As the scarcity is increasing, at the same time it erodes resilience, therefore global change has a magnifying effect on water scarcity risk. In the past, standard water resources management planning considered arrangements for prevention, mitigation, preparedness and recovery, as well as response. However, over the last ten years substantial progress has been made in establishing the role of resilience in sustainable development. Dynamic resilience is considered as a novel measure that provides for better understanding of temporal and spatial dynamics of water scarcity. In this context, a water scarcity is seen as a disturbance in a complex physical-socio-economic system. Resilience is commonly used as a measure to assess the ability of a system to respond and recover from a failure. However, the time independent static resilience without consideration of variability in space does not provide sufficient insight into system's ability to respond and recover from the failure state and was mostly used as a damage avoidance measure. This paper provides an original systems framework for quantification of resilience. The framework is based on the definition of resilience as the ability of physical and socio-economic systems to absorb disturbance while still being able to continue functioning. The disturbance depends on spatial and temporal perspectives and direct interaction between impacts of disturbance (social, health, economic, and other) and adaptive capacity of the system to absorb disturbance. Utility of the dynamic resilience is demonstrated through a single-purpose reservoir operation subject to different failure (water scarcity) scenarios. The reservoir operation is simulated using the system dynamics (SD) feedback-based object-oriented simulation approach.

A system dynamics model of human-water interaction in anthropogenic droughts

NASA Astrophysics Data System (ADS)

Blair, Peter; Buytaert, Wouter

2016-04-01

Modelling is set to be a key part of socio-hydrology's quest to understand the dynamics and long-term consequences of human-water interactions. As a subject in its infancy, still learning the questions to ask, conceptual models are of particular use in trying to understand the general nature of human-water systems. The conceptual model of Di Baldassarre et al. (2013), which investigates human-flood interactions, has been widely discussed, prompting great steps forward in understanding and coverage of socio-hydrology. The development of further conceptual models could generate further discussion and understanding. Flooding is one archetypal example of a system of human-water interaction; another is the case of water stress and drought. There has been a call to recognise and understand anthropogenic drought (Aghakouchak et al. 2015), and so this study investigates the nature of the socio-hydrological dynamics involved in these situations. Here we present a system dynamics model to simulate human-water interactions in the context of water-stressed areas, where drought is induced via a combination of lower than usual water availability and relatively high water use. It is designed based on an analysis of several case-studies where recent droughts have occurred, or where the prospect of drought looms. The locations investigated are Spain, Southeast Brazil, Northeast China and California. The numerical system dynamics model is based on causal loop, and stocks and flows diagrams, which are in turn developed from the qualitative analysis of the different cases studied. The study uses a comparative approach, which has the advantage of eliciting general system characteristics from the similarities between cases, while using the differences to determine the important factors which lead to different system behaviours. References: Aghakouchak, A., Feldman, D., Hoerling, M., Huxman, T., Lund, J., 2015. Recognize anthropogenic drought. Nature, 524, pp.409-411. Di Baldassarre, G., Viglione, A., Carr, G., Kuil, L., Salinas, J. L., Blöschl, G., 2013. Socio-hydrology: conceptualising human-flood interactions. Hydrology and Earth System Sciences, 17(8), pp.3295-3303. Available at: http://www.hydrol-earth-syst-sci.net/17/3295/2013/ [Accessed August 8, 2014].

Anomalous Dynamics of Water Confined in Protein-Protein and Protein-DNA Interfaces.

PubMed

Chong, Song-Ho; Ham, Sihyun

2016-10-06

Confined water often exhibits anomalous properties not observable in the bulk phase. Although water in hydrophobic confinement has been the focus of intense investigation, the behavior of water confined between hydrophilic surfaces, which are more frequently found in biological systems, has not been fully explored. Here, we investigate using molecular dynamics simulations dynamical properties of the water confined in hydrophilic protein-protein and protein-DNA interfaces. We find that the interfacial water exhibits glassy slow relaxations even at 300 K. In particular, the rotational dynamics show a logarithmic decay that was observed in glass-forming liquids at deeply supercooled states. We argue that such slow water dynamics are indeed induced by the hydrophilic binding surfaces, which is in opposition to the picture that the hydration water slaves protein motions. Our results will significantly impact the view on the role of water in biomolecular interactions.

DYNAMICS OF WATER TRANSPORT AND STORAGE IN CONIFERS STUDIED WITH DEUTERIUM AND HEAT TRACING TECHNIQUES

EPA Science Inventory

The volume and complexity of their vascular systems make the dynamics of long-distance water transport difficult to study. We used heat and deuterated water (D2O) as tracers to characterize whole-tree water transport and storage properties in individual trees belonging to the co...

Water resources planning based on complex system dynamics: A case study of Tianjin city

NASA Astrophysics Data System (ADS)

Zhang, X. H.; Zhang, H. W.; Chen, B.; Chen, G. Q.; Zhao, X. H.

2008-12-01

A complex system dynamic (SD) model focusing on water resources, termed as TianjinSD, is developed for the integrated and scientific management of the water resources of Tianjin, which contains information feedback that governs interactions in the system and is capable of synthesizing component-level knowledge into system behavior simulation at an integrated level, thus presenting reasonable predictive results for policy-making on water resources allocation and management. As for the Tianjin city, interactions among 96 components for 12 years are explored and four planning alternatives are chosen, one of which is based on the conventional mode assuming that the existing pattern of human activities will be prevailed, while the others are alternative planning designs based on the interaction of local authorities and planning researchers. Optimal mode is therefore obtained according to different scenarios when compared the simulation results for evaluation of different decisions and dynamic consequences.

A system dynamics simulation model for sustainable water resources management and agricultural development in the Volta River Basin, Ghana.

PubMed

Kotir, Julius H; Smith, Carl; Brown, Greg; Marshall, Nadine; Johnstone, Ron

2016-12-15

In a rapidly changing water resources system, dynamic models based on the notion of systems thinking can serve as useful analytical tools for scientists and policy-makers to study changes in key system variables over time. In this paper, an integrated system dynamics simulation model was developed using a system dynamics modelling approach to examine the feedback processes and interaction between the population, the water resource, and the agricultural production sub-sectors of the Volta River Basin in West Africa. The objective of the model is to provide a learning tool for policy-makers to improve their understanding of the long-term dynamic behaviour of the basin, and as a decision support tool for exploring plausible policy scenarios necessary for sustainable water resource management and agricultural development. Structural and behavioural pattern tests, and statistical test were used to evaluate and validate the performance of the model. The results showed that the simulated outputs agreed well with the observed reality of the system. A sensitivity analysis also indicated that the model is reliable and robust to uncertainties in the major parameters. Results of the business as usual scenario showed that total population, agricultural, domestic, and industrial water demands will continue to increase over the simulated period. Besides business as usual, three additional policy scenarios were simulated to assess their impact on water demands, crop yield, and net-farm income. These were the development of the water infrastructure (scenario 1), cropland expansion (scenario 2) and dry conditions (scenario 3). The results showed that scenario 1 would provide the maximum benefit to people living in the basin. Overall, the model results could help inform planning and investment decisions within the basin to enhance food security, livelihoods development, socio-economic growth, and sustainable management of natural resources. Copyright © 2016 Elsevier B.V. All rights reserved.

Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

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

Liu, Jian, E-mail: jianliupku@pku.edu.cn; State Key Joint Laboratory of Environmental Simulation and Pollution Control, College of Environmental Sciences and Engineering, Peking University, Beijing 100871; Zhang, Zhijun

Path integral Liouville dynamics (PILD) is applied to vibrational dynamics of several simple but representative realistic molecular systems (OH, water, ammonia, and methane). The dipole-derivative autocorrelation function is employed to obtain the infrared spectrum as a function of temperature and isotopic substitution. Comparison to the exact vibrational frequency shows that PILD produces a reasonably accurate peak position with a relatively small full width at half maximum. PILD offers a potentially useful trajectory-based quantum dynamics approach to compute vibrational spectra of molecular systems.

Dynamical properties of water in living cells

NASA Astrophysics Data System (ADS)

Piazza, Irina; Cupane, Antonio; Barbier, Emmanuel L.; Rome, Claire; Collomb, Nora; Ollivier, Jacques; Gonzalez, Miguel A.; Natali, Francesca

2018-02-01

With the aim of studying the effect of water dynamics on the properties of biological systems, in this paper, we present a quasi-elastic neutron scattering study on three different types of living cells, differing both in their morphological and tumor properties. The measured scattering signal, which essentially originates from hydrogen atoms present in the investigated systems, has been analyzed using a global fitting strategy using an optimized theoretical model that considers various classes of hydrogen atoms and allows disentangling diffusive and rotational motions. The approach has been carefully validated by checking the reliability of the calculation of parameters and their 99% confidence intervals. We demonstrate that quasi-elastic neutron scattering is a suitable experimental technique to characterize the dynamics of intracellular water in the angstrom/picosecond space/time scale and to investigate the effect of water dynamics on cellular biodiversity.

Dynamics of the Urban Water-Energy Nexuses of Mumbai and London

NASA Astrophysics Data System (ADS)

De Stercke, S.; Mijic, A.; Buytaert, W.; Chaturvedi, V.

2016-12-01

Both in developing as well as industrialized countries, cities are seeing their populations increase as more people concentrate in urban settlements. This burdens existing water and energy systems, which are also increasingly stressed on the supply side due to availability, and policy goals. In addition to the water and energy embedded in the electricity, fuels and water delivered to the city, the linkages in the urban environment itself are important and in magnitude they significantly exceed those upstream in the case of industrialized countries. However, little research has been published on urban water-energy linkages in developing countries. For cities in general, there is also a dearth of studies on the dynamics of these linkages with urban growth and socioeconomic development, and hence of the mutual influence of the urban water and energy systems. System dynamics modeling was used to understand and simulate these dynamics, building on modeling techniques from the water, energy, and urban systems literature. For each of the two characteristically different cities of Mumbai and London a model was constructed and calibrated with data from various public sources and personal interviews. The differences between the two cases are discussed by means of the models. Transition pathways to sustainable cities with respect to water use, energy use and greenhouse gas emissions are illustrated for each city. Furthermore, uncertainties and model sensitivity, and their implications, are presented. Finally, applicability of either or a hybrid of these models to other cities is investigated.

Dynamics of water transport and storage in conifers studied with deuterium and heat tracing techniques.

Treesearch

F.C. Meinzer; J.R. Brooks; J.-C. Domec; B.L. Gartner; J.M. Warren; D.R. Woodruff; K. Bible; D.C. Shaw

2006-01-01

The volume and complexity of their vascular systems make the dynamics of tong-distance water transport in large trees difficult to study. We used heat and deuterated water (D20) as tracers to characterize whole-tree water transport and storage properties in individual trees belonging to the coniferous species Pseudotsuga menziesii...

Sensitivity of emergent sociohydrologic dynamics to internal system properties and external sociopolitical factors: Implications for water management

NASA Astrophysics Data System (ADS)

Elshafei, Y.; Tonts, M.; Sivapalan, M.; Hipsey, M. R.

2016-06-01

It is increasingly acknowledged that effective management of water resources requires a holistic understanding of the coevolving dynamics inherent in the coupled human-hydrology system. One of the fundamental information gaps concerns the sensitivity of coupled system feedbacks to various endogenous system properties and exogenous societal contexts. This paper takes a previously calibrated sociohydrology model and applies an idealized implementation, in order to: (i) explore the sensitivity of emergent dynamics resulting from bidirectional feedbacks to assumptions regarding (a) internal system properties that control the internal dynamics of the coupled system and (b) the external sociopolitical context; and (ii) interpret the results within the context of water resource management decision making. The analysis investigates feedback behavior in three ways, (a) via a global sensitivity analysis on key parameters and assessment of relevant model outputs, (b) through a comparative analysis based on hypothetical placement of the catchment along various points on the international sociopolitical gradient, and (c) by assessing the effects of various direct management intervention scenarios. Results indicate the presence of optimum windows that might offer the greatest positive impact per unit of management effort. Results further advocate management tools that encourage an adaptive learning, community-based approach with respect to water management, which are found to enhance centralized policy measures. This paper demonstrates that it is possible to use a place-based sociohydrology model to make abstractions as to the dynamics of bidirectional feedback behavior, and provide insights as to the efficacy of water management tools under different circumstances.

The water-energy nexus at water supply and its implications on the integrated water and energy management.

PubMed

Khalkhali, Masoumeh; Westphal, Kirk; Mo, Weiwei

2018-09-15

Water and energy are highly interdependent in the modern world, and hence, it is important to understand their constantly changing and nonlinear interconnections to inform the integrated management of water and energy. In this study, a hydrologic model, a water systems model, and an energy model were developed and integrated into a system dynamics modeling framework. This framework was then applied to a water supply system in the northeast US to capture its water-energy interactions under a set of future population, climate, and system operation scenarios. A hydrologic model was first used to simulate the system's hydrologic inflows and outflows under temperature and precipitation changes on a weekly-basis. A water systems model that combines the hydrologic model and management rules (e.g., water release and transfer) was then developed to dynamically simulate the system's water storage and water head. Outputs from the water systems model were used in the energy model to estimate hydropower generation. It was found that critical water-energy synergies and tradeoffs exist, and there is a possibility for integrated water and energy management to achieve better outcomes. This analysis also shows the importance of a holistic understanding of the systems as a whole, which would allow utility managers to make proactive long-term management decisions. The modeling framework is generalizable to other water supply systems with hydropower generation capacities to inform the integrated management of water and energy resources. Copyright © 2018 Elsevier B.V. All rights reserved.

Molecular dynamics approach to water structure of HII mesophase of monoolein

NASA Astrophysics Data System (ADS)

Kolev, Vesselin; Ivanova, Anela; Madjarova, Galia; Aserin, Abraham; Garti, Nissim

2012-02-01

The goal of the present work is to study theoretically the structure of water inside the water cylinder of the inverse hexagonal mesophase (HII) of glyceryl monooleate (monoolein, GMO), using the method of molecular dynamics. To simplify the computational model, a fixed structure of the GMO tube is maintained. The non-standard cylindrical geometry of the system required the development and application of a novel method for obtaining the starting distribution of water molecules. A predictor-corrector schema is employed for generation of the initial density of water. Molecular dynamics calculations are performed at constant volume and temperature (NVT ensemble) with 1D periodic boundary conditions applied. During the simulations the lipid structure is kept fixed, while the dynamics of water is unrestrained. Distribution of hydrogen bonds and density as well as radial distribution of water molecules across the water cylinder show the presence of water structure deep in the cylinder (about 6 Å below the GMO heads). The obtained results may help understanding the role of water structure in the processes of insertion of external molecules inside the GMO/water system. The present work has a semi-quantitative character and it should be considered as the initial stage of more comprehensive future theoretical studies.

Glasslike dynamical behavior of the plastocyanin hydration water

NASA Astrophysics Data System (ADS)

Bizzarri, Anna Rita; Paciaroni, Alessandro; Cannistraro, Salvatore

2000-09-01

The dynamical behavior of water around plastocyanin has been investigated in a wide temperature range by molecular dynamics simulation. The mean square displacements of water oxygen atoms show, at long times, a tα trend for all temperatures. Below 150 K, α is constant and equal to 1; at higher temperatures it drops to a value significantly smaller than 1, and thereafter decreases with increasing temperature. The occurrence of such an anomalous diffusion matches the onset of the dynamical transition observed in the protein. The intermediate scattering function of water is characterized, at high temperature, by a stretched exponential decay evolving, at low temperature, toward a two step relaxation behavior, which becomes more evident on increasing the exchanged wave vector q. Both the mean square displacements and the intermediate scattering functions show, beyond the ballistic regime, a plateau, which progressively extends for longer times as long as the temperature is lowered, such behavior reflecting trapping of water molecules within a cage formed by the nearest neighbors. At low temperature, a low frequency broad inelastic peak is observed in the dynamical structure factor of hydration water; such an excess of vibrational modes being reminiscent of the boson peak, characteristic of disordered, amorphous systems. All these features, which are typical of complex systems, can be traced back to the glassy character of the hydration water and suggest a dynamical coupling occurring at the macromolecule-solvent interface.

IPA (v1): a framework for agent-based modelling of soil water movement

NASA Astrophysics Data System (ADS)

Mewes, Benjamin; Schumann, Andreas H.

2018-06-01

In the last decade, agent-based modelling (ABM) became a popular modelling technique in social sciences, medicine, biology, and ecology. ABM was designed to simulate systems that are highly dynamic and sensitive to small variations in their composition and their state. As hydrological systems, and natural systems in general, often show dynamic and non-linear behaviour, ABM can be an appropriate way to model these systems. Nevertheless, only a few studies have utilized the ABM method for process-based modelling in hydrology. The percolation of water through the unsaturated soil is highly responsive to the current state of the soil system; small variations in composition lead to major changes in the transport system. Hence, we present a new approach for modelling the movement of water through a soil column: autonomous water agents that transport water through the soil while interacting with their environment as well as with other agents under physical laws.

Resource Recovery-based Sustainable Water Systems - the City of Tomorrow

EPA Science Inventory

Urban water systems are an example of complex, dynamic human-environment coupled systems which exhibit emergent behaviors that transcends individual scientific disciplines. To address the complexities associated with municipal water issues there is a need to shift from our tradi...

Operationalizing sustainability in urban coastal systems: a system dynamics analysis.

PubMed

Mavrommati, Georgia; Bithas, Kostas; Panayiotidis, Panayiotis

2013-12-15

We propose a system dynamics approach for Ecologically Sustainable Development (ESD) in urban coastal systems. A systematic analysis based on theoretical considerations, policy analysis and experts' knowledge is followed in order to define the concept of ESD. The principles underlying ESD feed the development of a System Dynamics Model (SDM) that connects the pollutant loads produced by urban systems' socioeconomic activities with the ecological condition of the coastal ecosystem that it is delineated in operational terms through key biological elements defined by the EU Water Framework Directive. The receiving waters of the Athens Metropolitan area, which bears the elements of typical high population density Mediterranean coastal city but which currently has also new dynamics induced by the ongoing financial crisis, are used as an experimental system for testing a system dynamics approach to apply the concept of ESD. Systems' thinking is employed to represent the complex relationships among the components of the system. Interconnections and dependencies that determine the potentials for achieving ESD are revealed. The proposed system dynamics analysis can facilitate decision makers to define paths of development that comply with the principles of ESD. Copyright © 2013 Elsevier Ltd. All rights reserved.

Large scale dynamic systems

NASA Technical Reports Server (NTRS)

Doolin, B. F.

1975-01-01

Classes of large scale dynamic systems were discussed in the context of modern control theory. Specific examples discussed were in the technical fields of aeronautics, water resources and electric power.

Dynamical stabilization of grazing systems: An interplay among plant-water interaction, overgrazing and a threshold management policy.

PubMed

Costa, Michel Iskin da Silveira; Meza, Magno Enrique Mendoza

2006-12-01

In a plant-herbivore system, a management strategy called threshold policy is proposed to control grazing intensity where the vegetation dynamics is described by a plant-water interaction model. It is shown that this policy can lead the vegetation density to a previously chosen level under an overgrazing regime. This result is obtained despite both the potential occurrence of vegetation collapse due to overgrazing and the possibility of complex dynamics sensitive to vegetation initial densities and parameter uncertainties.

Consequences of chirality on the dynamics of a water-soluble supramolecular polymer.

PubMed

Baker, Matthew B; Albertazzi, Lorenzo; Voets, Ilja K; Leenders, Christianus M A; Palmans, Anja R A; Pavan, Giovanni M; Meijer, E W

2015-02-20

The rational design of supramolecular polymers in water is imperative for their widespread use, but the design principles for these systems are not well understood. Herein, we employ a multi-scale (spatial and temporal) approach to differentiate two analogous water-soluble supramolecular polymers: one with and one without a stereogenic methyl. Initially aiming simply to understand the molecular behaviour of these systems in water, we find that while the fibres may look identical, the introduction of homochirality imparts a higher level of internal order to the supramolecular polymer. Although this increased order does not seem to affect the basic dimensions of the supramolecular fibres, the equilibrium dynamics of the polymers differ by almost an order of magnitude. This report represents the first observation of a structure/property relationship with regard to equilibrium dynamics in water-soluble supramolecular polymers.

Consequences of chirality on the dynamics of a water-soluble supramolecular polymer

NASA Astrophysics Data System (ADS)

Baker, Matthew B.; Albertazzi, Lorenzo; Voets, Ilja K.; Leenders, Christianus M. A.; Palmans, Anja R. A.; Pavan, Giovanni M.; Meijer, E. W.

2015-02-01

The rational design of supramolecular polymers in water is imperative for their widespread use, but the design principles for these systems are not well understood. Herein, we employ a multi-scale (spatial and temporal) approach to differentiate two analogous water-soluble supramolecular polymers: one with and one without a stereogenic methyl. Initially aiming simply to understand the molecular behaviour of these systems in water, we find that while the fibres may look identical, the introduction of homochirality imparts a higher level of internal order to the supramolecular polymer. Although this increased order does not seem to affect the basic dimensions of the supramolecular fibres, the equilibrium dynamics of the polymers differ by almost an order of magnitude. This report represents the first observation of a structure/property relationship with regard to equilibrium dynamics in water-soluble supramolecular polymers.

Dynamic versus static allocation policies in multipurpose multireservoir systems

NASA Astrophysics Data System (ADS)

Tilmant, A.; Goor, Q.; Pinte, D.; van der Zaag, P.

2007-12-01

As the competition for water is likely to increase in the near future due to socioeconomic development and population growth, water resources managers will face hard choices when allocating water between competing users. Because water is a vital resource used in multiple sectors, including the environment, the allocation is inherently a political and social process, which is likely to become increasingly scrutinized as the competition grows between the different sectors. Since markets are usually absent or ineffective, the allocation of water between competing demands is achieved administratively taking into account key objectives such as economic efficiency, equity and maintaining the ecological integrity. When crop irrigation is involved, water is usually allocated by a system of annual rights to use a fixed, static, volume of water. In a fully-allocated basin, moving from a static to a dynamic allocation process, whereby the policies are regularly updated according to the hydrologic status of the river basin, is the first step towards the development of river basin management strategies that increase the productivity of water. More specifically, in a multipurpose multireservoir system, continuously adjusting release and withdrawal decisions based on the latest hydrologic information will increase the benefits derived from the system. However, the extent to which such an adjustment can be achieved results from complex spatial and temporal interactions between the physical characteristics of the water resources system (storage, natural flows), the economic and social consequences of rationing and the impacts on natural ecosystems. The complexity of the decision-making process, which requires the continuous evaluation of numerous trade-offs, calls for the use of integrated hydrologic-economic models. This paper compares static and dynamic management approaches for a cascade of hydropower-irrigation reservoirs using stochastic dual dynamic programming (SDDP) formulations. As its name indicates, SDDP is an extension of SDP that removes the curse of dimensionality found in discrete SDP and can therefore be used to analyze large-scale water resources systems. For the static approach, the multiobjective (irrigation-hydropower) optimization problem is solved using the constraint method, i.e. net benefits from hydropower generation are maximized and irrigation water withdrawals are additional constraints. In the dynamic approach, the SDDP model seeks to maximize the net benefits of both hydropower and irrigation crop production. A cascade of 8 reservoirs in the Turkish and Syrian parts of the Euphrates river basin is used as a case study.

Model development for prediction of soil water dynamics in plant production.

PubMed

Hu, Zhengfeng; Jin, Huixia; Zhang, Kefeng

2015-09-01

Optimizing water use in agriculture and medicinal plants is crucially important worldwide. Soil sensor-controlled irrigation systems are increasingly becoming available. However it is questionable whether irrigation scheduling based on soil measurements in the top soil could make best use of water for deep-rooted crops. In this study a mechanistic model was employed to investigate water extraction by a deep-rooted cabbage crop from the soil profile throughout crop growth. The model accounts all key processes governing water dynamics in the soil-plant-atmosphere system. Results show that the subsoil provides a significant proportion of the seasonal transpiration, about a third of water transpired over the whole growing season. This suggests that soil water in the entire root zone should be taken into consideration in irrigation scheduling, and for sensor-controlled irrigation systems sensors in the subsoil are essential for detecting soil water status for deep-rooted crops.

The AgroEcoSystem (AgES) response-function model simulates layered soil water dynamics in semi-arid Colorado: sensitivity and calibration

USDA-ARS?s Scientific Manuscript database

Simulation of vertical soil hydrology is a critical component of simulating even more complex soil water dynamics in space and time, including land-atmosphere and subsurface interactions. The AgroEcoSystem (AgES) model is defined here as a single land unit implementation of the full AgES-W (Watershe...

Novel approach to evaluate the dynamic variation of wind drift and evaporation losses under moving irrigation systems

Treesearch

Sayed-Hossein Sadeghi; Troy R. Peters; Mohammad Z. Amini; Sparkle L. Malone; Hank W. Loescher

2015-01-01

The increased need for water and food security requires the development of new approaches to save water through irrigation management strategies, particularly for center pivot irrigation. To do so entails monitoring of the dynamic variation in wind drift and evaporation losses (WDELs) of irrigation systems under different weather conditions and for relatively long time...

Bütschli dynamic droplet system.

PubMed

Armstrong, Rachel; Hanczyc, Martin

2013-01-01

Dynamical oil-water systems such as droplets display lifelike properties and may lend themselves to chemical programming to perform useful work, specifically with respect to the built environment. We present Bütschli water-in-oil droplets as a model for further investigation into the development of a technology with living properties. Otto Bütschli first described the system in 1898, when he used alkaline water droplets in olive oil to initiate a saponification reaction. This simple recipe produced structures that moved and exhibited characteristics that resembled, at least superficially, the amoeba. We reconstructed the Bütschli system and observed its life span under a light microscope, observing chemical patterns and droplet behaviors in nearly three hundred replicate experiments. Self-organizing patterns were observed, and during this dynamic, embodied phase the droplets provided a means of introducing temporal and spatial order in the system with the potential for chemical programmability. The authors propose that the discrete formation of dynamic droplets, characterized by their lifelike behavior patterns, during a variable window of time (from 30 s to 30 min after the addition of alkaline water to the oil phase), qualify this system as an example of living technology. The analysis of the Bütschli droplets suggests that a set of conditions may precede the emergence of lifelike characteristics and exemplifies the richness of this rudimentary chemical system, not only for artificial life investigations but also for possible real-world applications in architectural practice.

Retardation of Bulk Water Dynamics by Disaccharide Osmolytes

NASA Astrophysics Data System (ADS)

Shukla, Nimesh; Chen, Lee; Pomarico, Enrico; Chergui, Majed; Othon, Christina

Bioprotective nature of disaccharides is hypothesized to derive from the modification of the hydrogen bonding network of water which protects biomolecules through lowered water activity at the protein interface. Using ultrafast fluorescence spectroscopy, we measured the relaxation of bulk water dynamics around the induced dipole moment of two fluorescent probes (Lucifer Yellow Ethylenediamine and Tryptophan). Our results indicate a reduction in bulk water reorganization rate of approximately 30%. We observe this retardation in the low concentration regime measured at 0.1 and 0.25 M, far below the onset of glassy dynamics. This water structuring should be significant in crowded biological systems, contributing to a global change in protein energy landscape, resulting in a significant enhancement of protein stability under environmental stress. We observed similar dynamic reduction for two disaccharide osmolytes, sucrose and trehalose, with trehalose being the more effective in reducing solvation dynamics.

Incorporating Social System Dynamics into the Food-Energy-Water System Resilience-Sustainability Modeling Process

NASA Astrophysics Data System (ADS)

Givens, J.; Padowski, J.; Malek, K.; Guzman, C.; Boll, J.; Adam, J. C.; Witinok-Huber, R.

2017-12-01

In the face of climate change and multi-scalar governance objectives, achieving resilience of food-energy-water (FEW) systems requires interdisciplinary approaches. Through coordinated modeling and management efforts, we study "Innovations in the Food-Energy-Water Nexus (INFEWS)" through a case-study in the Columbia River Basin. Previous research on FEW system management and resilience includes some attention to social dynamics (e.g., economic, governance); however, more research is needed to better address social science perspectives. Decisions ultimately taken in this river basin would occur among stakeholders encompassing various institutional power structures including multiple U.S. states, tribal lands, and sovereign nations. The social science lens draws attention to the incompatibility between the engineering definition of resilience (i.e., return to equilibrium or a singular stable state) and the ecological and social system realities, more explicit in the ecological interpretation of resilience (i.e., the ability of a system to move into a different, possibly more resilient state). Social science perspectives include but are not limited to differing views on resilience as normative, system persistence versus transformation, and system boundary issues. To expand understanding of resilience and objectives for complex and dynamic systems, concepts related to inequality, heterogeneity, power, agency, trust, values, culture, history, conflict, and system feedbacks must be more tightly integrated into FEW research. We identify gaps in knowledge and data, and the value and complexity of incorporating social components and processes into systems models. We posit that socio-biophysical system resilience modeling would address important complex, dynamic social relationships, including non-linear dynamics of social interactions, to offer an improved understanding of sustainable management in FEW systems. Conceptual modeling that is presented in our study, represents a starting point for a continued research agenda that incorporates social dynamics into FEW system resilience and management.

Collective Behavior of Camphor Floats Migrating on the Water Surface

NASA Astrophysics Data System (ADS)

Nishimori, Hiraku; Suematsu, Nobuhiko J.; Nakata, Satoshi

2017-10-01

As simple and easily controllable objects among various self-propelled particles, camphor floats on the water surface have been widely recognized. In this paper, we introduce characteristic behaviors and discuss the background mechanism of camphor floats on water, both in isolated and non-isolated conditions. In particular, we focus on: (i) the transition of dynamical characters through bifurcations exhibited by systems with small number of camphor floats and (ii) the emergence of a rich variety of complex dynamics observed in systems with large number camphor floats, and attempt to elucidate these phenomena through mathematical modeling as well as experimental analysis. Finally, we discuss the connection of the dynamics of camphor floats to that of a wider class of complex and sophisticated dynamics exhibited by various types of self-propelled particles.

In situ monitoring of H and O stable isotopes in soil water reveals ecohydrologic dynamics in managed soil systems [Urban ecohydrologic dynamics revealed by in situ monitoring of H and O stable isotopes in soil water

DOE PAGES

Oerter, Erik J.; Bowen, Gabriel

2017-04-12

The water cycle in urban and hydrologically managed settings is subject to perturbations that are dynamic on small spatial and temporal scales; the effects of which may be especially profound in soils. We deploy a membrane inlet-based laser spectroscopy system in conjunction with soil moisture and temperature sensors to monitor soil water dynamics and H and O stable isotope ratios (δ 2H and δ 18O values) in a seasonally irrigated urban-landscaped garden soil over the course of 9 months between the cessation of irrigation in the autumn and the onset of irrigation through the summer. Here, we find that soilmore » water δ 2H and δ 18O values predominately reflect seasonal precipitation and irrigation inputs. A comparison of total soil water by cryogenic extraction and mobile soil water measured by in situ water vapor probes reveals that initial infiltration events after long periods of soil drying (the autumn season in this case) emplace water into the soil matrix that is not easily replaced by, or mixed with, successive pulses of infiltrating soil water. Tree stem xylem water H and O stable isotope composition did not match that of available water sources. Our findings suggest that partitioning of soil water into mobile and immobile “pools” and resulting ecohydrologic separation may occur in engineered and hydrologically managed soils and not be limited to natural settings. Furthermore, the laser spectroscopy method detailed here has potential to yield insights in a variety of critical zone and vadose zone studies, potential that is heightened by the simplicity and portability of the system.« less

In situ monitoring of H and O stable isotopes in soil water reveals ecohydrologic dynamics in managed soil systems [Urban ecohydrologic dynamics revealed by in situ monitoring of H and O stable isotopes in soil water

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

Oerter, Erik J.; Bowen, Gabriel

The water cycle in urban and hydrologically managed settings is subject to perturbations that are dynamic on small spatial and temporal scales; the effects of which may be especially profound in soils. We deploy a membrane inlet-based laser spectroscopy system in conjunction with soil moisture and temperature sensors to monitor soil water dynamics and H and O stable isotope ratios (δ 2H and δ 18O values) in a seasonally irrigated urban-landscaped garden soil over the course of 9 months between the cessation of irrigation in the autumn and the onset of irrigation through the summer. Here, we find that soilmore » water δ 2H and δ 18O values predominately reflect seasonal precipitation and irrigation inputs. A comparison of total soil water by cryogenic extraction and mobile soil water measured by in situ water vapor probes reveals that initial infiltration events after long periods of soil drying (the autumn season in this case) emplace water into the soil matrix that is not easily replaced by, or mixed with, successive pulses of infiltrating soil water. Tree stem xylem water H and O stable isotope composition did not match that of available water sources. Our findings suggest that partitioning of soil water into mobile and immobile “pools” and resulting ecohydrologic separation may occur in engineered and hydrologically managed soils and not be limited to natural settings. Furthermore, the laser spectroscopy method detailed here has potential to yield insights in a variety of critical zone and vadose zone studies, potential that is heightened by the simplicity and portability of the system.« less

Microscopic mechanism of protein cryopreservation in an aqueous solution with trehalose

PubMed Central

Corradini, Dario; Strekalova, Elena G.; Stanley, H. Eugene; Gallo, Paola

2013-01-01

In order to investigate the cryoprotective mechanism of trehalose on proteins, we use molecular dynamics computer simulations to study the microscopic dynamics of water upon cooling in an aqueous solution of lysozyme and trehalose. We find that the presence of trehalose causes global retardation of the dynamics of water. Comparing aqueous solutions of lysozyme with/without trehalose, we observe that the dynamics of water in the hydration layers close to the protein is dramatically slower when trehalose is present in the system. We also analyze the structure of water and trehalose around the lysozyme and find that the trehalose molecules form a cage surrounding the protein that contains very slow water molecules. We conclude that the transient cage of trehalose molecules that entraps and slows the water molecules prevents the crystallisation of protein hydration water upon cooling. PMID:23390573

Microscopic mechanism of protein cryopreservation in an aqueous solution with trehalose.

PubMed

Corradini, Dario; Strekalova, Elena G; Stanley, H Eugene; Gallo, Paola

2013-01-01

In order to investigate the cryoprotective mechanism of trehalose on proteins, we use molecular dynamics computer simulations to study the microscopic dynamics of water upon cooling in an aqueous solution of lysozyme and trehalose. We find that the presence of trehalose causes global retardation of the dynamics of water. Comparing aqueous solutions of lysozyme with/without trehalose, we observe that the dynamics of water in the hydration layers close to the protein is dramatically slower when trehalose is present in the system. We also analyze the structure of water and trehalose around the lysozyme and find that the trehalose molecules form a cage surrounding the protein that contains very slow water molecules. We conclude that the transient cage of trehalose molecules that entraps and slows the water molecules prevents the crystallisation of protein hydration water upon cooling.

Water dynamics in rigid ionomer networks.

PubMed

Osti, N C; Etampawala, T N; Shrestha, U M; Aryal, D; Tyagi, M; Diallo, S O; Mamontov, E; Cornelius, C J; Perahia, D

2016-12-14

The dynamics of water within ionic polymer networks formed by sulfonated poly(phenylene) (SPP), as revealed by quasi-elastic neutron scattering (QENS), is presented. These polymers are distinguished from other ionic macromolecules by their rigidity and therefore in their network structure. QENS measurements as a function of temperature as the fraction of ionic groups and humidity were varied have shown that the polymer molecules are immobile while absorbed water molecules remain dynamic. The water molecules occupy multiple sites, either bound or loosely constrained, and bounce between the two. With increasing temperature and hydration levels, the system becomes more dynamic. Water molecules remain mobile even at subzero temperatures, illustrating the applicability of the SPP membrane for selective transport over a broad temperature range.

Dynamical behaviors of structural, constrained and free water in calcium- and magnesium-silicate-hydrate gels

DOE PAGES

Le, Peisi; Fratini, Emiliano; Ito, Kanae; ...

2016-01-28

We present the hypothesis that the mechanical properties of cement pastes depend strongly on their porosities. In a saturated paste, the porosity links to the free water volume after hydration. Structural water, constrained water, and free water have different dynamical behavior. Hence, it should be possible to extract information on pore system by exploiting the water dynamics. With our experiments we investigated the slow dynamics of hydration water confined in calcium- and magnesium-silicate-hydrate (C-S-H and M-S-H) gels using high-resolution quasi-elastic neutron scattering (QENS) technique. C-S-H and M-S-H are the chemical binders present in calcium rich and magnesium rich cements. Wemore » measured three M-S-H samples: pure M-S-H, M-S-H with aluminum-silicate nanotubes (ASN), and M-S-H with carboxyl group functionalized ASN (ASN-COOH). A C-S-H sample with the same water content (i.e. 0.3) is also studied for comparison. We found that structural water in the gels contributes to the elastic component of the QENS spectrum, while constrained water and free water contribute the quasi-elastic component. The quantitative analysis suggests that the three components vary for different samples and indicate the variance in the system porosity, which controls the mechanical properties of cement pastes.« less

Dynamical behaviors of structural, constrained and free water in calcium- and magnesium-silicate-hydrate gels

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

Le, Peisi; Fratini, Emiliano; Ito, Kanae

We present the hypothesis that the mechanical properties of cement pastes depend strongly on their porosities. In a saturated paste, the porosity links to the free water volume after hydration. Structural water, constrained water, and free water have different dynamical behavior. Hence, it should be possible to extract information on pore system by exploiting the water dynamics. With our experiments we investigated the slow dynamics of hydration water confined in calcium- and magnesium-silicate-hydrate (C-S-H and M-S-H) gels using high-resolution quasi-elastic neutron scattering (QENS) technique. C-S-H and M-S-H are the chemical binders present in calcium rich and magnesium rich cements. Wemore » measured three M-S-H samples: pure M-S-H, M-S-H with aluminum-silicate nanotubes (ASN), and M-S-H with carboxyl group functionalized ASN (ASN-COOH). A C-S-H sample with the same water content (i.e. 0.3) is also studied for comparison. We found that structural water in the gels contributes to the elastic component of the QENS spectrum, while constrained water and free water contribute the quasi-elastic component. The quantitative analysis suggests that the three components vary for different samples and indicate the variance in the system porosity, which controls the mechanical properties of cement pastes.« less

Avoiding the Water-Climate-Poverty Trap: Adaptive Risk Management for Bangladesh's Coastal Embankments

NASA Astrophysics Data System (ADS)

Hall, J. W.

2015-12-01

Our recent research on water security (Sadoff et al., 2015, Dadson et al., 2015) has revealed the dynamic relationship between water security and human well-being. A version of this dynamic is materialising in the coastal polder areas of Khulna, Bangladesh. Repeated coastal floods increase salinity, wipe out agricultural yields for several years and increase out-migration. As a tool to help inform and target future cycles of investment in improvements to the coastal embankments, in this paper we propose a dynamical model of biophysical processes and human well-being, which downscales our previous research to the Khulna region. State variables in the model include agricultural production, population, life expectancy and child mortality. Possible infrastructure interventions include embankment improvements, groundwater wells and drainage infrastructure. Hazard factors include flooding, salinization and drinking water pollution. Our system model can be used to inform adaptation decision making by testing the dynamical response of the system to a range of possible policy interventions, under uncertain future conditions. The analysis is intended to target investment and enable adaptive resource reallocation based on learning about the system response to interventions over the seven years of our research programme. The methodology and paper will demonstrate the complex interplay of factors that determine system vulnerability to climate change. The role of climate change uncertainties (in terms of mean sea level rise and storm surge frequency) will be evaluated alongside multiple other uncertain factors that determine system response. Adaptive management in a 'learning system' will be promoted as a mechanism for coping with climate uncertainties. References:Dadson, S., Hall, J.W., Garrick, D., Sadoff, C. and Grey, D. Water security, risk and economic growth: lessons from a dynamical systems model, Global Environmental Change, in review.Sadoff, C.W., Hall, J.W., Grey, D., Aerts, J.C.J.H., Ait-Kadi, M., Brown, C., Cox, A., Dadson, S., Garrick, D., Kelman, J., McCornick, P., Ringler, C., Rosegrant, M., Whittington, D. and Wiberg, D. Securing Water, Sustaining Growth: Report of the GWP/OECD Task Force on Water Security and Sustainable Growth, University of Oxford, April 2015, 180pp.

Seasonal Water Balance Forecasts for Drought Early Warning in Ethiopia

NASA Astrophysics Data System (ADS)

Spirig, Christoph; Bhend, Jonas; Liniger, Mark

2016-04-01

Droughts severely impact Ethiopian agricultural production. Successful early warning for drought conditions in the upcoming harvest season therefore contributes to better managing food shortages arising from adverse climatic conditions. So far, however, meteorological seasonal forecasts have not been used in Ethiopia's national food security early warning system (i.e. the LEAP platform). Here we analyse the forecast quality of seasonal forecasts of total rainfall and of the meteorological water balance as a proxy for plant available water. We analyse forecast skill of June to September rainfall and water balance from dynamical seasonal forecast systems, the ECMWF System4 and EC-EARTH global forecasting systems. Rainfall forecasts outperform forecasts assuming a stationary climate mainly in north-eastern Ethiopia - an area that is particularly vulnerable to droughts. Forecasts of the water balance index seem to be even more skilful and thus more useful than pure rainfall forecasts. The results vary though for different lead times and skill measures employed. We further explore the potential added value of dynamically downscaling the forecasts through several dynamical regional climate models made available through the EU FP7 project EUPORIAS. Preliminary results suggest that dynamically downscaled seasonal forecasts are not significantly better compared with seasonal forecasts from the global models. We conclude that seasonal forecasts of a simple climate index such as the water balance have the potential to benefit drought early warning in Ethiopia, both due to its positive predictive skill and higher usefulness than seasonal mean quantities.

Multiscale Modeling of Human-Water Interactions: The Role of Time-Scales

NASA Astrophysics Data System (ADS)

Bloeschl, G.; Sivapalan, M.

2015-12-01

Much of the interest in hydrological modeling in the past decades revolved around resolving spatial variability. With the rapid changes brought about by human impacts on the hydrologic cycle, there is now an increasing need to refocus on time dependency. We present a co-evolutionary view of hydrologic systems, in which every part of the system including human systems, co-evolve, albeit at different rates. The resulting coupled human-nature system is framed as a dynamical system, characterized by interactions of fast and slow time scales and feedbacks between environmental and social processes. This gives rise to emergent phenomena such as the levee effect, adaptation to change and system collapse due to resource depletion. Changing human values play a key role in the emergence of these phenomena and should therefore be considered as internal to the system in a dynamic way. The co-evolutionary approach differs from the traditional view of water resource systems analysis as it allows for path dependence, multiple equilibria, lock-in situations and emergent phenomena. The approach may assist strategic water management for long time scales through facilitating stakeholder participation, exploring the possibility space of alternative futures, and helping to synthesise the observed dynamics of different case studies. Future research opportunities include the study of how changes in human values are connected to human-water interactions, historical analyses of trajectories of system co-evolution in individual places and comparative analyses of contrasting human-water systems in different climate and socio-economic settings. Reference Sivapalan, M. and G. Blöschl (2015) Time Scale Interactions and the Co-evolution of Humans and Water. Water Resour. Res., 51, in press.

Understanding ecohydrological connectivity in savannas: A system dynamics modeling approach

USDA-ARS?s Scientific Manuscript database

Ecohydrological connectivity is a system-level property that results from the linkages in the networks of water transport through ecosystems, by which feedback effects and other emergent system behaviors may be generated. We created a systems dynamic model that represents primary ecohydrological net...

Developing a Dynamic SPARROW Water Quality Decision Support System Using NASA Remotely-Sensed Products

NASA Astrophysics Data System (ADS)

Al-Hamdan, M. Z.; Smith, R. A.; Hoos, A.; Schwarz, G. E.; Alexander, R. B.; Crosson, W. L.; Srikishen, J.; Estes, M., Jr.; Cruise, J.; Al-Hamdan, A.; Ellenburg, W. L., II; Flores, A.; Sanford, W. E.; Zell, W.; Reitz, M.; Miller, M. P.; Journey, C. A.; Befus, K. M.; Swann, R.; Herder, T.; Sherwood, E.; Leverone, J.; Shelton, M.; Smith, E. T.; Anastasiou, C. J.; Seachrist, J.; Hughes, A.; Graves, D.

2017-12-01

The USGS Spatially Referenced Regression on Watershed Attributes (SPARROW) surface water quality modeling system has been widely used for long term, steady state water quality analysis. However, users have increasingly requested a dynamic version of SPARROW that can provide seasonal estimates of nutrients and suspended sediment to receiving waters. The goal of this NASA-funded project is to develop a dynamic decision support system to enhance the southeast SPARROW water quality model and finer-scale dynamic models for selected coastal watersheds through the use of remotely-sensed data and other NASA Land Information System (LIS) products. The spatial and temporal scale of satellite remote sensing products and LIS modeling data make these sources ideal for the purposes of development and operation of the dynamic SPARROW model. Remote sensing products including MODIS vegetation indices, SMAP surface soil moisture, and OMI atmospheric chemistry along with LIS-derived evapotranspiration (ET) and soil temperature and moisture products will be included in model development and operation. MODIS data will also be used to map annual land cover/land use in the study areas and in conjunction with Landsat and Sentinel to identify disturbed areas that might be sources of sediment and increased phosphorus loading through exposure of the bare soil. These data and others constitute the independent variables in a regression analysis whose dependent variables are the water quality constituents total nitrogen, total phosphorus, and suspended sediment. Remotely-sensed variables such as vegetation indices and ET can be proxies for nutrient uptake by vegetation; MODIS Leaf Area Index can indicate sources of phosphorus from vegetation; soil moisture and temperature are known to control rates of denitrification; and bare soil areas serve as sources of enhanced nutrient and sediment production. The enhanced SPARROW dynamic models will provide improved tools for end users to manage water quality in near real time and for the formulation of future scenarios to inform strategic planning. Time-varying SPARROW outputs will aid water managers in decision making regarding allocation of resources in protecting aquatic habitats, planning for harmful algal blooms, and restoration of degraded habitats, stream segments, or lakes.

Coupled diffusion in lipid bilayers upon close approach

DOE PAGES

Pronk, Sander; Lindahl, Erik; Kasson, Peter M.

2014-12-23

Biomembrane interfaces create regions of slowed water dynamics in their vicinity. When two lipid bilayers come together, this effect is further accentuated, and the associated slowdown can affect the dynamics of larger-scale processes such as membrane fusion. We have used molecular dynamics simulations to examine how lipid and water dynamics are affected as two lipid bilayers approach each other. These two interacting fluid systems, lipid and water, both slow and become coupled when the lipid membranes are separated by a thin water layer. We show in particular that the water dynamics become glassy, and diffusion of lipids in the apposedmore » leaflets becomes coupled across the water layer, while the “outer” leaflets remain unaffected. This dynamic coupling between bilayers appears mediated by lipid–water–lipid hydrogen bonding, as it occurs at bilayer separations where water–lipid hydrogen bonds become more common than water–water hydrogen bonds. We further show that such coupling occurs in simulations of vesicle–vesicle fusion prior to the fusion event itself. As a result, such altered dynamics at membrane–membrane interfaces may both stabilize the interfacial contact and slow fusion stalk formation within the interface region.« less

Long-term spatial and temporal microbial community dynamics in a large-scale drinking water distribution system with multiple disinfectant regimes.

PubMed

Potgieter, Sarah; Pinto, Ameet; Sigudu, Makhosazana; du Preez, Hein; Ncube, Esper; Venter, Stephanus

2018-08-01

Long-term spatial-temporal investigations of microbial dynamics in full-scale drinking water distribution systems are scarce. These investigations can reveal the process, infrastructure, and environmental factors that influence the microbial community, offering opportunities to re-think microbial management in drinking water systems. Often, these insights are missed or are unreliable in short-term studies, which are impacted by stochastic variabilities inherent to large full-scale systems. In this two-year study, we investigated the spatial and temporal dynamics of the microbial community in a large, full scale South African drinking water distribution system that uses three successive disinfection strategies (i.e. chlorination, chloramination and hypochlorination). Monthly bulk water samples were collected from the outlet of the treatment plant and from 17 points in the distribution system spanning nearly 150 km and the bacterial community composition was characterised by Illumina MiSeq sequencing of the V4 hypervariable region of the 16S rRNA gene. Like previous studies, Alpha- and Betaproteobacteria dominated the drinking water bacterial communities, with an increase in Betaproteobacteria post-chloramination. In contrast with previous reports, the observed richness, diversity, and evenness of the bacterial communities were higher in the winter months as opposed to the summer months in this study. In addition to temperature effects, the seasonal variations were also likely to be influenced by changes in average water age in the distribution system and corresponding changes in disinfectant residual concentrations. Spatial dynamics of the bacterial communities indicated distance decay, with bacterial communities becoming increasingly dissimilar with increasing distance between sampling locations. These spatial effects dampened the temporal changes in the bulk water community and were the dominant factor when considering the entire distribution system. However, temporal variations were consistently stronger as compared to spatial changes at individual sampling locations and demonstrated seasonality. This study emphasises the need for long-term studies to comprehensively understand the temporal patterns that would otherwise be missed in short-term investigations. Furthermore, systematic long-term investigations are particularly critical towards determining the impact of changes in source water quality, environmental conditions, and process operations on the changes in microbial community composition in the drinking water distribution system. Copyright © 2018 Elsevier Ltd. All rights reserved.

Supramolecular Systems Behavior at the Air-Water Interface. Molecular Dynamic Simulation Study.

NASA Astrophysics Data System (ADS)

Sandoval, C.; Saavedra, M.; Gargallo, L.; Radić, D.

2008-08-01

Atomistic molecular dynamics simulation (MDS) was development to investigate the structural and dynamic properties of a monolayer of supramolecular systems. The simulations were performed at room temperature, on inclusion complexes (ICs) of α-cyclodextrin (CD) with poly(ethylene-oxide)(PEO), poly(ɛ-caprolactone)(PEC) and poly(tetrahydrofuran)(PTHF). The simulations were carried out for a surface area of 30Å. The trajectories of the MDS show that the system more stable was IC-PEC, being the less stable IC-PEO. The disordered monolayer for the systems was proved by the orientation correlation function and the radial distribution function between the polar groups of ICs and the water molecules. We found that the system IC-PEC was more stable that the systems IC-PTHF and IC-PEO.

Modeling the resilience of urban water supply using the capital portfolio approach

NASA Astrophysics Data System (ADS)

Krueger, E. H.; Klammler, H.; Borchardt, D.; Frank, K.; Jawitz, J. W.; Rao, P. S.

2017-12-01

The dynamics of global change challenge the resilience of cities in a multitude of ways, including pressures resulting from population and consumption changes, production patterns, climate and landuse change, as well as environmental hazards. Responses to these challenges aim to improve urban resilience, but lack an adequate understanding of 1) the elements and processes that lead to the resilience of coupled natural-human-engineered systems, 2) the complex dynamics emerging from the interaction of these elements, including the availability of natural resources, infrastructure, and social capital, which may lead to 3) unintended consequences resulting from management responses. We propose a new model that simulates the coupled dynamics of five types of capitals (water resources, infrastructure, finances, political capital /management, and social adaptive capacity) that are necessary for the provision of water supply to urban residents. We parameterize the model based on data for a case study city, which is limited by constraints in water availability, financial resources, and faced with degrading infrastructure, as well as population increase, which challenge the urban management institutions. Our model analyzes the stability of the coupled system, and produces time series of the capital dynamics to quantify its resilience as a result of the portfolio of capitals available to usher adaptive capacity and to secure water supply subjected to multiple recurring shocks. We apply our model to one real urban water supply system located in an arid environment, as well as a wide range of hypothetical case studies, which demonstrates its applicability to various types of cities, and its ability to quantify and compare water supply resilience. The analysis of a range of urban water systems provides valuable insights into guiding more sustainable responses for maintaining the resilience of urban water supply around the globe, by showing how unsustainable responses risk the loss of resilience. We suggest that the same model can be generalized to represent other types of urban infrastructure service systems with different parameterizations.

Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration.

PubMed

Furmanchuk, Al'ona; Isayev, Olexandr; Gorb, Leonid; Shishkin, Oleg V; Hovorun, Dmytro M; Leszczynski, Jerzy

2011-03-14

In the present work, the conventional static ab initio picture of a water-assisted mechanism of the tautomerization of Nucleic Acid Bases (NABs) in an aqueous environment is enhanced by the classical and Car-Parrinello molecular dynamics simulations. The inclusion of the dynamical contribution is vital because the formation and longevity of the NAB-water bridge complexes represent decisive factors for further tautomerization. The results of both molecular dynamic techniques indicate that the longest time when such complexes exist is significantly shorter than the time required for proton transfer suggested by the static ab initio level of theory. New rate constants of tautomerization corrected for the dynamic effect of environment are proposed based on the first principles molecular dynamics data. Those values are used for the evaluation of a water-assisted mechanism that is feasible in such biological systems as E. coli cell.

Investigation of a Water-Pond Arresting of a Dynamic Model of a Jet Transport

NASA Technical Reports Server (NTRS)

Thompson, William C.

1961-01-01

Brief dynamic-model tests have been made at the request of the Federal Aviation Agency to investigate the use of a shallow pond of water at the end of a runway as a means of arresting jet-transport aircraft when they are forced to abort on take-off or overrun on landing. Such a scheme is of particular interest for civil aircraft because it requires no modifications or attachments to the airplane and no mechanical devices in the arresting system. A modification of this scheme that uses a flexible plastic cover over the water surface has also been tested. The purpose of this paper is to present the results of a dynamic model investigation which would aid in determining whether the water-pond arresting system could be used as a means of arresting airplane overrun.

Dynamic effects of root system architecture improve root water uptake in 1-D process-based soil-root hydrodynamics

NASA Astrophysics Data System (ADS)

Bouda, Martin; Saiers, James E.

2017-12-01

Root system architecture (RSA) can significantly affect plant access to water, total transpiration, as well as its partitioning by soil depth, with implications for surface heat, water, and carbon budgets. Despite recent advances in land surface model (LSM) descriptions of plant hydraulics, descriptions of RSA have not been included because of their three-dimensional complexity, which makes them generally too computationally costly. Here we demonstrate a new, process-based 1D layered model that captures the dynamic shifts in water potential gradients of 3D RSA under different soil moisture conditions: the RSA stencil. Using root systems calibrated to the rooting profiles of four plant functional types (PFT) of the Community Land Model, we show that the RSA stencil predicts plant water potentials within 2% to the outputs of a full 3D model, under the same assumptions on soil moisture heterogeneity, despite its trivial computational cost, resulting in improved predictions of water uptake and soil moisture compared to a model without RSA in a transient simulation. Our results suggest that LSM predictions of soil moisture dynamics and dependent variables can be improved by the implementation of this model, calibrated for individual PFTs using field observations.

Convection Models for Ice-Water System: Dynamical Investigation of Phase Transition

NASA Astrophysics Data System (ADS)

Allu Peddinti, D.; McNamara, A. K.

2012-12-01

Ever since planetary missions of Voyager and Galileo revealed a dynamically altered surface of the icy moon Europa, a possible subsurface ocean under an icy shell has been speculated and surface features have been interpreted from an interior dynamics perspective. The physics of convection in a two phase water-ice system is governed by a wide set of physical parameters that include melting viscosity of ice, the variation of viscosity due to pressure and temperature, temperature contrast across and tidal heating within the system, and the evolving thickness of each layer. Due to the extreme viscosity contrast between liquid water and solid ice, it is not feasible to model the entire system to study convection. However, using a low-viscosity proxy (higher viscosity than the liquid water but much lower than solid ice) for the liquid phase provides a convenient approximation of the system, and allows for a relatively realistic representation of convection within the ice layer while also providing a self-consistent ice layer thickness that is a function of the thermal state of the system. In order to apply this method appropriately, we carefully examine the upper bound of viscosity required for the low-viscosity proxy to adequately represent the liquid phase. We identify upper bounds on the viscosity of the proxy liquid such that convective dynamics of the ice are not affected by further reductions of viscosity. Furthermore, we investigate how the temperature contrast across the system and viscosity contrast between liquid and ice control ice layer thickness. We also investigate ice shell thickening as a function of cooling, particularly how viscosity affects the conduction-to-convection transition within the ice shell. Finally, we present initial results that investigate the effects that latent heat of fusion (due to the ice-water phase transition) has on ice convection.

Fluid Dynamics Assessment of the VPCAR Water Recovery System in Partial and Microgravity

NASA Technical Reports Server (NTRS)

Niederhaus, Charles; Nahra, Henry; Flynn, Michael

2006-01-01

The Vapor Phase Catalytic Ammonia Removal (VPCAR) system is being developed to recycle water for future NASA Exploration Missions. Testing was recently conducted on NASA s C-9B Reduced Gravity Aircraft to determine the microgravity performance of a key component of the VPCAR water recovery system. Six flights were conducted to evaluate the fluid dynamics of the Wiped-Film Rotating Disk (WFRD) distillation component of the VPCAR system in microgravity, focusing on the water delivery method. The experiments utilized a simplified system to study the process of forming a thin film on a disk similar to that in the evaporator section of VPCAR. Fluid issues are present with the current configuration, and the initial alternative configurations were only partial successful in microgravity operation. The underlying causes of these issues are understood, and new alternatives are being designed to rectify the problems.

An integrated system dynamics model developed for managing lake water quality at the watershed scale.

PubMed

Liu, Hui; Benoit, Gaboury; Liu, Tao; Liu, Yong; Guo, Huaicheng

2015-05-15

A reliable system simulation to relate socioeconomic development with water environment and to comprehensively represent a watershed's dynamic features is important. In this study, after identifying lake watershed system processes, we developed a system dynamics modeling framework for managing lake water quality at the watershed scale. Two reinforcing loops (Development and Investment Promotion) and three balancing loops (Pollution, Resource Consumption, and Pollution Control) were constituted. Based on this work, we constructed Stock and Flow Diagrams that embedded a pollutant load model and a lake water quality model into a socioeconomic system dynamics model. The Dianchi Lake in Yunnan Province, China, which is the sixth largest and among the most severely polluted freshwater lakes in China, was employed as a case study to demonstrate the applicability of the model. Water quality parameters considered in the model included chemical oxygen demand (COD), total nitrogen (TN), and total phosphorus (TP). The business-as-usual (BAU) scenario and three alternative management scenarios on spatial adjustment of industries and population (S1), wastewater treatment capacity construction (S2), and structural adjustment of agriculture (S3), were simulated to assess the effectiveness of certain policies in improving water quality. Results showed that S2 is most effective scenario, and the COD, TN, and TP concentrations in Caohai in 2030 are 52.5, 10.9, and 0.8 mg/L, while those in Waihai are 9.6, 1.2, and 0.08 mg/L, with sustained development in the watershed. Thus, the model can help support the decision making required in development and environmental protection strategies. Copyright © 2015 Elsevier Ltd. All rights reserved.

Using System Dynamic Model and Neural Network Model to Analyse Water Scarcity in Sudan

NASA Astrophysics Data System (ADS)

Li, Y.; Tang, C.; Xu, L.; Ye, S.

2017-07-01

Many parts of the world are facing the problem of Water Scarcity. Analysing Water Scarcity quantitatively is an important step to solve the problem. Water scarcity in a region is gauged by WSI (water scarcity index), which incorporate water supply and water demand. To get the WSI, Neural Network Model and SDM (System Dynamic Model) that depict how environmental and social factors affect water supply and demand are developed to depict how environmental and social factors affect water supply and demand. The uneven distribution of water resource and water demand across a region leads to an uneven distribution of WSI within this region. To predict WSI for the future, logistic model, Grey Prediction, and statistics are applied in predicting variables. Sudan suffers from severe water scarcity problem with WSI of 1 in 2014, water resource unevenly distributed. According to the result of modified model, after the intervention, Sudan’s water situation will become better.

The Role of Time-Scales in Socio-hydrology

NASA Astrophysics Data System (ADS)

Blöschl, Günter; Sivapalan, Murugesu

2016-04-01

Much of the interest in hydrological modeling in the past decades revolved around resolving spatial variability. With the rapid changes brought about by human impacts on the hydrologic cycle, there is now an increasing need to refocus on time dependency. We present a co-evolutionary view of hydrologic systems, in which every part of the system including human systems, co-evolve, albeit at different rates. The resulting coupled human-nature system is framed as a dynamical system, characterized by interactions of fast and slow time scales and feedbacks between environmental and social processes. This gives rise to emergent phenomena such as the levee effect, adaptation to change and system collapse due to resource depletion. Changing human values play a key role in the emergence of these phenomena and should therefore be considered as internal to the system in a dynamic way. The co-evolutionary approach differs from the traditional view of water resource systems analysis as it allows for path dependence, multiple equilibria, lock-in situations and emergent phenomena. The approach may assist strategic water management for long time scales through facilitating stakeholder participation, exploring the possibility space of alternative futures, and helping to synthesise the observed dynamics of different case studies. Future research opportunities include the study of how changes in human values are connected to human-water interactions, historical analyses of trajectories of system co-evolution in individual places and comparative analyses of contrasting human-water systems in different climate and socio-economic settings. Reference Sivapalan, M. and G. Blöschl (2015) Time scale interactions and the coevolution of humans and water. Water Resour. Res., 51, 6988-7022, doi:10.1002/2015WR017896.

ASSESSING AND PREVENTING THE SPREAD OF CONTAMINANTS IN A DRINKING WATER DISTRIBUTION SYSTEM

EPA Science Inventory

Remote monitoring data, field studies, and the modeling software ? EPANET, can be used by drinking water utilities and consulting engineers to predict flow dynamics and information on the spatial distribution and concentration of contaminants in a drinking water system. A field ...

A data-driven emulation framework for representing water-food nexus in a changing cold region

NASA Astrophysics Data System (ADS)

Nazemi, A.; Zandmoghaddam, S.; Hatami, S.

2017-12-01

Water resource systems are under increasing pressure globally. Growing population along with competition between water demands and emerging effects of climate change have caused enormous vulnerabilities in water resource management across many regions. Diagnosing such vulnerabilities and provision of effective adaptation strategies requires the availability of simulation tools that can adequately represent the interactions between competing water demands for limiting water resources and inform decision makers about the critical vulnerability thresholds under a range of potential natural and anthropogenic conditions. Despite a significant progress in integrated modeling of water resource systems, regional models are often unable to fully represent the contemplating dynamics within the key elements of water resource systems locally. Here we propose a data-driven approach to emulate a complex regional water resource system model developed for Oldman River Basin in southern Alberta, Canada. The aim of the emulation is to provide a detailed understanding of the trade-offs and interaction at the Oldman Reservoir, which is the key to flood control and irrigated agriculture in this over-allocated semi-arid cold region. Different surrogate models are developed to represent the dynamic of irrigation demand and withdrawal as well as reservoir evaporation and release individually. The nan-falsified offline models are then integrated through the water balance equation at the reservoir location to provide a coupled model for representing the dynamic of reservoir operation and water allocation at the local scale. The performance of individual and integrated models are rigorously examined and sources of uncertainty are highlighted. To demonstrate the practical utility of such surrogate modeling approach, we use the integrated data-driven model for examining the trade-off in irrigation water supply, reservoir storage and release under a range of changing climate, upstream streamflow and local irrigation conditions.

Implementing dynamic root optimization in Noah-MP for simulating phreatophytic root water uptake

USDA-ARS?s Scientific Manuscript database

Plants are known to adjust their root systems to adapt to changing subsurface water conditions. However, most current land surface models (LSMs) use a prescribed, static root profile, which cuts off the interactions between soil moisture and root dynamics. In this paper, we implemented an optimality...

Analysis of BF Hearth Reasonable Cooling System Based on the Water Dynamic Characteristics

NASA Astrophysics Data System (ADS)

Zuo, Haibin; Jiao, Kexin; Zhang, Jianliang; Li, Qian; Wang, Cui

A rational cooling water system is the assurance for long campaign life of blast furnace. In the paper, the heat transfer of different furnace period and different furnace condition based on the water quality characteristics were analysed, and the reason of the heat flux over the normal from the hydrodynamics was analysed. The results showed that, the vapour-film and scale existence significantly influenced the hearth heat transfer, which accelerated the brick lining erosion. The water dynamic characteristics of the parallel inner pipe or among the pipes were the main reason for the abnormal heat flux and film boiling. As to the reasonable cooling water flow, the gas film and the scale should be controlled and the energy saving should be considered.

Evaluating Water Conservation and Reuse Policies Using a Dynamic Water Balance Model

NASA Astrophysics Data System (ADS)

Qaiser, Kamal; Ahmad, Sajjad; Johnson, Walter; Batista, Jacimaria R.

2013-02-01

A dynamic water balance model is created to examine the effects of different water conservation policies and recycled water use on water demand and supply in a region faced with water shortages and significant population growth, the Las Vegas Valley (LVV). The model, developed using system dynamics approach, includes an unusual component of the water system, return flow credits, where credits are accrued for returning treated wastewater to the water supply source. In LVV, Lake Mead serves as, both the drinking water source and the receiving body for treated wastewater. LVV has a consumptive use allocation from Lake Mead but return flow credits allow the water agency to pull out additional water equal to the amount returned as treated wastewater. This backdrop results in a scenario in which conservation may cause a decline in the available water supply. Current water use in LVV is 945 lpcd (250 gpcd), which the water agency aims to reduce to 752 lpcd (199 gpcd) by 2035, mainly through water conservation. Different conservation policies focused on indoor and outdoor water use, along with different population growth scenarios, are modeled for their effects on the water demand and supply. Major contribution of this study is in highlighting the importance of outdoor water conservation and the effectiveness of reducing population growth rate in addressing the future water shortages. The water agency target to decrease consumption, if met completely through outdoor conservation, coupled with lower population growth rate, can potentially satisfy the Valley's water demands through 2035.

Bubble Dynamics in Polymer Solutions Undergoing Shear.

DTIC Science & Technology

1985-04-01

cavitation bubble in water has been established as the fundamental theoretical approach to understanding this phenomenon. LA_ Laser -induced...cavitation inception. 1-2 Polymer effects on cavity appearance. 2-1 Spherical laser -induced bubble dynamics. 2-2 Vapor cavity jet formation. 2-3 Bubble...distilled water. 2-6B Nonspherical bubble dynamics in dilute polymer. 3-1 Closed-loop hydraulic cavitation tunnel. 3-2 Laser system optical components. 3-3

Microbial Community Dynamics of a Simulated Chloraminated Drinking Water Distribution System Subjected to Episodes of Nitrification

EPA Science Inventory

Bacterial populations were examined in a simulated chloraminated drinking water distribution system (i.e. loop). The loop (BW-AB-I) received chlorinated municipal water (BW-C) amended with ammonia (2mg/L monochloramine). After six years of continuous operation, the operational ...

Hochauflösendes Monitoring von Karst-Grundwasserressourcen beiderseits des Jordangrabens - Konzepte und Anwendungsbeispiele

NASA Astrophysics Data System (ADS)

Schmidt, Sebastian; Grimmeisen, Felix; Ries, Fabian; Goldscheider, Nico; Sauter, Martin

2018-03-01

In the semi-arid eastern Mediterranean water supply is highly dependent on karst aquifers. The region is characterized by multi-year dry and wet cycles combined with high hydrological dynamics, especially during intense precipitation events. The investigated karst regions in the West Bank and Jordan are experiencing strong urbanization within the groundwater catchments and hence a rising impact on water quality. Therefore, high resolution monitoring data are required for the assessment of available water resources and the hydrogeological characterization of the karst systems. These measurements are focused on the (natural) meteorological input signals and the system output signals at the karst springs. Also soil moisture and ephemeral runoff dynamics are investigated. The monitoring data enable (1) hydrogeological characterization of the aquifers, (2) estimation of groundwater recharge via soil water balance and reservoir models, and (3) assessment of contamination dynamics in groundwater (e. g. nitrate and E. coli concentrations), allowing an optimized raw water management. Several examples illustrate the importance of high-resolution hydrological monitoring data.

Motion performance and mooring system of a floating offshore wind turbine

NASA Astrophysics Data System (ADS)

Zhao, Jing; Zhang, Liang; Wu, Haitao

2012-09-01

The development of offshore wind farms was originally carried out in shallow water areas with fixed (seabed mounted) structures. However, countries with limited shallow water areas require innovative floating platforms to deploy wind turbines offshore in order to harness wind energy to generate electricity in deep seas. The performances of motion and mooring system dynamics are vital to designing a cost effective and durable floating platform. This paper describes a numerical model to simulate dynamic behavior of a new semi-submersible type floating offshore wind turbine (FOWT) system. The wind turbine was modeled as a wind block with a certain thrust coefficient, and the hydrodynamics and mooring system dynamics of the platform were calculated by SESAM software. The effect of change in environmental conditions on the dynamic response of the system under wave and wind loading was examined. The results indicate that the semi-submersible concept has excellent performance and SESAM could be an effective tool for floating wind turbine design and analysis.

The provenances of asteroids, and their contributions to the volatile inventories of the terrestrial planets.

PubMed

Alexander, C M O'D; Bowden, R; Fogel, M L; Howard, K T; Herd, C D K; Nittler, L R

2012-08-10

Determining the source(s) of hydrogen, carbon, and nitrogen accreted by Earth is important for understanding the origins of water and life and for constraining dynamical processes that operated during planet formation. Chondritic meteorites are asteroidal fragments that retain records of the first few million years of solar system history. The deuterium/hydrogen (D/H) values of water in carbonaceous chondrites are distinct from those in comets and Saturn's moon Enceladus, implying that they formed in a different region of the solar system, contrary to predictions of recent dynamical models. The D/H values of water in carbonaceous chondrites also argue against an influx of water ice from the outer solar system, which has been invoked to explain the nonsolar oxygen isotopic composition of the inner solar system. The bulk hydrogen and nitrogen isotopic compositions of CI chondrites suggest that they were the principal source of Earth's volatiles.

Test results on reuse of reclaimed shower water - A summary

NASA Technical Reports Server (NTRS)

Verostko, Charles E.; Garcia, Rafael; Sauer, Richard; Reysa, Richard P.; Linton, Arthur T.

1989-01-01

Results are presented from tests to evaluate a microgravity whole body shower and waste water recovery system design for possible use on the Space Station. Several water recovery methods were tested, including phase change distillation, a thermoelectric hollow fiber membrane evaporation subsystem, and a reverse osmosis dynamic membrane system. Consideration is given to the test hardware, the types of soaps evaluated, the human response to showering with reclaimed water, chemical treatment for microbial control, the procedures for providing hygienic water, and the quality of water produced by the systems. All three of the waste water recovery systems tested successfully produced reclaimed water for reuse.

Application of dynamic programming to control khuzestan water resources system

USGS Publications Warehouse

Jamshidi, M.; Heidari, M.

1977-01-01

An approximate optimization technique based on discrete dynamic programming called discrete differential dynamic programming (DDDP), is employed to obtain the near optimal operation policies of a water resources system in the Khuzestan Province of Iran. The technique makes use of an initial nominal state trajectory for each state variable, and forms corridors around the trajectories. These corridors represent a set of subdomains of the entire feasible domain. Starting with such a set of nominal state trajectories, improvements in objective function are sought within the corridors formed around them. This leads to a set of new nominal trajectories upon which more improvements may be sought. Since optimization is confined to a set of subdomains, considerable savings in memory and computer time are achieved over that of conventional dynamic programming. The Kuzestan water resources system considered in this study is located in southwest Iran, and consists of two rivers, three reservoirs, three hydropower plants, and three irrigable areas. Data and cost benefit functions for the analysis were obtained either from the historical records or from similar studies. ?? 1977.

Influence of Dynamic Hydraulic Conditions on Nitrogen Cycling in Column Experiments

NASA Astrophysics Data System (ADS)

Gassen, Niklas; von Netzer, Frederick; Ryabenko, Evgenia; Lüders, Tillmann; Stumpp, Christine

2015-04-01

In order to improve management strategies of agricultural nitrogen input, it is of major importance to further understand which factors influence turnover processes within the nitrogen cycle. Many studies have focused on the fate of nitrate in hydrological systems, but up to date only little is known about the influence of dynamic hydraulic conditions on the fate of nitrate at the soil-groundwater interface. We conducted column experiments with natural sediment and compared a system with a fluctuating water table to systems with different water content and static conditions under the constant input of ammonia into the system. We used hydrochemical methods in order to trace nitrogen species, 15N isotope methods to get information about dominating turnover processes and microbial community analysis in order to connect hydrochemical and microbial information. We found that added ammonia was removed more effectively under dynamic hydraulic conditions than under static conditions. Furthermore, denitrification is the dominant process under saturated, static conditions, while nitrification is more important under unsaturated, static conditions. We conclude that a fluctuating water table creates hot spots where both nitrification and denitrification processes can occur spatially close to each other and therefore remove nitrogen more effectively from the system. Furthermore, the fluctuating water table enhances the exchange of solutes and triggers hot moments of solute turnover. Therefore we conclude that a fluctuating water table can amplify hot spots and trigger hot moments of nitrogen cycling.

Effect of water chemistry upsets on the dynamics of corrective reagent dosing systems at thermal power stations

NASA Astrophysics Data System (ADS)

Voronov, V. N.; Yegoshina, O. V.; Bolshakova, N. A.; Yarovoi, V. O.; Latt, Aie Min

2016-12-01

Typical disturbances in the dynamics of a corrective reagent dosing system under unsteady-state conditions during the unsatisfactory operation of a chemical control system with some water chemistry upsets at thermal and nuclear power stations are considered. An experimental setup representing a physical model for the water chemistry control system is described. The two disturbances, which are most frequently encountered in water chemistry control practice, such as a breakdown or shutdown of temperature compensation during pH measurement and an increase in the heat-transfer fluid flow rate, have been modeled in the process of study. The study of the effect produced by the response characteristics of chemical control analyzers on the operation of a reagent dosing system under unsteady-state conditions is important for the operative control of a water chemistry regime state. The effect of temperature compensation during pH measurement on the dynamics of an ammonia-dosing system in the manual and automatic cycle chemistry control modes has been studied. It has been demonstrated that the reading settling time of a pH meter in the manual ammonia- dosing mode grows with a breakdown in temperature compensation and a simultaneous increase in the temperature of a heat-transfer fluid sample. To improve the efficiency of water chemistry control, some systems for the quality control of a heat-transfer fluid by a chemical parameter with the obligatory compensation of a disturbance in its flow rate have been proposed for use. Experimental results will possibly differ from industrial data due to a great length of sampling lines. For this reason, corrective reagent dosing systems must be adapted to the conditions of a certain power-generating unit in the process of their implementation.

Global sensitivity and uncertainty analysis of the nitrate leaching and crop yield simulation under different water and nitrogen management practices

USDA-ARS?s Scientific Manuscript database

Agricultural system models have become important tools in studying water and nitrogen (N) dynamics, as well as crop growth, under different management practices. Complexity in input parameters often leads to significant uncertainty when simulating dynamic processes such as nitrate leaching or crop y...

A Buoy for Continuous Monitoring of Suspended Sediment Dynamics

PubMed Central

Mueller, Philip; Thoss, Heiko; Kaempf, Lucas; Güntner, Andreas

2013-01-01

Knowledge of Suspended Sediments Dynamics (SSD) across spatial scales is relevant for several fields of hydrology, such as eco-hydrological processes, the operation of hydrotechnical facilities and research on varved lake sediments as geoarchives. Understanding the connectivity of sediment flux between source areas in a catchment and sink areas in lakes or reservoirs is of primary importance to these fields. Lacustrine sediments may serve as a valuable expansion of instrumental hydrological records for flood frequencies and magnitudes, but depositional processes and detrital layer formation in lakes are not yet fully understood. This study presents a novel buoy system designed to continuously measure suspended sediment concentration and relevant boundary conditions at a high spatial and temporal resolution in surface water bodies. The buoy sensors continuously record turbidity as an indirect measure of suspended sediment concentrations, water temperature and electrical conductivity at up to nine different water depths. Acoustic Doppler current meters and profilers measure current velocities along a vertical profile from the water surface to the lake bottom. Meteorological sensors capture the atmospheric boundary conditions as main drivers of lake dynamics. It is the high spatial resolution of multi-point turbidity measurements, the dual-sensor velocity measurements and the temporally synchronous recording of all sensors along the water column that sets the system apart from existing buoy systems. Buoy data collected during a 4-month field campaign in Lake Mondsee demonstrate the potential and effectiveness of the system in monitoring suspended sediment dynamics. Observations were related to stratification and mixing processes in the lake and increased turbidity close to a catchment outlet during flood events. The rugged buoy design assures continuous operation in terms of stability, energy management and sensor logging throughout the study period. We conclude that the buoy is a suitable tool for continuous monitoring of suspended sediment concentrations and general dynamics in fresh water bodies. PMID:24129017

Solvation Dynamics in Different Phases of the Lyotropic Liquid Crystalline System.

PubMed

Roy, Bibhisan; Satpathi, Sagar; Gavvala, Krishna; Koninti, Raj Kumar; Hazra, Partha

2015-09-03

Reverse hexagonal (HII) liquid crystalline material based on glycerol monooleate (GMO) is considered as a potential carrier for drugs and other important biomolecules due to its thermotropic phase change and excellent morphology. In this work, the dynamics of encapsulated water, which plays important role in stabilization and formation of reverse hexagonal mesophase, has been investigated by time dependent Stokes shift method using Coumarin-343 as a solvation probe. The formation of the reverse hexagonal mesophase (HII) and transformation to the L2 phase have been monitored using small-angle X-ray scattering and polarized light microscopy experiments. REES studies suggest the existence of different polar regions in both HII and L2 systems. The solvation dynamics study inside the reverse hexagonal (HII) phase reveals the existence of two different types of water molecules exhibiting dynamics on a 120-900 ps time scale. The estimated diffusion coefficients of both types of water molecules obtained from the observed dynamics are in good agreement with the measured diffusion coefficient collected from the NMR study. The calculated activation energy is found to be 2.05 kcal/mol, which is associated with coupled rotational-translational water relaxation dynamics upon the transition from "bound" to "quasi-free" state. The observed ∼2 ns faster dynamics of the L2 phase compared to the HII phase may be associated with both the phase transformation as well as thermotropic effect on the relaxation process. Microviscosities calculated from time-resolved anisotropy studies infer that the interface is almost ∼22 times higher viscous than the central part of the cylinder. Overall, our results reveal the unique dynamical features of water inside the cylinder of reverse hexagonal and inverse micellar phases.

A vital link: water and vegetation in the Anthropocene

NASA Astrophysics Data System (ADS)

Gerten, D.

2013-10-01

This paper argues that the interplay of water, carbon and vegetation dynamics fundamentally links some global trends in the current and conceivable future Anthropocene, such as cropland expansion, freshwater use, and climate change and its impacts. Based on a review of recent literature including geographically explicit simulation studies with the process-based LPJmL global biosphere model, it demonstrates that the connectivity of water and vegetation dynamics is vital for water security, food security and (terrestrial) ecosystem dynamics alike. The water limitation of net primary production of both natural and agricultural plants - already pronounced in many regions - is shown to increase in many places under projected climate change, though this development is partially offset by water-saving direct CO2 effects. Natural vegetation can to some degree adapt dynamically to higher water limitation, but agricultural crops usually require some form of active management to overcome it - among them irrigation, soil conservation and eventually shifts of cropland to areas that are less water-limited due to more favourable climatic conditions. While crucial to secure food production for a growing world population, such human interventions in water-vegetation systems have, as also shown, repercussions on the water cycle. Indeed, land use changes are shown to be the second-most important influence on the terrestrial water balance in recent times. Furthermore, climate change (warming and precipitation changes) will in many regions increase irrigation demand and decrease water availability, impeding rainfed and irrigated food production (if not CO2 effects counterbalance this impact - which is unlikely at least in poorly managed systems). Drawing from these exemplary investigations, some research perspectives on how to further improve our knowledge of human-water-vegetation interactions in the Anthropocene are outlined.

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

McDaniel, Jesse G.; Yethiraj, Arun, E-mail: yethiraj@chem.wisc.edu

The diffusion of protons in self-assembled systems is potentially important for the design of efficient proton exchange membranes. In this work, we study proton dynamics in a low-water content, lamellar phase of a sodium-carboxylate gemini surfactant/water system using computer simulations. The hopping of protons via the Grotthuss mechanism is explicitly allowed through the multi-state empirical valence bond method. We find that the hydronium ion is trapped on the hydrophobic side of the surfactant-water interface, and proton diffusion then proceeds by hopping between surface sites. The importance of hydrophobic traps is surprising because one would expect the hydronium ions to bemore » trapped at the charged headgroups. The physics illustrated in this system should be relevant to the proton dynamics in other amphiphilic membrane systems, whenever there exist exposed hydrophobic surface regions.« less

Water dynamics in small reverse micelles in two solvents: two-dimensional infrared vibrational echoes with two-dimensional background subtraction.

PubMed

Fenn, Emily E; Wong, Daryl B; Fayer, M D

2011-02-07

Water dynamics as reflected by the spectral diffusion of the water hydroxyl stretch were measured in w(0) = 2 (1.7 nm diameter) Aerosol-OT (AOT)/water reverse micelles in carbon tetrachloride and in isooctane solvents using ultrafast 2D IR vibrational echo spectroscopy. Orientational relaxation and population relaxation are observed for w(0) = 2, 4, and 7.5 in both solvents using IR pump-probe measurements. It is found that the pump-probe observables are sensitive to w(0), but not to the solvent. However, initial analysis of the vibrational echo data from the water nanopool in the reverse micelles in the isooctane solvent seems to yield different dynamics than the CCl(4) system in spite of the fact that the spectra, vibrational lifetimes, and orientational relaxation are the same in the two systems. It is found that there are beat patterns in the interferograms with isooctane as the solvent. The beats are observed from a signal generated by the AOT/isooctane system even when there is no water in the system. A beat subtraction data processing procedure does a reasonable job of removing the distortions in the isooctane data, showing that the reverse micelle dynamics are the same within experimental error regardless of whether isooctane or carbon tetrachloride is used as the organic phase. Two time scales are observed in the vibrational echo data, ~1 and ~10 ps. The slower component contains a significant amount of the total inhomogeneous broadening. Physical arguments indicate that there is a much slower component of spectral diffusion that is too slow to observe within the experimental window, which is limited by the OD stretch vibrational lifetime.

Water dynamics in small reverse micelles in two solvents: Two-dimensional infrared vibrational echoes with two-dimensional background subtraction

NASA Astrophysics Data System (ADS)

Fenn, Emily E.; Wong, Daryl B.; Fayer, M. D.

2011-02-01

Water dynamics as reflected by the spectral diffusion of the water hydroxyl stretch were measured in w0 = 2 (1.7 nm diameter) Aerosol-OT (AOT)/water reverse micelles in carbon tetrachloride and in isooctane solvents using ultrafast 2D IR vibrational echo spectroscopy. Orientational relaxation and population relaxation are observed for w0 = 2, 4, and 7.5 in both solvents using IR pump-probe measurements. It is found that the pump-probe observables are sensitive to w0, but not to the solvent. However, initial analysis of the vibrational echo data from the water nanopool in the reverse micelles in the isooctane solvent seems to yield different dynamics than the CCl4 system in spite of the fact that the spectra, vibrational lifetimes, and orientational relaxation are the same in the two systems. It is found that there are beat patterns in the interferograms with isooctane as the solvent. The beats are observed from a signal generated by the AOT/isooctane system even when there is no water in the system. A beat subtraction data processing procedure does a reasonable job of removing the distortions in the isooctane data, showing that the reverse micelle dynamics are the same within experimental error regardless of whether isooctane or carbon tetrachloride is used as the organic phase. Two time scales are observed in the vibrational echo data, ~1 and ~10 ps. The slower component contains a significant amount of the total inhomogeneous broadening. Physical arguments indicate that there is a much slower component of spectral diffusion that is too slow to observe within the experimental window, which is limited by the OD stretch vibrational lifetime.

Vegetation effects on event water dynamics - Insights from in-situ stable isotope observations and dye patterns

NASA Astrophysics Data System (ADS)

Volkmann, Till; Haberer, Kristine; Gessler, Arthur; Weiler, Markus

2014-05-01

The predicted changes of climate and land-use could have drastic effects on the water balance of ecosystems, particularly under frequent drought and subsequent rewetting conditions. Yet, inference of these effects and related consequences for the structure and functioning of ecosystems, groundwater recharge, leaching of nutrients and pollutants, drinking water availability, and the water cycle is currently impeded by gaps in our understanding of the manifold interactions between vegetation and soil water dynamics. While plants require water and nutrients, they also exert, for instance, important below-ground controls on the distribution and movement of water and chemicals in the rooted soil horizons via uptake and redistribution of water, modification of soil hydraulic properties, and formation of conduits for rapid preferential water flow. This work aims to contribute to fill existing gaps by assessing the effects of different plant types and their rooting systems on the soil water dynamics. Therefore, we conducted artificial drought and subsequent rewetting experiments using isotopically and dye (Brilliant Blue FCF) labeled water on plots of various surface cover (bare soil, grass, beech, oak, vine) established on relatively homogeneous luvisol on loess in southwestern Germany. Detailed insight into the short-term dynamics of event water infiltration and root uptake during the field experiments was facilitated by the application of novel techniques for high-frequency in-situ monitoring of stable isotope signatures in pore and transpiration water using commercial laser-based spectrometers, augmenting conventional observations of soil physicochemical states (soil water content, matric potential, electrical conductivity). The temporal point information is complemented by dye staining profiles, providing a detailed picture of spatial infiltration patterns, and by root density observations. The results of the experiments allow for a comprehensive spatiotemporal characterization of the effects of differing vegetation cover and rooting systems on infiltration, preferential flow path characteristics, and water storage in the rooted soil horizons. This will contribute to an improved ability to estimate environmental change impacts on the fate of water, nutrients, and pollutants in this critical zone and associated feedbacks within the soil-vegetation-atmosphere system.

A Thermodynamic Approach to Soil-Plant-Atmosphere Modeling: From Metabolic Biochemical Processes to Water-Carbon-Nitrogen Balance

NASA Astrophysics Data System (ADS)

Clavijo, H. W.

2016-12-01

Modeling the soil-plant-atmosphere continuum has been central part of understanding interrelationships among biogeochemical and hydrological processes. Theory behind of couplings Land Surface Models (LSM) and Dynamical Global Vegetation Models (DGVM) are based on physical and physiological processes connected by input-output interactions mainly. This modeling framework could be improved by the application of non-equilibrium thermodynamic basis that could encompass the majority of biophysical processes in a standard fashion. This study presents an alternative model for plant-water-atmosphere based on energy-mass thermodynamics. The system of dynamic equations derived is based on the total entropy, the total energy balance for the plant, the biomass dynamics at metabolic level and the water-carbon-nitrogen fluxes and balances. One advantage of this formulation is the capability to describe adaptation and evolution of dynamics of plant as a bio-system coupled to the environment. Second, it opens a window for applications on specific conditions from individual plant scale, to watershed scale, to global scale. Third, it enhances the possibility of analyzing anthropogenic impacts on the system, benefiting from the mathematical formulation and its non-linearity. This non-linear model formulation is analyzed under the concepts of qualitative system dynamics theory, for different state-space phase portraits. The attractors and sources are pointed out with its stability analysis. Possibility of bifurcations are explored and reported. Simulations for the system dynamics under different conditions are presented. These results show strong consistency and applicability that validates the use of the non-equilibrium thermodynamic theory.

Developing Intelligent System Dynamic Management Instruments on Water-Food-Energy Nexus in Response to Urbanization

NASA Astrophysics Data System (ADS)

Tsai, W. P.; Chang, F. J.; Lur, H. S.; Fan, C. H.; Hu, M. C.; Huang, T. L.

2016-12-01

Water, food and energy are the most essential natural resources needed to sustain life. Water-Food-Energy Nexus (WFE Nexus) has nowadays caught global attention upon natural resources scarcity and their interdependency. In the past decades, Taiwan's integrative development has undergone drastic changes due to population growth, urbanization and excessive utilization of natural resources. The research intends to carry out interdisciplinary studies on WFE Nexus based on data collection and analysis as well as technology innovation, with a mission to develop a comprehensive solution to configure the synergistic utilization of WFE resources in an equal and secure manner for building intelligent dynamic green cities. This study aims to establish the WFE Nexus through interdisciplinary research. This study will probe the appropriate and secure resources distribution and coopetition relationship by applying and developing techniques of artificial intelligence, system dynamics, life cycle assessment, and synergy management under data mining, system analysis and scenario analysis. The issues of synergy effects, economic benefits and sustainable social development will be evaluated as well. First, we will apply the system dynamics to identify the interdependency indicators of WFE Nexus in response to urbanization and build the dynamic relationship among food production, irrigation water resource and energy consumption. Then, we conduct comparative studies of WFE Nexus between the urbanization and the un-urbanization area (basin) to provide a referential guide for optimal resource-policy nexus management. We expect to the proposed solutions can help achieve the main goals of the research, which is the promotion of human well-being and moving toward sustainable green economy and prosperous society.

A System Dynamics Modeling of Water Supply and Demand in Las Vegas Valley

NASA Astrophysics Data System (ADS)

Parajuli, R.; Kalra, A.; Mastino, L.; Velotta, M.; Ahmad, S.

2017-12-01

The rise in population and change in climate have posed the uncertainties in the balance between supply and demand of water. The current study deals with the water management issues in Las Vegas Valley (LVV) using Stella, a system dynamics modeling software, to model the feedback based relationship between supply and demand parameters. Population parameters were obtained from Center for Business and Economic Research while historical water demand and conservation practices were modeled as per the information provided by local authorities. The water surface elevation of Lake Mead, which is the prime source of water supply to the region, was modeled as the supply side whereas the water demand in LVV was modeled as the demand side. The study was done from the period of 1989 to 2049 with 1989 to 2012 as the historical one and the period from 2013 to 2049 as the future period. This study utilizes Coupled Model Intercomparison Project data sets (2013-2049) (CMIP3&5) to model different future climatic scenarios. The model simulates the past dynamics of supply and demand, and then forecasts the future water budget for the forecasted future population and future climatic conditions. The results can be utilized by the water authorities in understanding the future water status and hence plan suitable conservation policies to allocate future water budget and achieve sustainable water management.

Understanding Dynamic Soil Water Repellency and its Hydrological Implications

NASA Astrophysics Data System (ADS)

Beatty, S. M.; Smith, J. E.

2009-05-01

The adverse effects of water repellent soils on vadose zone hydrology are being increasingly identified worldwide in both rural and urban landscapes. Among the affected landscapes are agricultural fields, forests, effluent application sites, golf greens, wetlands, and wildfire sites. In spite of cross-discipline research efforts put forth in recent years, understanding of fundamental parameters controlling soil water behaviour in these systems is lacking. This is due, in part, to inherent complexities of water repellent soil systems and logistical shortcomings of methods commonly used by researchers in-situ and in the lab. As a result, modeling flow in these systems has further proven to be a difficult task. The objectives of our study were 1) to systematically measure and quantify water infiltration and distribution in dynamic water repellent systems and 2) to identify fundamental hydraulic behaviours that lead to the expression of changes in soil water repellency. To achieve this, we combined techniques to elucidate soil- water interactions at a post-wildfire site. Field tests and subsequent lab work reveal essential hydrological information on fire-affected water repellent soils at variable scales and under different burn conditions. Through the use of traditional and newer techniques, our work shows unique and previously unreported behaviour of soil water in these systems. We also address limitations of current field methods used to study repellency and associated infiltration behaviours.

Two-bead polarizable water models combined with a two-bead multipole force field (TMFF) for coarse-grained simulation of proteins.

PubMed

Li, Min; Zhang, John Z H

2017-03-08

The development of polarizable water models at coarse-grained (CG) levels is of much importance to CG molecular dynamics simulations of large biomolecular systems. In this work, we combined the newly developed two-bead multipole force field (TMFF) for proteins with the two-bead polarizable water models to carry out CG molecular dynamics simulations for benchmark proteins. In our simulations, two different two-bead polarizable water models are employed, the RTPW model representing five water molecules by Riniker et al. and the LTPW model representing four water molecules. The LTPW model is developed in this study based on the Martini three-bead polarizable water model. Our simulation results showed that the combination of TMFF with the LTPW model significantly stabilizes the protein's native structure in CG simulations, while the use of the RTPW model gives better agreement with all-atom simulations in predicting the residue-level fluctuation dynamics. Overall, the TMFF coupled with the two-bead polarizable water models enables one to perform an efficient and reliable CG dynamics study of the structural and functional properties of large biomolecules.

Evaluating water conservation and reuse policies using a dynamic water balance model.

PubMed

Qaiser, Kamal; Ahmad, Sajjad; Johnson, Walter; Batista, Jacimaria R

2013-02-01

A dynamic water balance model is created to examine the effects of different water conservation policies and recycled water use on water demand and supply in a region faced with water shortages and significant population growth, the Las Vegas Valley (LVV). The model, developed using system dynamics approach, includes an unusual component of the water system, return flow credits, where credits are accrued for returning treated wastewater to the water supply source. In LVV, Lake Mead serves as, both the drinking water source and the receiving body for treated wastewater. LVV has a consumptive use allocation from Lake Mead but return flow credits allow the water agency to pull out additional water equal to the amount returned as treated wastewater. This backdrop results in a scenario in which conservation may cause a decline in the available water supply. Current water use in LVV is 945 lpcd (250 gpcd), which the water agency aims to reduce to 752 lpcd (199 gpcd) by 2035, mainly through water conservation. Different conservation policies focused on indoor and outdoor water use, along with different population growth scenarios, are modeled for their effects on the water demand and supply. Major contribution of this study is in highlighting the importance of outdoor water conservation and the effectiveness of reducing population growth rate in addressing the future water shortages. The water agency target to decrease consumption, if met completely through outdoor conservation, coupled with lower population growth rate, can potentially satisfy the Valley's water demands through 2035.

Water Cycle Dynamics in a Changing Environment: Advancing Hydrologic Science through Synthesis

NASA Astrophysics Data System (ADS)

Sivapalan, M.; Kumar, P.; Rhoads, B. L.; Wuebbles, D.

2007-12-01

As one ponders a changing environment -- climate, hydrology, land use, biogeochemical cycles, human dynamics -- there is an increasing need to understand the long term evolution of the linked component systems (e.g., climatic, hydrologic and ecological) through conceptual and quantitative models. The most challenging problem toward this goal is to understand and incorporate the rich dynamics of multiple linked systems with weak and strong coupling, and with many internal variables that exhibit multi-scale interactions. The richness of these interactions leads to fluctuations in one variable that in turn drive the dynamics of other related variables. The key question then becomes: Do these complexities lend an inherently stochastic character to the system, rendering deterministic prediction and modeling of limited value, or do they translate into constrained self- organization through which emerges order, and a limited group of "active" processes (that may change from time to time) that determine the general evolution of the system through a series of structured states with a distinct signature? This is a grand challenge for predictability and therefore requires community effort. The interconnectivity and hence synthesis of knowledge across the fields should be natural for hydrologists since the global water cycle and its regional manifestations directly correspond to the information flows for mass and energy transformations across the media, and across the disciplines. Further, the rich history of numerical, conceptual and stochastic modeling in hydrology provides the training and breadth for addressing the multi- scale, complex system dynamics challenges posed by the evolution question. Theory and observational analyses that necessitate stepping back from the existing knowledge paradigms and looking at the integrated system are needed. In this talk we will present the outlines of a new NSF-funded community effort that attempts to forge inter- disciplinary synthesis through research efforts aimed at "improving predictability of water cycle dynamics in a changing environment." The synthesis activities have brought together inter-disciplinary scientific teams to address specific open problems such as: (i) human-nature interactions and adaptations; (ii) role of the biosphere in water cycle dynamics; (iii) human induced changes to water cycle dynamics; and (iv) structure of landscapes and their evolution through time. All synthesis activities will be underpinned by common unifying themes: (a) hydrology as the science of interacting processes; (b) variability as the driver of interactions and ecosystem functioning; (c) search for emergent behavior and organizing principles; and (d) complexity theory and non- equilibrium thermodynamics.

Carbon-Flow-Based Modeling of Ecophysiological Processes and Biomass Dynamics of Submersed Aquatic Plants

DTIC Science & Technology

2007-09-01

simulation modeling approach to describing carbon- flow-based, ecophysiological processes and biomass dynamics of fresh- water submersed aquatic plant...the distribution and abundance of SAV. In aquatic systems a small part of the irradiance can be reflected by the water surface, and further...to the fact that water temperatures in the lake were relatively low compared to air tem- peratures because of the large inflow of groundwater (Titus

System Dynamics Modeling of Transboundary Systems: The Bear River Basin Model

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

Gerald Sehlke; Jake Jacobson

2005-09-01

System dynamics is a computer-aided approach to evaluating the interrelationships of different components and activities within complex systems. Recently, system dynamics models have been developed in areas such as policy design, biological and medical modeling, energy and the environmental analysis, and in various other areas in the natural and social sciences. The Idaho National Engineering and Environmental Laboratory, a multi-purpose national laboratory managed by the Department of Energy, has developed a systems dynamics model in order to evaluate its utility for modeling large complex hydrological systems. We modeled the Bear River Basin, a transboundary basin that includes portions of Idaho,more » Utah and Wyoming. We found that system dynamics modeling is very useful for integrating surface water and groundwater data and for simulating the interactions between these sources within a given basin. In addition, we also found system dynamics modeling is useful for integrating complex hydrologic data with other information (e.g., policy, regulatory and management criteria) to produce a decision support system. Such decision support systems can allow managers and stakeholders to better visualize the key hydrologic elements and management constraints in the basin, which enables them to better understand the system via the simulation of multiple “what-if” scenarios. Although system dynamics models can be developed to conduct traditional hydraulic/hydrologic surface water or groundwater modeling, we believe that their strength lies in their ability to quickly evaluate trends and cause–effect relationships in large-scale hydrological systems; for integrating disparate data; for incorporating output from traditional hydraulic/hydrologic models; and for integration of interdisciplinary data, information and criteria to support better management decisions.« less

Hydrology: The interdisciplinary science of water

NASA Astrophysics Data System (ADS)

Vogel, Richard M.; Lall, Upmanu; Cai, Ximing; Rajagopalan, Balaji; Weiskel, Peter K.; Hooper, Richard P.; Matalas, Nicholas C.

2015-06-01

We live in a world where biophysical and social processes are tightly coupled. Hydrologic systems change in response to a variety of natural and human forces such as climate variability and change, water use and water infrastructure, and land cover change. In turn, changes in hydrologic systems impact socioeconomic, ecological, and climate systems at a number of scales, leading to a coevolution of these interlinked systems. The Harvard Water Program, Hydrosociology, Integrated Water Resources Management, Ecohydrology, Hydromorphology, and Sociohydrology were all introduced to provide distinct, interdisciplinary perspectives on water problems to address the contemporary dynamics of human interaction with the hydrosphere and the evolution of the Earth's hydrologic systems. Each of them addresses scientific, social, and engineering challenges related to how humans influence water systems and vice versa. There are now numerous examples in the literature of how holistic approaches can provide a structure and vision of the future of hydrology. We review selected examples, which taken together, describe the type of theoretical and applied integrated hydrologic analyses and associated curricular content required to address the societal issue of water resources sustainability. We describe a modern interdisciplinary science of hydrology needed to develop an in-depth understanding of the dynamics of the connectedness between human and natural systems and to determine effective solutions to resolve the complex water problems that the world faces today. Nearly, every theoretical hydrologic model introduced previously is in need of revision to accommodate how climate, land, vegetation, and socioeconomic factors interact, change, and evolve over time.

Hydrology: The interdisciplinary science of water

USGS Publications Warehouse

Vogel, Richard M.; Lall, Upmanu; Cai, Ximing; Rajagopalan, Balaji; Weiskel, Peter K.; Hooper, Richard P.; Matalas, Nicholas C.

2015-01-01

We live in a world where biophysical and social processes are tightly coupled. Hydrologic systems change in response to a variety of natural and human forces such as climate variability and change, water use and water infrastructure, and land cover change. In turn, changes in hydrologic systems impact socioeconomic, ecological, and climate systems at a number of scales, leading to a coevolution of these interlinked systems. The Harvard Water Program, Hydrosociology, Integrated Water Resources Management, Ecohydrology, Hydromorphology, and Sociohydrology were all introduced to provide distinct, interdisciplinary perspectives on water problems to address the contemporary dynamics of human interaction with the hydrosphere and the evolution of the Earth’s hydrologic systems. Each of them addresses scientific, social, and engineering challenges related to how humans influence water systems and vice versa. There are now numerous examples in the literature of how holistic approaches can provide a structure and vision of the future of hydrology. We review selected examples, which taken together, describe the type of theoretical and applied integrated hydrologic analyses and associated curricular content required to address the societal issue of water resources sustainability. We describe a modern interdisciplinary science of hydrology needed to develop an in-depth understanding of the dynamics of the connectedness between human and natural systems and to determine effective solutions to resolve the complex water problems that the world faces today. Nearly, every theoretical hydrologic model introduced previously is in need of revision to accommodate how climate, land, vegetation, and socioeconomic factors interact, change, and evolve over time.

Coupled socioeconomic-crop modelling for the participatory local analysis of climate change impacts on smallholder farmers in Guatemala

NASA Astrophysics Data System (ADS)

Malard, J. J.; Adamowski, J. F.; Wang, L. Y.; Rojas, M.; Carrera, J.; Gálvez, J.; Tuy, H. A.; Melgar-Quiñonez, H.

2015-12-01

The modelling of the impacts of climate change on agriculture requires the inclusion of socio-economic factors. However, while cropping models and economic models of agricultural systems are common, dynamically coupled socio-economic-biophysical models have not received as much success. A promising methodology for modelling the socioeconomic aspects of coupled natural-human systems is participatory system dynamics modelling, in which stakeholders develop mental maps of the socio-economic system that are then turned into quantified simulation models. This methodology has been successful in the water resources management field. However, while the stocks and flows of water resources have also been represented within the system dynamics modelling framework and thus coupled to the socioeconomic portion of the model, cropping models are ill-suited for such reformulation. In addition, most of these system dynamics models were developed without stakeholder input, limiting the scope for the adoption and implementation of their results. We therefore propose a new methodology for the analysis of climate change variability on agroecosystems which uses dynamically coupled system dynamics (socio-economic) and biophysical (cropping) models to represent both physical and socioeconomic aspects of the agricultural system, using two case studies (intensive market-based agricultural development versus subsistence crop-based development) from rural Guatemala. The system dynamics model component is developed with relevant governmental and NGO stakeholders from rural and agricultural development in the case study regions and includes such processes as education, poverty and food security. Common variables with the cropping models (yield and agricultural management choices) are then used to dynamically couple the two models together, allowing for the analysis of the agroeconomic system's response to and resilience against various climatic and socioeconomic shocks.

Estimating Biofuel Feedstock Water Footprints Using System Dynamics

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

Inman, Daniel; Warner, Ethan; Stright, Dana

Increased biofuel production has prompted concerns about the environmental tradeoffs of biofuels compared to petroleum-based fuels. Biofuel production in general, and feedstock production in particular, is under increased scrutiny. Water footprinting (measuring direct and indirect water use) has been proposed as one measure to evaluate water use in the context of concerns about depleting rural water supplies through activities such as irrigation for large-scale agriculture. Water footprinting literature has often been limited in one or more key aspects: complete assessment across multiple water stocks (e.g., vadose zone, surface, and ground water stocks), geographical resolution of data, consistent representation of manymore » feedstocks, and flexibility to perform scenario analysis. We developed a model called BioSpatial H2O using a system dynamics modeling and database framework. BioSpatial H2O could be used to consistently evaluate the complete water footprints of multiple biomass feedstocks at high geospatial resolutions. BioSpatial H2O has the flexibility to perform simultaneous scenario analysis of current and potential future crops under alternative yield and climate conditions. In this proof-of-concept paper, we modeled corn grain (Zea mays L.) and soybeans (Glycine max) under current conditions as illustrative results. BioSpatial H2O links to a unique database that houses annual spatially explicit climate, soil, and plant physiological data. Parameters from the database are used as inputs to our system dynamics model for estimating annual crop water requirements using daily time steps. Based on our review of the literature, estimated green water footprints are comparable to other modeled results, suggesting that BioSpatial H2O is computationally sound for future scenario analysis. Our modeling framework builds on previous water use analyses to provide a platform for scenario-based assessment. BioSpatial H2O's system dynamics is a flexible and user-friendly interface for on-demand, spatially explicit, water use scenario analysis for many US agricultural crops. Built-in controls permit users to quickly make modifications to the model assumptions, such as those affecting yield, and to see the implications of those results in real time. BioSpatial H2O's dynamic capabilities and adjustable climate data allow for analyses of water use and management scenarios to inform current and potential future bioenergy policies. The model could also be adapted for scenario analysis of alternative climatic conditions and comparison of multiple crops. The results of such an analysis would help identify risks associated with water use competition among feedstocks in certain regions. Results could also inform research and development efforts that seek to reduce water-related risks of biofuel pathways.« less

Dynamics and Control of Non-Smooth Systems with Applications to Supercavitating Vehicles

DTIC Science & Technology

2011-01-01

ABSTRACT Title of dissertation: Dynamics and Control of Non-Smooth Systems with Applications to Supercavitating Vehicles Vincent Nguyen, Doctor of...relates to the dynamics of non-smooth vehicle systems, and in particular, supercavitating vehicles. These high-speed under- water vehicles are...Applications to Supercavitating Vehicles 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER 5e. TASK

Numerical research of dynamic characteristics in tower solar cavity receiver based on step-change radiation flux

NASA Astrophysics Data System (ADS)

Chen, Zhengwei; Wang, Yueshe; Hao, Yun; Wang, Qizhi

2013-07-01

The solar cavity receiver is an important light-energy to thermal-energy convector in the tower solar thermal power plant system. The heat flux in the inner surface of the cavity will show the characteristics of non-continuous step change especially in non-normal and transient weather conditions, which may result in a continuous dynamic variation of the characteristic parameters. Therefore, the research of dynamic characteristics of the receiver plays a very important role in the operation and the control safely in solar cavity receiver system. In this paper, based on the non-continuous step change of radiation flux, a non-linear dynamic model is put forward to obtain the effects of the non-continuous step change radiation flux and step change feed water flow on the receiver performance by sequential modular approach. The subject investigated in our study is a 1MW solar power station constructed in Yanqing County, Beijing. This study has obtained the dynamic responses of the characteristic parameters in the cavity receiver, such as drum pressure, drum water level, main steam flow and main steam enthalpy under step change radiation flux. And the influence law of step-change feed water flow to the dynamic characteristics in the receiver also has been analyzed. The results have a reference value for the safe operation and the control in solar cavity receiver system.

What Determines Water Temperature Dynamics in the San Francisco Bay-Delta System?

NASA Astrophysics Data System (ADS)

Vroom, J.; van der Wegen, M.; Martyr-Koller, R. C.; Lucas, L. V.

2017-11-01

Water temperature is an important factor determining estuarine species habitat conditions. Water temperature is mainly governed by advection (e.g., from rivers) and atmospheric exchange processes varying strongly over time (day-night, seasonally) and the spatial domain. On a long time scale, climate change will impact water temperature in estuarine systems due to changes in river flow regimes, air temperature, and sea level rise. To determine which factors govern estuarine water temperature and its sensitivity to changes in its forcing, we developed a process-based numerical model (Delft3D Flexible Mesh) and applied it to a well-monitored estuarine system (the San Francisco Estuary) for validation. The process-based approach allows for detailed process description and a physics-based analysis of governing processes. The model was calibrated for water year 2011 and incorporated 3-D hydrodynamics, salinity intrusion, water temperature dynamics, and atmospheric coupling. Results show significant skill in reproducing temperature observations on daily, seasonal, and yearly time scales. In North San Francisco Bay, thermal stratification is present, enhanced by salinity stratification. The temperature of the upstream, fresh water Delta area is captured well in 2-D mode, although locally—on a small scale—vertical processes (e.g., stratification) may be important. The impact of upstream river temperature and discharge and atmospheric forcing on water temperatures differs throughout the Delta, possibly depending on dispersion and residence times. Our modeling effort provides a sound basis for future modeling studies including climate change impact on water temperature and associated ecological modeling, e.g., clam and fish habitat and phytoplankton dynamics.

Molecular dynamics simulation of polyacrylamides in potassium montmorillonite clay hydrates

NASA Astrophysics Data System (ADS)

Zhang, Junfang; Rivero, Mayela; Choi, S. K.

2007-02-01

We present molecular dynamics simulation results for polyacrylamide in potassium montmorillonite clay-aqueous systems. Interlayer molecular structure and dynamics properties are investigated. The number density profile, radial distribution function, root-mean-square deviation (RMSD), mean-square displacement (MSD) and diffusion coefficient are reported. The calculations are conducted in constant NVT ensembles, at T = 300 K and with layer spacing of 40 Å. Our simulation results showed that polyacrylamides had little impact on the structure of interlayer water. Density profiles and radial distribution function indicated that hydration shells were formed. In the presence of polyacrylamides more potassium counterions move close to the clay surface while water molecules move away, indicating that potassium counterions are hydrated to a lesser extent than the system in which no polyacrylamides were added. The diffusion coefficients for potassium and water decreased when polyacrylamides were added.

Molecular Dynamic Simulation of Water Vapor and Determination of Diffusion Characteristics in the Pore

NASA Astrophysics Data System (ADS)

Nikonov, Eduard G.; Pavluš, Miron; Popovičová, Mária

2018-02-01

One of the varieties of pores, often found in natural or artificial building materials, are the so-called blind pores of dead-end or saccate type. Three-dimensional model of such kind of pore has been developed in this work. This model has been used for simulation of water vapor interaction with individual pore by molecular dynamics in combination with the diffusion equation method. Special investigations have been done to find dependencies between thermostats implementations and conservation of thermodynamic and statistical values of water vapor - pore system. The two types of evolution of water - pore system have been investigated: drying and wetting of the pore. Full research of diffusion coefficient, diffusion velocity and other diffusion parameters has been made.

Isomerization reaction dynamics and equilibrium at the liquid-vapor interface of water. A molecular-dynamics study

NASA Technical Reports Server (NTRS)

Benjamin, Ilan; Pohorille, Andrew

1993-01-01

The gauche-trans isomerization reaction of 1,2-dichloroethane at the liquid-vapor interface of water is studied using molecular-dynamics computer simulations. The solvent bulk and surface effects on the torsional potential of mean force and on barrier recrossing dynamics are computed. The isomerization reaction involves a large change in the electric dipole moment, and as a result the trans/gauche ratio is considerably affected by the transition from the bulk solvent to the surface. Reactive flux correlation function calculations of the reaction rate reveal that deviation from the transition-state theory due to barrier recrossing is greater at the surface than in the bulk water. This suggests that the system exhibits non-Rice-Ramsperger-Kassel-Marcus behavior due to the weak solvent-solute coupling at the water liquid-vapor interface.

Relationships between and formation dynamics of the microbiota of consumers, producers, and the environment in an abalone aquatic system

PubMed Central

Zhao, Wang; Liu, Guang-Feng; Wang, Jiang-Yong

2017-01-01

An ecosystem is a community comprising living and nonliving components of the environment. Microbes are ubiquitous elements in each of these components. The dynamics of microbiota formation in an ecosystem is important to elucidate, because how the different components of a system exchange microbes, and how the microbes control ecological processes remain unresolved. In this study, an abalone, Haliotis diversicolor, seed-nursing pond was used as a model system. We first examined changes in bacterial communities during the seedling cultivation of this herbivorous juvenile aquatic invertebrate animal. Denaturing gradient gel electrophoresis (DGGE) and pyrosequencing were used to analyze bacterial community dynamics and spatio-temporal interactions of different system components: consumers (abalone), producers (algae or a substrate), and the environment (water). DGGE fingerprints revealed that the developmental stages of abalone influences bacterial communities of both the abalone and substrate. Although the communities in water fluctuated daily, they could be divided into two clusters that coincided with abalone stages, reflecting the transition from larva to juvenile at around day 21. Pyrosequencing showed that the microbiota in the abalone and substrate had more operational taxonomic units in common than that of either with water. The Bray-Curtis similarity index was used to quantify the formation dynamics of microbiota among the various components of the system. The bacterial communities in producers and consumers showed similar changes. These communities were unstable at the beginning and then slowly stabilized over time. The environmental bacterial community was more stable than the bacterial communities in consumers and producers, and may have been the basis for stability in the system. Our research provides insights into the dynamics of microbiota formation in various biotic elements of a system that will contribute to predictive systems modeling. PMID:28787009

Relationships between and formation dynamics of the microbiota of consumers, producers, and the environment in an abalone aquatic system.

PubMed

Jiang, Jing-Zhe; Zhao, Wang; Liu, Guang-Feng; Wang, Jiang-Yong

2017-01-01

An ecosystem is a community comprising living and nonliving components of the environment. Microbes are ubiquitous elements in each of these components. The dynamics of microbiota formation in an ecosystem is important to elucidate, because how the different components of a system exchange microbes, and how the microbes control ecological processes remain unresolved. In this study, an abalone, Haliotis diversicolor, seed-nursing pond was used as a model system. We first examined changes in bacterial communities during the seedling cultivation of this herbivorous juvenile aquatic invertebrate animal. Denaturing gradient gel electrophoresis (DGGE) and pyrosequencing were used to analyze bacterial community dynamics and spatio-temporal interactions of different system components: consumers (abalone), producers (algae or a substrate), and the environment (water). DGGE fingerprints revealed that the developmental stages of abalone influences bacterial communities of both the abalone and substrate. Although the communities in water fluctuated daily, they could be divided into two clusters that coincided with abalone stages, reflecting the transition from larva to juvenile at around day 21. Pyrosequencing showed that the microbiota in the abalone and substrate had more operational taxonomic units in common than that of either with water. The Bray-Curtis similarity index was used to quantify the formation dynamics of microbiota among the various components of the system. The bacterial communities in producers and consumers showed similar changes. These communities were unstable at the beginning and then slowly stabilized over time. The environmental bacterial community was more stable than the bacterial communities in consumers and producers, and may have been the basis for stability in the system. Our research provides insights into the dynamics of microbiota formation in various biotic elements of a system that will contribute to predictive systems modeling.

Integrated assessment and scenarios simulation of urban water security system in the southwest of China with system dynamics analysis.

PubMed

Yin, Su; Dongjie, Guan; Weici, Su; Weijun, Gao

2017-11-01

The demand for global freshwater is growing, while global freshwater available for human use is limited within a certain time and space. Its security has significant impacts on both the socio-economic system and ecological system. Recently, studies have focused on the urban water security system (UWSS) in terms of either water quantity or water quality. In this study, water resources, water environment, and water disaster issues in the UWSS were combined to establish an evaluation index system with system dynamics (SD) and geographic information systems (GIS). The GIS method performs qualitative analysis from the perspective of the spatial dimension; meanwhile, the SD method performs quantitative calculation about related water security problems from the perspective of the temporal dimension. We established a UWSS model for Guizhou province, China to analyze influencing factors, main driving factors, and system variation law, by using the SD method. We simulated the water security system from 2005 to 2025 under four scenarios (Guiyang scenario, Zunyi scenario, Bijie scenario and combined scenario). The results demonstrate that: (1) the severity of water security in cities is ranked as follows: three cities are secure in Guizhou province, four cities are in basic security and two cities are in a situation of insecurity from the spatial dimension of GIS through water security synthesis; and (2) the major driving factors of UWSS in Guizhou province include agricultural irrigation water demand, soil and water losses area, a ratio increase to the standard of water quality, and investment in environmental protection. A combined scenario is the best solution for UWSS by 2025 in Guizhou province under the four scenarios from the temporal dimension of SD. The results of this study provide a useful suggestion for the management of freshwater for the cities of Guizhou province in southwest China.

Transport and dielectric properties of water and the influence of coarse-graining: Comparing BMW, SPC/E, and TIP3P models

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

Braun, Daniel; Boresch, Stefan; Steinhauser, Othmar

Long-term molecular dynamics simulations are used to compare the single particle dipole reorientation time, the diffusion constant, the viscosity, and the frequency-dependent dielectric constant of the coarse-grained big multipole water (BMW) model to two common atomistic three-point water models, SPC/E and TIP3P. In particular, the agreement between the calculated viscosity of BMW and the experimental viscosity of water is satisfactory. We also discuss contradictory values for the static dielectric properties reported in the literature. Employing molecular hydrodynamics, we show that the viscosity can be computed from single particle dynamics, circumventing the slow convergence of the standard approaches. Furthermore, our datamore » indicate that the Kivelson relation connecting single particle and collective reorientation time holds true for all systems investigated. Since simulations with coarse-grained force fields often employ extremely large time steps, we also investigate the influence of time step on dynamical properties. We observe a systematic acceleration of system dynamics when increasing the time step. Carefully monitoring energy/temperature conservation is found to be a sufficient criterion for the reliable calculation of dynamical properties. By contrast, recommended criteria based on the ratio of fluctuations of total vs. kinetic energy are not sensitive enough.« less

Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations.

PubMed

Köster, Andreas; Spura, Thomas; Rutkai, Gábor; Kessler, Jan; Wiebeler, Hendrik; Vrabec, Jadran; Kühne, Thomas D

2016-07-15

The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting force-matched water models are typically less accurate than fully empirical force fields in predicting thermodynamic properties, they are nevertheless much more accurate than generally appreciated in reproducing the structure of liquid water and in fact superseding most of the commonly used empirical water models. This development demonstrates the feasibility to routinely parametrize computationally efficient yet predictive potential energy functions based on accurate ab initio molecular dynamics simulations for a large variety of different systems. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Molecular dynamics studies of pathways of water movement in cyanobacterial photosystem II

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

Gabdulkhakov, A. G., E-mail: azat@vega.protres.ru; Kljashtorny, V. G.; Dontsova, M. V.

2015-01-15

Photosystem II (PSII) catalyzes the light-induced generation of oxygen from water. The oxygen-evolving complex is buried deep in the protein on the lumenal side of PSII, and water molecules need to pass through protein subunits to reach the active site—the manganese cluster. Previous studies on the elucidation of water channels in PSII were based on an analysis of the cavities in the static PSII structure determined by X-ray diffraction. In the present study, we perform molecular dynamics simulations of the water movement in the transport system of PSII.

A Socio-Hydrological Model of the Voluntary Urban Water Conservation Behavior during Droughts

NASA Astrophysics Data System (ADS)

Sangwan, N.; Eisma, J. A.; Sung, K.; Yu, D. J.

2016-12-01

Several cities across the globe are increasingly struggling to meet the water demands of their population. By 2050, nearly 160 million urban dwellers are likely to face perennial water shortage due to ever rising population numbers and climate change. As observed once again during recent drought in California, voluntary water conservation is a key approach for managing urban water availability during periods of constrained supply. It relies on behavioral adaptation that is critical for long-term reductions in water use and building drought resilient communities. Strong interdependencies between human group behavior and regional hydrology in this context entail that the two components be coupled together in a socio-hydrology model to fully understand the dynamics of urban water systems. This work proposes a conceptual framework for one such model and simulates the dynamics of a voluntary conservation program in Marin Municipal Water District, California using dynamic systems modeling approach. Through this model, we plan to assess the effects of different social factors (such as social concern and conformist tendencies) and climato-hydrological conditions (viz. storage levels and weather forecast) on the trajectory of a voluntary conservation program. Our preliminary results have indicated several `tipping points' which can be capitalized on by policy makers to boost conservation at low social costs.

An integrated, multisensor system for the continuous monitoring of water dynamics in rice fields under different irrigation regimes.

PubMed

Chiaradia, Enrico Antonio; Facchi, Arianna; Masseroni, Daniele; Ferrari, Daniele; Bischetti, Gian Battista; Gharsallah, Olfa; Cesari de Maria, Sandra; Rienzner, Michele; Naldi, Ezio; Romani, Marco; Gandolfi, Claudio

2015-09-01

The cultivation of rice, one of the most important staple crops worldwide, has very high water requirements. A variety of irrigation practices are applied, whose pros and cons, both in terms of water productivity and of their effects on the environment, are not completely understood yet. The continuous monitoring of irrigation and rainfall inputs, as well as of soil water dynamics, is a very important factor in the analysis of these practices. At the same time, however, it represents a challenging and costly task because of the complexity of the processes involved, of the difference in nature and magnitude of the driving variables and of the high variety of field conditions. In this paper, we present the prototype of an integrated, multisensor system for the continuous monitoring of water dynamics in rice fields under different irrigation regimes. The system consists of the following: (1) flow measurement devices for the monitoring of irrigation supply and tailwater drainage; (2) piezometers for groundwater level monitoring; (3) level gauges for monitoring the flooding depth; (4) multilevel tensiometers and moisture sensor clusters to monitor soil water status; (5) eddy covariance station for the estimation of evapotranspiration fluxes and (6) wireless transmission devices and software interface for data transfer, storage and control from remote computer. The system is modular and it is replicable in different field conditions. It was successfully applied over a 2-year period in three experimental plots in Northern Italy, each one with a different water management strategy. In the paper, we present information concerning the different instruments selected, their interconnections and their integration in a common remote control scheme. We also provide considerations and figures on the material and labour costs of the installation and management of the system.

Modeling the Dynamics of Soil Structure and Water in Agricultural Soil

NASA Astrophysics Data System (ADS)

Weller, U.; Lang, B.; Rabot, E.; Stössel, B.; Urbanski, L.; Vogel, H. J.; Wiesmeier, M.; Wollschlaeger, U.

2017-12-01

The impact of agricultural management on soil functions is manifold and severe. It has both positive and adverse influence. Our goal is to develop model tools quantifying the agricultural impact on soil functions based on a mechanistic understanding of soil processes to support farmers and decision makers. The modeling approach is based on defining relevant soil components, i.e. soil matrix, macropores, organisms, roots and organic matter. They interact and form the soil's macroscopic properties and functions including water and gas dynamics, and biochemical cycles. Based on existing literature information we derive functional interaction processes and combine them in a network of dynamic soil components. In agricultural soils, a major issue is linked to changes in soil structure and their influence on water dynamics. Compaction processes are well studied in literature, but for the resilience due to root growth and activity of soil organisms the information is scarcer. We implement structural dynamics into soil water and gas simulations using a lumped model that is both coarse enough to allow extensive model runs while still preserving some important, yet rarely modeled phenomenons like preferential flow, hysteretic and dynamic behavior. For simulating water dynamics, at each depth, the model assumes water at different binding energies depending on soil structure, i.e. the pore size distribution. Non-equilibrium is postulated, meaning that free water may occur even if the soil is not fully saturated. All energy levels are interconnected allowing water to move, both within a spatial node, and between neighboring nodes (adding gravity). Structure dynamics alters the capacity of this water compartments, and the conductance of its connections. Connections are switched on and off depending on whether their sources contain water or their targets have free capacity. This leads to piecewise linear system behavior that allows fast calculation for extended time steps. Based on this concept, the dynamics of soil structure can be directly linked to soil water dynamics as a main driver for other soil processes. Further steps will include integration of temperature and solute leaching as well as defining the feedback of the water regime on the structure forming processes.

Socio-Hydrology: Conceptual and Methodological Challenges in the Bidirectional Coupling of Human and Water Systems

NASA Astrophysics Data System (ADS)

Scott, C. A.

2014-12-01

This presentation reviews conceptual advances in the emerging field of socio-hydrology that focuses on coupled human and water systems. An important current challenge is how to better couple the bidirectional influences between human and water systems, which lead to emergent dynamics. The interactions among (1) the structure and dynamics of systems with (2) human values and norms lead to (3) outcomes, which in turn influence subsequent interactions. Human influences on hydrological systems are relatively well understood, chiefly resulting from developments in the field of water resources. The ecosystem-service concept of cultural value has expanded understanding of decision-making beyond economic rationality criteria. Hydrological impacts on social processes are less well developed conceptually, but this is changing with growing attention to vulnerability, adaptation, and resilience, particularly in the face of climate change. Methodological limitations, especially in characterizing the range of human responses to hydrological events and drivers, still pose challenges to modeling bidirectional human-water influences. Evidence from multiple case studies, synthesized in more broadly generic syndromes, helps surmount these methodological limitations and offers the potential to improve characterization and quantification of socio-hydrological systems.

A compartmental-spatial system dynamics approach to ground water modeling.

PubMed

Roach, Jesse; Tidwell, Vince

2009-01-01

High-resolution, spatially distributed ground water flow models can prove unsuitable for the rapid, interactive analysis that is increasingly demanded to support a participatory decision environment. To address this shortcoming, we extend the idea of multiple cell (Bear 1979) and compartmental (Campana and Simpson 1984) ground water models developed within the context of spatial system dynamics (Ahmad and Simonovic 2004) for rapid scenario analysis. We term this approach compartmental-spatial system dynamics (CSSD). The goal is to balance spatial aggregation necessary to achieve a real-time integrative and interactive decision environment while maintaining sufficient model complexity to yield a meaningful representation of the regional ground water system. As a test case, a 51-compartment CSSD model was built and calibrated from a 100,0001 cell MODFLOW (McDonald and Harbaugh 1988) model of the Albuquerque Basin in central New Mexico (McAda and Barroll 2002). Seventy-seven percent of historical drawdowns predicted by the MODFLOW model were within 1 m of the corresponding CSSD estimates, and in 80% of the historical model run years the CSSD model estimates of river leakage, reservoir leakage, ground water flow to agricultural drains, and riparian evapotranspiration were within 30% of the corresponding estimates from McAda and Barroll (2002), with improved model agreement during the scenario period. Comparisons of model results demonstrate both advantages and limitations of the CCSD model approach.

From hydrological regimes to water use regimes: influence of the type of habitat on drinking water demand dynamics in alpine tourist resorts.

NASA Astrophysics Data System (ADS)

Calianno, Martin

2017-04-01

In the last decades, integrated water resources management studies produced integrated models that focus mainly on the assessment of water resources and water stress in the future. In some cases, socioeconomic development results to cause more impacts on the evolution of water systems than climate (Reynard et al., 2014). There is thus a need to develop demand-side approaches in the observation and modeling of human-influenced hydrological systems (Grouillet et al., 2015). We define the notion of water use cycle to differentiate water volumes that are withdrawn from the hydrological system and that circulate through anthropic hydro-systems along various steps: withdrawals, distribution, demands, consumption, restitution (Calianno et al., submitted). To address the spatial distribution and the temporal dynamics of the water use cycle, we define the concepts of water use basins and water use regimes (Calianno et al., submitted). The assessment of the temporal variability of water demands is important at thin time steps in touristic areas, where water resource regimes and water demands are highly variable. This is the case for are alpine ski resorts, where the high touristic season (winter) takes place during the low flow period in nival and glacio-nival basins. In this work, a monitoring of drinking water demands was undergone, at high temporal resolution, on different types of buildings in the ski resort of Megève (France). A dataset was created, from which a typology of water demand regimes was extracted. The analysis of these temporal signatures highlighted the factors influencing the volumes and the dynamics of drinking water demand. The main factors are the type of habitat (single family, collective, house, apartment blocks), the presence of a garden or an infrastructure linked to high standing chalets (pool, spa), the proportion of permanent and temporary habitat, the presence of snow in the ski resort. Also, temporalities linked to weekends and weekly tourism are observed. This typology of water demand regimes is at tool that can be developed to reproduce the temporal dynamics of water demands, when knowing the characteristics of habitat in a given region. References: Calianno M, Reynard E, Milano M (in prep). Water use cycle in tourist mountain territories: water demand basins and regimes. To be submitted to Water Resources Management. Calianno M, Reynard E, Milano M, Buchs A (submitted). Quantifier les usages de l'eau : concepts, terminologie et confusions. Submitted to VertigO. Grouillet B, Fabre J, Ruelland D, Dezetter A (2015) Historical reconstruction and 2050 projections of water demand under anthropogenic and climate changes in two contrasted mediterranean catchments. J Hydrol 522:684-696. Reynard E, Bonriposi M, Graefe O, Homewood C, Huss M, Kauzlaric M, Liniger H, Rey E, Rist S, Schädler B, Schneider F, Weingartner R (2014) Interdisciplinary assessment of complex regional water systems and their future evolution: how socioeconomic drivers can matter more than climate. WIREs Water 1(4):413-426.

Transferability of polarizable models for ion-water electrostatic interaction

NASA Astrophysics Data System (ADS)

Masia, Marco

2009-06-01

Studies of ion-water systems at condensed phase and at interfaces have pointed out that molecular and ionic polarization plays an important role for many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. Classical and ab initio Molecular Dynamics simulations reveal that induced dipole moments at interfaces (e.g. air-water and water-protein) are usually high, hinting that polarizable models to be implemented in classical force fields should be very accurate in reproducing the electrostatic properties of the system. In this paper the electrostatic properties of three classical polarizable models for ion-water interaction are compared with ab initio results both at gas and condensed phase. For Li+- water and Cl--water dimers the reproducibility of total dipole moments obtained with high level quantum chemical calculations is studied; for the same ions in liquid water, Car-Parrinello Molecular Dynamics simulations are used to compute the time evolution of ionic and molecular dipole moments, which are compared with the classical models. The PD2-H2O model developed by the author and coworkers [Masia et al. J. Chem. Phys. 2004, 121, 7362] together with the gaussian intermolecular damping for ion-water interaction [Masia et al. J. Chem. Phys. 2005, 123, 164505] showed to be the fittest in reproducing the ab initio results from gas to condensed phase, allowing for force field transferability.

Water dynamics in glass ionomer cements

NASA Astrophysics Data System (ADS)

Berg, M. C.; Jacobsen, J.; Momsen, N. C. R.; Benetti, A. R.; Telling, M. T. F.; Seydel, T.; Bordallo, H. N.

2016-07-01

Glass ionomer cements (GIC) are an alternative for preventive dentistry. However, these dental cements are complex systems where important motions related to the different states of the hydrogen atoms evolve in a confined porous structure. In this paper, we studied the water dynamics of two different liquids used to prepare either conventional or resin-modified glass ionomer cement. By combining thermal analysis with neutron scattering data we were able to relate the water structure in the liquids to the materials properties.

Assessment of the dynamics of human glymphatic system by near-infrared spectroscopy.

PubMed

Myllylä, Teemu; Harju, Markus; Korhonen, Vesa; Bykov, Alexander; Kiviniemi, Vesa; Meglinski, Igor

2017-08-12

Fluctuations in brain water content has attracted increasing interest, particularly as regards studies of the glymphatic system, which is connected with the complex organization of dural lymphatic vessels, responsible for cleaning tissue. Disturbances of glymphatic circulation are associated with several brain disorders, including dementia. This article introduces an approach to noninvasive measurement of water dynamics in the human brain utilizing near-infrared spectroscopy (NIRS). We demonstrate the possibility to sense dynamic variations of water content between the skull and grey matter, for instance, in the subarachnoid space. Measured fluctuations in water content, especially in the cerebrospinal fluid (CSF), are assumed to be correlated with the dynamics of glymphatic circulation. The sampling volume for the NIRS optode was estimated by Monte Carlo modelling for the wavelengths of 660, 740, 830 and 980 nm. In addition, using combinations of these wavelengths, this article presents the calculation models for quantifying water and haemodynamics. The presented NIRS technique allows long-term functional brain monitoring, including sleeping time. Furthermore, it is used in combination with different magnetic neuroimaging techniques, particularly magnetic resonance encephalography. Using the combined setup, we report the preliminary results on the interaction between CSF and blood oxygen level-dependent fluctuations. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

McDaniel, Jesse G.; Yethiraj, Arun

The diffusion of protons in self-assembled systems is potentially important for the design of efficient proton exchange membranes. In this work, we study proton dynamics in a low-water content, lamellar phase of an sodium-carboxylate gemini surfactant/water system using computer simulations. The hopping of protons via the Grotthuss mechanism is explicity allowed through the multi-state empirical valence bond (MS-EVB) method. We find that the hydronium ion is trapped on the hydrophobic side of the surfactant-water interface, and proton diffusion then proceeds by hopping between surface sites. The importance of hydrophobic traps is surprising, because one would expect the hydronium ions tomore » be trapped at the charged head-groups. Finally, the physics illustrated in this system should be relevant to the proton dynamics in other amphiphilic membrane systems, whenever there exists exposed hydrophobic surface regions.« less

Catastrophic Regime Shift in Water Reservoirs and São Paulo Water Supply Crisis.

PubMed

Coutinho, Renato M; Kraenkel, Roberto A; Prado, Paulo I

2015-01-01

The relation between rainfall and water accumulated in reservoirs comprises nonlinear feedbacks. Here we show that they may generate alternative equilibrium regimes, one of high water-volume, the other of low water-volume. Reservoirs can be seen as socio-environmental systems at risk of regime shifts, characteristic of tipping point transitions. We analyze data from stored water, rainfall, and water inflow and outflow in the main reservoir serving the metropolitan area of São Paulo, Brazil, by means of indicators of critical regime shifts, and find a strong signal of a transition. We furthermore build a mathematical model that gives a mechanistic view of the dynamics and demonstrates that alternative stable states are an expected property of water reservoirs. We also build a stochastic version of this model that fits well to the data. These results highlight the broader aspect that reservoir management must account for their intrinsic bistability, and should benefit from dynamical systems theory. Our case study illustrates the catastrophic consequences of failing to do so.

Long-Term Bacterial Dynamics in a Full-Scale Drinking Water Distribution System

PubMed Central

Prest, E. I.; Weissbrodt, D. G.; Hammes, F.; van Loosdrecht, M. C. M.; Vrouwenvelder, J. S.

2016-01-01

Large seasonal variations in microbial drinking water quality can occur in distribution networks, but are often not taken into account when evaluating results from short-term water sampling campaigns. Temporal dynamics in bacterial community characteristics were investigated during a two-year drinking water monitoring campaign in a full-scale distribution system operating without detectable disinfectant residual. A total of 368 water samples were collected on a biweekly basis at the water treatment plant (WTP) effluent and at one fixed location in the drinking water distribution network (NET). The samples were analysed for heterotrophic plate counts (HPC), Aeromonas plate counts, adenosine-tri-phosphate (ATP) concentrations, and flow cytometric (FCM) total and intact cell counts (TCC, ICC), water temperature, pH, conductivity, total organic carbon (TOC) and assimilable organic carbon (AOC). Multivariate analysis of the large dataset was performed to explore correlative trends between microbial and environmental parameters. The WTP effluent displayed considerable seasonal variations in TCC (from 90 × 103 cells mL-1 in winter time up to 455 × 103 cells mL-1 in summer time) and in bacterial ATP concentrations (<1–3.6 ng L-1), which were congruent with water temperature variations. These fluctuations were not detected with HPC and Aeromonas counts. The water in the network was predominantly influenced by the characteristics of the WTP effluent. The increase in ICC between the WTP effluent and the network sampling location was small (34 × 103 cells mL-1 on average) compared to seasonal fluctuations in ICC in the WTP effluent. Interestingly, the extent of bacterial growth in the NET was inversely correlated to AOC concentrations in the WTP effluent (Pearson’s correlation factor r = -0.35), and positively correlated with water temperature (r = 0.49). Collecting a large dataset at high frequency over a two year period enabled the characterization of previously undocumented seasonal dynamics in the distribution network. Moreover, high-resolution FCM data enabled prediction of bacterial cell concentrations at specific water temperatures and time of year. The study highlights the need to systematically assess temporal fluctuations in parallel to spatial dynamics for individual drinking water distribution systems. PMID:27792739

Long-Term Bacterial Dynamics in a Full-Scale Drinking Water Distribution System.

PubMed

Prest, E I; Weissbrodt, D G; Hammes, F; van Loosdrecht, M C M; Vrouwenvelder, J S

2016-01-01

Large seasonal variations in microbial drinking water quality can occur in distribution networks, but are often not taken into account when evaluating results from short-term water sampling campaigns. Temporal dynamics in bacterial community characteristics were investigated during a two-year drinking water monitoring campaign in a full-scale distribution system operating without detectable disinfectant residual. A total of 368 water samples were collected on a biweekly basis at the water treatment plant (WTP) effluent and at one fixed location in the drinking water distribution network (NET). The samples were analysed for heterotrophic plate counts (HPC), Aeromonas plate counts, adenosine-tri-phosphate (ATP) concentrations, and flow cytometric (FCM) total and intact cell counts (TCC, ICC), water temperature, pH, conductivity, total organic carbon (TOC) and assimilable organic carbon (AOC). Multivariate analysis of the large dataset was performed to explore correlative trends between microbial and environmental parameters. The WTP effluent displayed considerable seasonal variations in TCC (from 90 × 103 cells mL-1 in winter time up to 455 × 103 cells mL-1 in summer time) and in bacterial ATP concentrations (<1-3.6 ng L-1), which were congruent with water temperature variations. These fluctuations were not detected with HPC and Aeromonas counts. The water in the network was predominantly influenced by the characteristics of the WTP effluent. The increase in ICC between the WTP effluent and the network sampling location was small (34 × 103 cells mL-1 on average) compared to seasonal fluctuations in ICC in the WTP effluent. Interestingly, the extent of bacterial growth in the NET was inversely correlated to AOC concentrations in the WTP effluent (Pearson's correlation factor r = -0.35), and positively correlated with water temperature (r = 0.49). Collecting a large dataset at high frequency over a two year period enabled the characterization of previously undocumented seasonal dynamics in the distribution network. Moreover, high-resolution FCM data enabled prediction of bacterial cell concentrations at specific water temperatures and time of year. The study highlights the need to systematically assess temporal fluctuations in parallel to spatial dynamics for individual drinking water distribution systems.

Effect of Glycerol Water Binary Mixtures on the Structure and Dynamics of Protein Solutions

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

Ghattyvenkatakrishna, Pavan K; Carri, Gustavo A.

We have performed 20ns of fully atomistic molecular dynamics simulations of Hen Egg-White Lysozyme in 0, 10, 20, 30 and 100% by weight of glycerol in water to better understand the microscopic physics behind the bioprotection offered by glycerol to naturally occuring biological systems. The sovlent exposure of protein surface residues changes when glycerol is introduced. The dynamic behavior of the protein, as quantified by the Incoherent Intermediate Scattering Function, shows a non-monotonic dependence on glycerol content. The fluctuations of the protein residues with respect to each other were found to be similar in all water containing solvents; but differentmore » from the pure glycerol case. The increase in the number of protein glycerol hydrogen bonds in glycerol water binary mixtures explains the slowing down of protein dynamics as the glycerol content increases. We also explored the dynamic behavior of the hydration layer. We show that the short-length scale dynamics of this layer are insenstive to glycerol concentration. However, the long-length scale behavior shows a significant dependence on glycerol content. We also provide insights into the behavior of bound and mobile water molecules.« less

Dynamics of Surface Reorganization of Poly(methyl methacrylate) in Contact with Water

NASA Astrophysics Data System (ADS)

Horinouchi, Ayanobu; Atarashi, Hironori; Fujii, Yoshihisa; Tanaka, Keiji

2013-03-01

New tools for tailor-made diagnostics, such as DNA arrays and tips for micro-total-analysis systems, are generally made from polymers. In these applications, the polymer surface is in contact with a water phase. However, despite the importance of detailed knowledge of the fundamental interactions of polymer interfaces with liquids, such studies are very limited. As an initial benchmark for designing and constructing specialized biomedical surfaces containing polymer, aggregation states and dynamics of chains at the water interface should be systematically examined. We here apply time-resolved contact angle measurement to study the dynamics of the surface reorganization of poly(methyl methacrylate) (PMMA) in contact with water. By doing the measurements at various temperatures, it is possible to discuss the surface dynamics of PMMA based on the apparent activation energy. Also, sum-frequency generation spectroscopy revealed that the surface reorganization involves the conformational changes in the main chain part as well as the side chains. Hence, the dynamics observed here may reflect the segmental motion at the outermost region of the PMMA film, in which water plays as a plasticizer.

Investigation of Water Dynamics and the Effect of Evapotranspiration on Grain Yield of Rainfed Wheat and Barley under a Mediterranean Environment: A Modelling Approach

PubMed Central

Zhang, Kefeng; Bosch-Serra, Angela D.; Boixadera, Jaume; Thompson, Andrew J.

2015-01-01

Agro-hydrological models have increasingly become useful and powerful tools in optimizing water and fertilizer application, and in studying the environmental consequences. Accurate prediction of water dynamics in such models is essential for models to produce reasonable results. In this study, detailed simulations were performed for water dynamics of rainfed winter wheat and barley grown under a Mediterranean climate over a 10-year period. The model employed (Yang et al., 2009. J. Hydrol., 370, 177-190) uses easily available agronomic data, and takes into consideration of all key soil and plant processes in controlling water dynamics in the soil-crop system, including the dynamics of root growth. The water requirement for crop growth was calculated according to the FAO56, and the soil hydraulic properties were estimated using peto-transfer functions (PTFs) based on soil physical properties and soil organic matter content. Results show that the simulated values of soil water content at the depths of 15, 45 and 75 cm agreed with the measurements well with the root of the mean squared errors of 0.027 cm3 cm-3 and the model agreement index of 0.875. The simulated seasonal evapotranspiration (ET) ranged from 208 to 388 mm, and grain yield was found to correlate with the simulated seasonal ET in a linear manner within the studied ET range. The simulated rates of grain yield increase were 17.3 and 23.7 kg ha-l for every mm of water evapotranspired for wheat and barley, respectively. The good agreement of soil water content between measurement and simulation and the simulated relationships between grain yield and seasonal ET supported by the data in the literature indicates that the model performed well in modelling water dynamics for the studied soil-crop system, and therefore has the potential to be applied reliably and widely in precision agriculture. Finally, a two-staged approach using inverse modelling techniques to further improve model performance was discussed. PMID:26098946

Investigation of Water Dynamics and the Effect of Evapotranspiration on Grain Yield of Rainfed Wheat and Barley under a Mediterranean Environment: A Modelling Approach.

PubMed

Zhang, Kefeng; Bosch-Serra, Angela D; Boixadera, Jaume; Thompson, Andrew J

2015-01-01

Agro-hydrological models have increasingly become useful and powerful tools in optimizing water and fertilizer application, and in studying the environmental consequences. Accurate prediction of water dynamics in such models is essential for models to produce reasonable results. In this study, detailed simulations were performed for water dynamics of rainfed winter wheat and barley grown under a Mediterranean climate over a 10-year period. The model employed (Yang et al., 2009. J. Hydrol., 370, 177-190) uses easily available agronomic data, and takes into consideration of all key soil and plant processes in controlling water dynamics in the soil-crop system, including the dynamics of root growth. The water requirement for crop growth was calculated according to the FAO56, and the soil hydraulic properties were estimated using peto-transfer functions (PTFs) based on soil physical properties and soil organic matter content. Results show that the simulated values of soil water content at the depths of 15, 45 and 75 cm agreed with the measurements well with the root of the mean squared errors of 0.027 cm(3) cm(-3) and the model agreement index of 0.875. The simulated seasonal evapotranspiration (ET) ranged from 208 to 388 mm, and grain yield was found to correlate with the simulated seasonal ET in a linear manner within the studied ET range. The simulated rates of grain yield increase were 17.3 and 23.7 kg ha(-l) for every mm of water evapotranspired for wheat and barley, respectively. The good agreement of soil water content between measurement and simulation and the simulated relationships between grain yield and seasonal ET supported by the data in the literature indicates that the model performed well in modelling water dynamics for the studied soil-crop system, and therefore has the potential to be applied reliably and widely in precision agriculture. Finally, a two-staged approach using inverse modelling techniques to further improve model performance was discussed.

Origin of diverse time scales in the protein hydration layer solvation dynamics: A simulation study

NASA Astrophysics Data System (ADS)

Mondal, Sayantan; Mukherjee, Saumyak; Bagchi, Biman

2017-10-01

In order to inquire the microscopic origin of observed multiple time scales in solvation dynamics, we carry out several computer experiments. We perform atomistic molecular dynamics simulations on three protein-water systems, namely, lysozyme, myoglobin, and sweet protein monellin. In these experiments, we mutate the charges of the neighbouring amino acid side chains of certain natural probes (tryptophan) and also freeze the side chain motions. In order to distinguish between different contributions, we decompose the total solvation energy response in terms of various components present in the system. This allows us to capture the interplay among different self- and cross-energy correlation terms. Freezing the protein motions removes the slowest component that results from side chain fluctuations, but a part of slowness remains. This leads to the conclusion that the slow component approximately in the 20-80 ps range arises from slow water molecules present in the hydration layer. While the more than 100 ps component has multiple origins, namely, adjacent charges in amino acid side chains, hydrogen bonded water molecules and a dynamically coupled motion between side chain and water. In addition, the charges enforce a structural ordering of nearby water molecules and helps to form a local long-lived hydrogen bonded network. Further separation of the spatial and temporal responses in solvation dynamics reveals different roles of hydration and bulk water. We find that the hydration layer water molecules are largely responsible for the slow component, whereas the initial ultrafast decay arises predominantly (approximately 80%) due to the bulk. This agrees with earlier theoretical observations. We also attempt to rationalise our results with the help of a molecular hydrodynamic theory that was developed using classical time dependent density functional theory in a semi-quantitative manner.

Water and salt dynamics and the hydraulic conductivity feedback: irreversible soil degradation and reclamation opportunities

NASA Astrophysics Data System (ADS)

Mau, Yair; Porporato, Amilcare

2017-04-01

We present a model for the dynamics of soil water, salt concentration and exchangeable sodium fraction in the root zone, driven by irrigation water of various qualities and stochastic rainfall. The main nonlinear feedback is the decrease in hydraulic conductivity for low salinity and/or high sodicity levels. The three variables have quite disparate characteristic time scales: soil water can vary two or three orders of magnitude faster than the exchangeable sodium fraction. In certain limiting cases in which the input of water is constant, the system can be simplified by eliminating the equation for soil water, allowing a full description of the dynamics in the two-dimensional salinity-sodicity phase space. We estimate soil structure degradation time scales for high sodium-adsorption-ratio irrigation water, and delineate the regions in the salinity-sodicity phase space where sodium-induced degradation is effectively irreversible. This apparent irreversibility is the result of relatively long evolution time scales with respect to human activity. When we take into account stochastic rainfall—and the accompanying wetting and drying cycles—the system produces a myriad of statistical steady states. This means that equal environmental conditions can produce different outcomes, accessible to each other only by large interventions, such as temporary changes in the quality of irrigation water or one-time amendment use. Our characterization of the dynamics of water and salt in the root zone, and how it depends on environmental parameters, offers us opportunities to control and reclaim degraded states making optimal resource use. We show an example of sodic soil reclamation through calcium-based fertigation, with minimal time (and applied water) expenditure.

Dynamic water allocation policies improve the global efficiency of storage systems

NASA Astrophysics Data System (ADS)

Niayifar, Amin; Perona, Paolo

2017-06-01

Water impoundment by dams strongly affects the river natural flow regime, its attributes and the related ecosystem biodiversity. Fostering the sustainability of water uses e.g., hydropower systems thus implies searching for innovative operational policies able to generate Dynamic Environmental Flows (DEF) that mimic natural flow variability. The objective of this study is to propose a Direct Policy Search (DPS) framework based on defining dynamic flow release rules to improve the global efficiency of storage systems. The water allocation policies proposed for dammed systems are an extension of previously developed flow redistribution rules for small hydropower plants by Razurel et al. (2016).The mathematical form of the Fermi-Dirac statistical distribution applied to lake equations for the stored water in the dam is used to formulate non-proportional redistribution rules that partition the flow for energy production and environmental use. While energy production is computed from technical data, riverine ecological benefits associated with DEF are computed by integrating the Weighted Usable Area (WUA) for fishes with Richter's hydrological indicators. Then, multiobjective evolutionary algorithms (MOEAs) are applied to build ecological versus economic efficiency plot and locate its (Pareto) frontier. This study benchmarks two MOEAs (NSGA II and Borg MOEA) and compares their efficiency in terms of the quality of Pareto's frontier and computational cost. A detailed analysis of dam characteristics is performed to examine their impact on the global system efficiency and choice of the best redistribution rule. Finally, it is found that non-proportional flow releases can statistically improve the global efficiency, specifically the ecological one, of the hydropower system when compared to constant minimal flows.

Water circulation and global mantle dynamics: Insight from numerical modeling

NASA Astrophysics Data System (ADS)

Nakagawa, Takashi; Nakakuki, Tomoeki; Iwamori, Hikaru

2015-05-01

We investigate water circulation and its dynamical effects on global-scale mantle dynamics in numerical thermochemical mantle convection simulations. Both dehydration-hydration processes and dehydration melting are included. We also assume the rheological properties of hydrous minerals and density reduction caused by hydrous minerals. Heat transfer due to mantle convection seems to be enhanced more effectively than water cycling in the mantle convection system when reasonable water dependence of viscosity is assumed, due to effective slab dehydration at shallow depths. Water still affects significantly the global dynamics by weakening the near-surface oceanic crust and lithosphere, enhancing the activity of surface plate motion compared to dry mantle case. As a result, including hydrous minerals, the more viscous mantle is expected with several orders of magnitude compared to the dry mantle. The average water content in the whole mantle is regulated by the dehydration-hydration process. The large-scale thermochemical anomalies, as is observed in the deep mantle, is found when a large density contrast between basaltic material and ambient mantle is assumed (4-5%), comparable to mineral physics measurements. Through this study, the effects of hydrous minerals in mantle dynamics are very important for interpreting the observational constraints on mantle convection.

Future Carbon Dynamics of the Northern Rockies Ecoregion due to Climate Impacts and Fire Effects

NASA Astrophysics Data System (ADS)

Weller, U.; Lang, B.; Rabot, E.; Stössel, B.; Urbanski, L.; Vogel, H. J.; Wiesmeier, M.; Wollschlaeger, U.

2016-12-01

The impact of agricultural management on soil functions is manifold and severe. It has both positive and adverse influence. Our goal is to develop model tools quantifying the agricultural impact on soil functions based on a mechanistic understanding of soil processes to support farmers and decision makers. The modeling approach is based on defining relevant soil components, i.e. soil matrix, macropores, organisms, roots and organic matter. They interact and form the soil's macroscopic properties and functions including water and gas dynamics, and biochemical cycles. Based on existing literature information we derive functional interaction processes and combine them in a network of dynamic soil components. In agricultural soils, a major issue is linked to changes in soil structure and their influence on water dynamics. Compaction processes are well studied in literature, but for the resilience due to root growth and activity of soil organisms the information is scarcer. We implement structural dynamics into soil water and gas simulations using a lumped model that is both coarse enough to allow extensive model runs while still preserving some important, yet rarely modeled phenomenons like preferential flow, hysteretic and dynamic behavior. For simulating water dynamics, at each depth, the model assumes water at different binding energies depending on soil structure, i.e. the pore size distribution. Non-equilibrium is postulated, meaning that free water may occur even if the soil is not fully saturated. All energy levels are interconnected allowing water to move, both within a spatial node, and between neighboring nodes (adding gravity). Structure dynamics alters the capacity of this water compartments, and the conductance of its connections. Connections are switched on and off depending on whether their sources contain water or their targets have free capacity. This leads to piecewise linear system behavior that allows fast calculation for extended time steps. Based on this concept, the dynamics of soil structure can be directly linked to soil water dynamics as a main driver for other soil processes. Further steps will include integration of temperature and solute leaching as well as defining the feedback of the water regime on the structure forming processes.

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit

NASA Astrophysics Data System (ADS)

Lee, Hee-Seung; Tuckerman, Mark E.

2007-04-01

Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) density functional theory employing the Becke-Lee-Yang-Parr exchange-correlation functional for the electronic structure. The KS orbitals were expanded in a discrete variable representation basis set, wherein the complete basis set limit can be easily reached and which, therefore, provides complete convergence of ionic forces. In order to minimize possible nonergodic behavior of the simulated water system in a constant energy (NVE) ensemble, a long equilibration run (30ps) preceded a 60ps long production run. The temperature drift during the entire 60ps trajectory was found to be minimal. The diffusion coefficient [0.055Å2/ps] obtained from the present work for 32 D2O molecules is a factor of 4 smaller than the most up to date experimental value, but significantly larger than those of other recent AIMD studies. Adjusting the experimental result so as to match the finite-sized system used in the present study brings the comparison between theory and experiment to within a factor of 3. More importantly, the system is not observed to become "glassy" as has been reported in previous AIMD studies. The computed infrared spectrum is in good agreement with experimental data, especially in the low frequency regime where the translational and librational motions of water are manifested. The long simulation length also made it possible to perform detailed studies of hydrogen bond dynamics. The relaxation dynamics of hydrogen bonds observed in the present AIMD simulation is slower than those of popular force fields, such as the TIP4P potential, but comparable to that of the TIP5P potential.

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.

PubMed

Lee, Hee-Seung; Tuckerman, Mark E

2007-04-28

Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) density functional theory employing the Becke-Lee-Yang-Parr exchange-correlation functional for the electronic structure. The KS orbitals were expanded in a discrete variable representation basis set, wherein the complete basis set limit can be easily reached and which, therefore, provides complete convergence of ionic forces. In order to minimize possible nonergodic behavior of the simulated water system in a constant energy (NVE) ensemble, a long equilibration run (30 ps) preceded a 60 ps long production run. The temperature drift during the entire 60 ps trajectory was found to be minimal. The diffusion coefficient [0.055 A2/ps] obtained from the present work for 32 D2O molecules is a factor of 4 smaller than the most up to date experimental value, but significantly larger than those of other recent AIMD studies. Adjusting the experimental result so as to match the finite-sized system used in the present study brings the comparison between theory and experiment to within a factor of 3. More importantly, the system is not observed to become "glassy" as has been reported in previous AIMD studies. The computed infrared spectrum is in good agreement with experimental data, especially in the low frequency regime where the translational and librational motions of water are manifested. The long simulation length also made it possible to perform detailed studies of hydrogen bond dynamics. The relaxation dynamics of hydrogen bonds observed in the present AIMD simulation is slower than those of popular force fields, such as the TIP4P potential, but comparable to that of the TIP5P potential.

Nonlinear dynamics of nanoscale systems

NASA Astrophysics Data System (ADS)

Hodas, Nathan Oken

This work builds theoretical tools to better understand nanoscale systems, and it ex- plores experimental techniques to probe nanoscale dynamics using nonlinear optical microscopy. In both the theory and experiment, this work harnesses nonlinearity to explore new boundaries in the ongoing attempts to understand the amazing world that is much smaller than we can see. In particular, the first part of this work proves the upper-bounds on the number and quality of oscillations when the sys- tem in question is homogeneously driven and has discrete states, a common way of describing nanoscale motors and chemical systems, although it has application to networked systems in general. The consequences of this limit are explored in the context of chemical clocks and limit cycles. This leads to the analysis of sponta- neous oscillations in GFPmut2, where we postulate that the oscillations must be due to coordinated rearrangement of the beta-barrel. Next, we utilize nonlinear optics to probe the constituent structures of zebrafish muscle. By comparing experimental observations with computational models, we show how second harmonic generation differs from fluorescence for confocal imaging. We use the wavelength dependence of the second harmonic generation conversion efficiency to extract information about the microscopic organization of muscle fibers, using the coherent nature of second ix harmonic generation as an analytical probe. Finally, existing experiments have used a related technique, sum-frequency generation, to directly probe the dynamics of free OH bonds at the water-vapor boundary. Using molecular dynamic simulations of the water surface and by designating surface-sensitive free OH bonds on the water surface, many aspects of the sum-frequency generation measurements were calcu- lated and compared with those inferred from experiment. The method utilizes results available from independent IR and Raman experiments to obtain some of the needed quantities, rather than calculating them ab initio. The results provide insight into the microscopic dynamics at the air-water interface and have useful application in the field of on-water catalysis.

The dynamics of water in hydrated white bread investigated using quasielastic neutron scattering

NASA Astrophysics Data System (ADS)

Sjöström, J.; Kargl, F.; Fernandez-Alonso, F.; Swenson, J.

2007-10-01

The dynamics of water in fresh and in rehydrated white bread is studied using quasielastic neutron scattering (QENS). A diffusion constant for water in fresh bread, without temperature gradients and with the use of a non-destructive technique, is presented here for the first time. The self-diffusion constant for fresh bread is estimated to be Ds = 3.8 × 10-10 m2 s-1 and the result agrees well with previous findings for similar systems. It is also suggested that water exhibits a faster dynamics than previously reported in the literature using equilibration of a hydration-level gradient monitored by vibrational spectroscopy. The temperature dependence of the dynamics of low hydration bread is also investigated for T = 280-350 K. The average relaxation time at constant momentum transfer (Q) shows an Arrhenius behavior in the temperature range investigated.

Regional controls on geomorphology, hydrology, and ecosystem integrity in the Orinoco Delta, Venezuela

USGS Publications Warehouse

Warne, A.G.; Meade, R.H.; White, W.A.; Guevara, E.H.; Gibeaut, J.; Smyth, R.C.; Aslan, A.; Tremblay, T.

2002-01-01

Interacting river discharge, tidal oscillation, and tropical rainfall across the 22,000 km2 Orinoco delta plain support diverse fresh and brackish water ecosystems. To develop environmental baseline information for this largely unpopulated region, we evaluate major coastal plain, shallow marine, and river systems of northeastern South America, which serves to identify principal sources and controls of water and sediment flow into, through, and out of the Orinoco Delta. The regional analysis includes a summary of the geology, hydrodynamics, sediment dynamics, and geomorphic characteristics of the Orinoco drainage basin, river, and delta system. Because the Amazon River is a major source of sediment deposited along the Orinoco coast, we summarize Amazon water and sediment input to the northeastern South American littoral zone. We investigate sediment dynamics and geomorphology of the Guiana coast, where marine processes and Holocene history are similar to the Orinoco coast. Major factors controlling Orinoco Delta water and sediment dynamics include the pronounced annual flood discharge; the uneven distribution of water and sediment discharge across the delta plain; discharge of large volumes of water with low sediment concentrations through the Rio Grande and Araguao distributaries; water and sediment dynamics associated with the Guayana littoral current along the northeastern South American coast; inflow of large volumes of Amazon sediment to the Orinoco coast; development of a fresh water plume seaward of Boca Grande; disruption of the Guayana Current by Trinidad, Boca de Serpientes, and Gulf of Paria; and the constriction at Boca de Serpientes. ?? 2002 Elsevier Science B.V. All rights reserved.

Molecular driving forces behind the tetrahydrofuran–water miscibility gap

DOE PAGES

Smith, Micholas Dean; Mostofian, Barmak; Petridis, Loukas; ...

2016-01-06

The tetrahydrofuran water binary system exhibits an unusual closed-loop miscibility gap (transitions from a miscible regime to an immiscible regime back to another miscible regime as the temperature increases). Here, using all-atom molecular dynamics simulations, we probe the structural and dynamical behavior of the binary system in the temperature regime of this gap at four different mass ratios, and we compare the behavior of bulk water and tetrahydrofuran. The changes in structure and dynamics observed in the simulations indicate that the temperature region associated with the miscibility gap is distinctive. Within the miscibility-gap temperature region, the self diffusion of watermore » is significantly altered and the second virial coefficients (pair interaction strengths) show parabolic-like behavior. Altogether, the results suggest that the gap is the result of differing trends with temperature of minor structural changes, which produces interaction virials with parabolic temperature dependence near the miscibility gap.« less

Estimates of water source contributions in a dynamic urban water supply system inferred via a Bayesian stable isotope mixing model

NASA Astrophysics Data System (ADS)

Jameel, M. Y.; Brewer, S.; Fiorella, R.; Tipple, B. J.; Bowen, G. J.; Terry, S.

2017-12-01

Public water supply systems (PWSS) are complex distribution systems and critical infrastructure, making them vulnerable to physical disruption and contamination. Exploring the susceptibility of PWSS to such perturbations requires detailed knowledge of the supply system structure and operation. Although the physical structure of supply systems (i.e., pipeline connection) is usually well documented for developed cities, the actual flow patterns of water in these systems are typically unknown or estimated based on hydrodynamic models with limited observational validation. Here, we present a novel method for mapping the flow structure of water in a large, complex PWSS, building upon recent work highlighting the potential of stable isotopes of water (SIW) to document water management practices within complex PWSS. We sampled a major water distribution system of the Salt Lake Valley, Utah, measuring SIW of water sources, treatment facilities, and numerous sites within in the supply system. We then developed a hierarchical Bayesian (HB) isotope mixing model to quantify the proportion of water supplied by different sources at sites within the supply system. Known production volumes and spatial distance effects were used to define the prior probabilities for each source; however, we did not include other physical information about the supply system. Our results were in general agreement with those obtained by hydrodynamic models and provide quantitative estimates of contributions of different water sources to a given site along with robust estimates of uncertainty. Secondary properties of the supply system, such as regions of "static" and "dynamic" source (e.g., regions supplied dominantly by one source vs. those experiencing active mixing between multiple sources), can be inferred from the results. The isotope-based HB isotope mixing model offers a new investigative technique for analyzing PWSS and documenting aspects of supply system structure and operation that are otherwise challenging to observe. The method could allow water managers to document spatiotemporal variation in PWSS flow patterns, critical for interrogating the distribution system to inform operation decision making or disaster response, optimize water supply and, monitor and enforce water rights.

Water Plan 2030: A Dynamic Education Model for Teaching Water Management Issues

NASA Astrophysics Data System (ADS)

Rupprecht, C.; Washburne, J.; Lansey, K.; Williams, A.

2006-12-01

Dynamic educational tools to assist teachers and students in recognizing the impacts of water management decisions in a realistic context are not readily available. Water policy issues are often complex and difficult for students trying to make meaningful connections between system components. To fill this need, we have developed a systems modeling-based educational decision support system (DSS) with supplementary materials. This model, called Water Plan 2030, represents a general semi-arid watershed; it allows users to examine water management alternatives by changing input values for various water uses and basin conditions and immediately receive graphical outputs to compare decisions. The main goal of our DSS model is to foster students' abilities to make knowledgeable decisions with regard to water resources issues. There are two reasons we have developed this model for traditional classroom settings. First, the DSS model provides teachers with a mechanism for educating students about inter-related hydrologic concepts, complex systems and facilitates discussion of water resources issues. Second, Water Plan 2030 encourages student discovery of cause/effect relationships in a dynamic, hands-on environment and develops the ability to realize the implications of water management alternatives. The DSS model has been utilized in an undergraduate, non-major science class for 5 course hours, each of the past 4 semesters. Accompanying the PC-based model are supplementary materials to improve the effectiveness of implementation by emphasizing important concepts and guiding learners through the model components. These materials include in-class tutorials, introductory questions, role-playing activities and homework extensions that have been revised after each user session, based on student and instructor feedback. Most recently, we have developed individual lessons that teach specific model functions and concepts. These modules provide teachers the flexibility to adapt the model to meet numerous teaching goals. Evaluation results indicate that students improved their understanding of fundamental concepts and system interactions and showed the most improvement in questions related to water use by sector and sustainability issues. Model modifications have also improved student feedback of the model effectiveness and user- friendliness. Positive results from this project have created the demand for a web-based version, which will be online in late 2006.

Quasielastic neutron scattering with in situ humidity control: Water dynamics in uranyl fluoride

DOE PAGES

Miskowiec, A.; Kirkegaard, M. C.; Herwig, K. W.; ...

2016-03-04

The authors confirm that water vapor pressure is the driving thermodynamic force for the conversion of the anhydrous structure to [(UO 2F 2)(H 2O)] 7 ∙ (H 2O) 4, and they demonstrate the feasibility of extending this approach to aqueous forms of UO 2F 2+ xH 2O. This method has general applicability to systems in which water content itself is a driving variable for structural or dynamical phase transitions.

An urban observatory for quantifying phosphorus and suspended solid loads in combined natural and stormwater conveyances.

PubMed

Melcher, Anthony A; Horsburgh, Jeffery S

2017-06-01

Water quality in urban streams and stormwater systems is highly dynamic, both spatially and temporally, and can change drastically during storm events. Infrequent grab samples commonly collected for estimating pollutant loadings are insufficient to characterize water quality in many urban water systems. In situ water quality measurements are being used as surrogates for continuous pollutant load estimates; however, relatively few studies have tested the validity of surrogate indicators in urban stormwater conveyances. In this paper, we describe an observatory aimed at demonstrating the infrastructure required for surrogate monitoring in urban water systems and for capturing the dynamic behavior of stormwater-driven pollutant loads. We describe the instrumentation of multiple, autonomous water quality and quantity monitoring sites within an urban observatory. We also describe smart and adaptive sampling procedures implemented to improve data collection for developing surrogate relationships and for capturing the temporal and spatial variability of pollutant loading events in urban watersheds. Results show that the observatory is able to capture short-duration storm events within multiple catchments and, through inter-site communication, sampling efforts can be synchronized across multiple monitoring sites.

Compounding effects of fluid confinement and surface strain on the wet–dry transition, thermodynamic response, and dynamics of water–graphene systems

DOE PAGES

Chialvo, Ariel A.; Vlcek, Lukas; Cummings, Peter T.

2014-10-17

We studied the link between the water-mediated (tensile or compressive) strain-driven hydration free energy changes in the association process involving finite-size graphene surfaces, the resulting water-graphene interfacial behavior, and the combined effect of surface strain and fluid confinement on the thermodynamic response functions and the dynamics of water. In this study, we found that either small surface corrugation (compressive strain) or surface stretching (tensile strain) is able to enhance significantly the water-graphene hydrophobicity relative to that of the unstrained surface, an effect that exacerbates the confinement impact on the isothermal compressibility and isobaric thermal expansivity of confined water, as wellmore » as on the slowing down of its dynamics that gives rise to anomalous diffusivity.« less

Multiscale molecular dynamics/hydrodynamics implementation of two dimensional "Mercedes Benz" water model

NASA Astrophysics Data System (ADS)

Scukins, A.; Nerukh, D.; Pavlov, E.; Karabasov, S.; Markesteijn, A.

2015-09-01

A multiscale Molecular Dynamics/Hydrodynamics implementation of the 2D Mercedes Benz (MB or BN2D) [1] water model is developed and investigated. The concept and the governing equations of multiscale coupling together with the results of the two-way coupling implementation are reported. The sensitivity of the multiscale model for obtaining macroscopic and microscopic parameters of the system, such as macroscopic density and velocity fluctuations, radial distribution and velocity autocorrelation functions of MB particles, is evaluated. Critical issues for extending the current model to large systems are discussed.

Impact of Seasonal Variability in Water, Plant and Soil Nutrient Dynamics in Agroecosystems

NASA Astrophysics Data System (ADS)

Pelak, N. F., III; Revelli, R.; Porporato, A. M.

2017-12-01

Agroecosystems cover a significant fraction of the Earth's surface, making their water and nutrient cycles a major component of global cycles across spatial and temporal scales. Most agroecosystems experience seasonality via variations in precipitation, temperature, and radiation, in addition to human activities which also occur seasonally, such as fertilization, irrigation, and harvesting. These seasonal drivers interact with the system in complex ways which are often poorly characterized. Crop models, which are widely used for research, decision support, and prediction of crop yields, are among the best tools available to analyze these systems. Though normally constructed as a set of dynamical equations forced by hydroclimatic variability, they are not often analyzed using dynamical systems theory and methods from stochastic ecohydrology. With the goal of developing this viewpoint and thus elucidating the roles of key feedbacks and forcings on system stability and on optimal fertilization and irrigation strategies, we develop a minimal dynamical system which contains the key components of a crop model, coupled to a carbon and nitrogen cycling model, driven by seasonal fluctuations in water and nutrient availability, temperature, and radiation. External drivers include seasonally varying climatic conditions and random rainfall forcing, irrigation and fertilization as well as harvesting. The model is used to analyze the magnitudes and interactions of the effects of seasonality on carbon and nutrient cycles, crop productivity, nutrient export of agroecosystems, and optimal management strategies with reference to productivity, sustainability and profitability. The impact of likely future climate scenarios on these systems is also discussed.

Organosolv-Water Cosolvent Phase Separation on Cellulose and its Influence on the Physical Deconstruction of Cellulose: A Molecular Dynamics Analysis.

PubMed

Smith, Micholas Dean; Cheng, Xiaolin; Petridis, Loukas; Mostofian, Barmak; Smith, Jeremy C

2017-11-03

Deconstruction of cellulose is crucial for the chemical conversion of lignocellulose into fuel/bioproduct precursors. Recently, a water-organosolv cosolvent system (THF-water) has been shown to both phase-separate on cellulose surfaces and partially deconstruct Avicel  (cellulose) in the absence of acid. Here we employ molecular dynamics simulations to determine whether other common water-organosolv cosolvent systems (acetone, ethanol, and γ-valerolactone) exhibit phase separation at cellulose surface and whether this alters a purely physical cellulose dissociation pathway. Despite finding varied degrees of phase-separation of organosolv on cellulose surfaces, physical dissociation is not enhanced. Interestingly, however, the total amount the median water-cellulose contact lifetimes increases for the cosolvent systems in the order of THF > acetone > ethanol > γ-valerolactone. Together our results indicate two points: a purely physical process for deconstruction of cellulose is unlikely for these cosolvents, and in THF-water, unlike γ-valerolactone- (and some concentrations of acetone and ethanol) water cosolvents, a significant fraction of surface water is slowed. This slowing may be of importance in enhancing chemical deconstruction of cellulose, as it permits an increase in potential THF-water-cellulose reactions, even while the amount of water near cellulose is decreased.

Organosolv-Water Cosolvent Phase Separation on Cellulose and its Influence on the Physical Deconstruction of Cellulose: A Molecular Dynamics Analysis

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

Smith, Micholas Dean; Cheng, Xiaolin; Petridis, Loukas

Deconstruction of cellulose is crucial for the chemical conversion of lignocellulose into fuel/bioproduct precursors. Recently, a water-organosolv cosolvent system (THF-water) has been shown to both phase-separate on cellulose surfaces and partially deconstruct Avicel (cellulose) in the absence of acid. Here we employ molecular dynamics simulations to determine whether other common water-organosolv cosolvent systems (acetone, ethanol, and γ-valerolactone) exhibit phase separation at cellulose surface and whether this alters a purely physical cellulose dissociation pathway. Despite finding varied degrees of phase-separation of organosolv on cellulose surfaces, physical dissociation is not enhanced. Interestingly, however, the total amount the median water-cellulose contact lifetimes increasesmore » for the cosolvent systems in the order of THF > acetone > ethanol > γ-valerolactone. Together our results indicate two points: a purely physical process for deconstruction of cellulose is unlikely for these cosolvents, and in THF-water, unlike γ-valerolactone- (and some concentrations of acetone and ethanol) water cosolvents, a significant fraction of surface water is slowed. As a result, this slowing may be of importance in enhancing chemical deconstruction of cellulose, as it permits an increase in potential THF-water-cellulose reactions, even while the amount of water near cellulose is decreased.« less

Organosolv-Water Cosolvent Phase Separation on Cellulose and its Influence on the Physical Deconstruction of Cellulose: A Molecular Dynamics Analysis

DOE PAGES

Smith, Micholas Dean; Cheng, Xiaolin; Petridis, Loukas; ...

2017-11-03

Deconstruction of cellulose is crucial for the chemical conversion of lignocellulose into fuel/bioproduct precursors. Recently, a water-organosolv cosolvent system (THF-water) has been shown to both phase-separate on cellulose surfaces and partially deconstruct Avicel (cellulose) in the absence of acid. Here we employ molecular dynamics simulations to determine whether other common water-organosolv cosolvent systems (acetone, ethanol, and γ-valerolactone) exhibit phase separation at cellulose surface and whether this alters a purely physical cellulose dissociation pathway. Despite finding varied degrees of phase-separation of organosolv on cellulose surfaces, physical dissociation is not enhanced. Interestingly, however, the total amount the median water-cellulose contact lifetimes increasesmore » for the cosolvent systems in the order of THF > acetone > ethanol > γ-valerolactone. Together our results indicate two points: a purely physical process for deconstruction of cellulose is unlikely for these cosolvents, and in THF-water, unlike γ-valerolactone- (and some concentrations of acetone and ethanol) water cosolvents, a significant fraction of surface water is slowed. As a result, this slowing may be of importance in enhancing chemical deconstruction of cellulose, as it permits an increase in potential THF-water-cellulose reactions, even while the amount of water near cellulose is decreased.« less

Computational solvation dynamics of oxyquinolinium betaine linked to trehalose.

PubMed

Heid, Esther; Schröder, Christian

2016-10-28

Studying the changed water dynamics in the hydration layers of biomolecules is an important step towards fuller understanding of their function and mechanisms, but has shown to be quite difficult. The measurement of the time-dependent Stokes shift of a chromophore attached to the biomolecule is a promising method to achieve this goal, as published in Sajadi et al. [J. Phys. Chem. Lett., 5, 1845 (2014).] where trehalose was used as biomolecule, 1-methyl-6-oxyquinolinium betaine as chromophore, and water as solvent. An overall retardation of solvent molecules is then obtained by comparison of the linked system to the same system without trehalose, but contributions from different subgroups of solvent molecules, for example, molecules close to or far from trehalose, are unknown. The difficulty arising from these unknown contributions of retarded and possibly unretarded solvent molecules is overcome in this work by conducting computer simulations on this system and decomposing the overall signal into the contributions from various molecules at different locations. We performed non-equilibrium molecular dynamics simulation using a polarizable water model and a non-polarizable solute model and could reproduce the experimental time-dependent Stokes shift accurately for the linked trehalose-oxyquinolinium and the pure oxyquinolinium over a wide temperature range, indicating the correctness of our employed models. Decomposition of the shift into contributions from different solvent subgroups showed that the amplitude of the measured shift is made up only half by the desired retarded solvent molecules in the hydration layer, but to another half by unretarded bulk water, so that measured relaxation times of the overall Stokes shift are only a lower boundary for the true relaxation times in the hydration layer of trehalose. As a side effect, the results on the effect of trehalose on solvation dynamics contribute to the long standing debate on the range of influence of trehalose on water dynamics, the number of retarded solvent molecules, and the observed retardation factor when compared to bulk water.

Computational solvation dynamics of oxyquinolinium betaine linked to trehalose

NASA Astrophysics Data System (ADS)

Heid, Esther; Schröder, Christian

2016-10-01

Studying the changed water dynamics in the hydration layers of biomolecules is an important step towards fuller understanding of their function and mechanisms, but has shown to be quite difficult. The measurement of the time-dependent Stokes shift of a chromophore attached to the biomolecule is a promising method to achieve this goal, as published in Sajadi et al. [J. Phys. Chem. Lett., 5, 1845 (2014).] where trehalose was used as biomolecule, 1-methyl-6-oxyquinolinium betaine as chromophore, and water as solvent. An overall retardation of solvent molecules is then obtained by comparison of the linked system to the same system without trehalose, but contributions from different subgroups of solvent molecules, for example, molecules close to or far from trehalose, are unknown. The difficulty arising from these unknown contributions of retarded and possibly unretarded solvent molecules is overcome in this work by conducting computer simulations on this system and decomposing the overall signal into the contributions from various molecules at different locations. We performed non-equilibrium molecular dynamics simulation using a polarizable water model and a non-polarizable solute model and could reproduce the experimental time-dependent Stokes shift accurately for the linked trehalose-oxyquinolinium and the pure oxyquinolinium over a wide temperature range, indicating the correctness of our employed models. Decomposition of the shift into contributions from different solvent subgroups showed that the amplitude of the measured shift is made up only half by the desired retarded solvent molecules in the hydration layer, but to another half by unretarded bulk water, so that measured relaxation times of the overall Stokes shift are only a lower boundary for the true relaxation times in the hydration layer of trehalose. As a side effect, the results on the effect of trehalose on solvation dynamics contribute to the long standing debate on the range of influence of trehalose on water dynamics, the number of retarded solvent molecules, and the observed retardation factor when compared to bulk water.

A decision support tool for sustainable planning of urban water systems: presenting the Dynamic Urban Water Simulation Model.

PubMed

Willuweit, Lars; O'Sullivan, John J

2013-12-15

Population growth, urbanisation and climate change represent significant pressures on urban water resources, requiring water managers to consider a wider array of management options that account for economic, social and environmental factors. The Dynamic Urban Water Simulation Model (DUWSiM) developed in this study links urban water balance concepts with the land use dynamics model MOLAND and the climate model LARS-WG, providing a platform for long term planning of urban water supply and water demand by analysing the effects of urbanisation scenarios and climatic changes on the urban water cycle. Based on potential urbanisation scenarios and their effects on a city's water cycle, DUWSiM provides the functionality for assessing the feasibility of centralised and decentralised water supply and water demand management options based on forecasted water demand, stormwater and wastewater generation, whole life cost and energy and potential for water recycling. DUWSiM has been tested using data from Dublin, the capital of Ireland, and it has been shown that the model is able to satisfactorily predict water demand and stormwater runoff. Copyright © 2013 Elsevier Ltd. All rights reserved.

Resilience of the Nexus of Competitive Water Consumption between Human Society and Environment Development: Regime Shifts and Early Warning Signals

NASA Astrophysics Data System (ADS)

Li, Z.; Liu, P.; Feng, M.; Zhang, J.

2017-12-01

Based on the modeling of the water supply, power generation and environment (WPE) nexus by Feng et al. (2016), a refined theoretical model of competitive water consumption between human society and environment has been presented in this study, examining the role of technology advancement and social environmental awareness growth-induced pollution mitigation to the environment as a mechanism for the establishment and maintenance of the coexistence of both higher social water consumption and improved environment condition. By coupling environmental and social dynamics, both of which are represented by water consumption quantity, this study shows the possibility of sustainable situation of the social-environmental system when the benefit of technology offsets the side effect (pollution) of social development to the environment. Additionally, regime shifts could be triggered by gradually increased pollution rate, climate change-induced natural resources reduction and breakdown of the social environmental awareness. Therefore, in order to foresee the pending abrupt regime shifts of the system, early warning signals, including increasing variance and autocorrelation, have been examined when the system is undergoing stochastic disturbance. ADDIN EN.REFLIST Feng, M. et al., 2016. Modeling the nexus across water supply, power generation and environment systems using the system dynamics approach: Hehuang Region, China. J. Hydrol., 543: 344-359.

The effect of plant water storage on water fluxes within the coupled soil-plant system.

PubMed

Huang, Cheng-Wei; Domec, Jean-Christophe; Ward, Eric J; Duman, Tomer; Manoli, Gabriele; Parolari, Anthony J; Katul, Gabriel G

2017-02-01

In addition to buffering plants from water stress during severe droughts, plant water storage (PWS) alters many features of the spatio-temporal dynamics of water movement in the soil-plant system. How PWS impacts water dynamics and drought resilience is explored using a multi-layer porous media model. The model numerically resolves soil-plant hydrodynamics by coupling them to leaf-level gas exchange and soil-root interfacial layers. Novel features of the model are the considerations of a coordinated relationship between stomatal aperture variation and whole-system hydraulics and of the effects of PWS and nocturnal transpiration (Fe,night) on hydraulic redistribution (HR) in the soil. The model results suggest that daytime PWS usage and Fe,night generate a residual water potential gradient (Δψp,night) along the plant vascular system overnight. This Δψp,night represents a non-negligible competing sink strength that diminishes the significance of HR. Considering the co-occurrence of PWS usage and HR during a single extended dry-down, a wide range of plant attributes and environmental/soil conditions selected to enhance or suppress plant drought resilience is discussed. When compared with HR, model calculations suggest that increased root water influx into plant conducting-tissues overnight maintains a more favorable water status at the leaf, thereby delaying the onset of drought stress. © 2016 The Authors. New Phytologist © 2016 New Phytologist Trust.

Ecohydrology of a Tropical Landscape: Hydrological Regimes and Implications for Water Resources and Ecological Dynamics in the Talgua Watershed, Honduras

NASA Astrophysics Data System (ADS)

Reyes, W. M.; Jass, T. L.; Emanuel, R. E.

2016-12-01

The tropics play a central role in regulating Earth's environmental systems, not only cycling more water than any other region in the world but also influencing global biogeochemical and energy balances. Increasing and widespread deforestation, climate change, and other disturbances are rapidly altering Earth system processes in the tropics, yet our understanding of these processes and their implications is limited for certain locations. Honduras, located within the Mesoamerican region, is one such location. A combination of rapid land use change (including deforestation at 3% y-1), hurricanes, droughts, poor access to drinking water, and poverty place Honduras among the most environmentally vulnerable countries in the world. However, these factors also create an ideal scenario for understanding complex human-environment interactions and their effects on tropical eco-hydrological systems. To this end, we collected and analyzed hydrological and meteorological data from the upper Talgua River, a forested, montane catchment in the headwaters of Honduras' Patuca River, during 2015 and 2016. We characterized the water balance and basic water quality relationships for the Talgua River, an important accomplishment for such a data-sparse region. We place our results in the context of coupled human-water dynamics in this region of Mesoamerica and discuss implications for water resources and other environmental services. Our analyses, embedded research infrastructure, and long-term partnerships with local institutions help provide valuable insights that narrow the existing knowledge gap in tropical ecohydrology and related socio-environmental dynamics. Our work also helps local communities and governments plan and make well-informed decisions about water and related resources.

Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals

DOE PAGES

McDaniel, Jesse G.; Yethiraj, Arun

2016-03-04

The diffusion of protons in self-assembled systems is potentially important for the design of efficient proton exchange membranes. In this work, we study proton dynamics in a low-water content, lamellar phase of an sodium-carboxylate gemini surfactant/water system using computer simulations. The hopping of protons via the Grotthuss mechanism is explicity allowed through the multi-state empirical valence bond (MS-EVB) method. We find that the hydronium ion is trapped on the hydrophobic side of the surfactant-water interface, and proton diffusion then proceeds by hopping between surface sites. The importance of hydrophobic traps is surprising, because one would expect the hydronium ions tomore » be trapped at the charged head-groups. Finally, the physics illustrated in this system should be relevant to the proton dynamics in other amphiphilic membrane systems, whenever there exists exposed hydrophobic surface regions.« less

Dynamic and programmable self-assembly of micro-rafts at the air-water interface

PubMed Central

Wang, Wendong; Giltinan, Joshua; Zakharchenko, Svetlana; Sitti, Metin

2017-01-01

Dynamic self-assembled material systems constantly consume energy to maintain their spatiotemporal structures and functions. Programmable self-assembly translates information from individual parts to the collective whole. Combining dynamic and programmable self-assembly in a single platform opens up the possibilities to investigate both types of self-assembly simultaneously and to explore their synergy. This task is challenging because of the difficulty in finding suitable interactions that are both dissipative and programmable. We present a dynamic and programmable self-assembling material system consisting of spinning at the air-water interface circular magnetic micro-rafts of radius 50 μm and with cosinusoidal edge-height profiles. The cosinusoidal edge-height profiles not only create a net dissipative capillary repulsion that is sustained by continuous torque input but also enable directional assembly of micro-rafts. We uncover the layered arrangement of micro-rafts in the patterns formed by dynamic self-assembly and offer mechanistic insights through a physical model and geometric analysis. Furthermore, we demonstrate programmable self-assembly and show that a 4-fold rotational symmetry encoded in individual micro-rafts translates into 90° bending angles and square-based tiling in the assembled structures of micro-rafts. We anticipate that our dynamic and programmable material system will serve as a model system for studying nonequilibrium dynamics and statistical mechanics in the future. PMID:28560332

Dynamic and programmable self-assembly of micro-rafts at the air-water interface.

PubMed

Wang, Wendong; Giltinan, Joshua; Zakharchenko, Svetlana; Sitti, Metin

2017-05-01

Dynamic self-assembled material systems constantly consume energy to maintain their spatiotemporal structures and functions. Programmable self-assembly translates information from individual parts to the collective whole. Combining dynamic and programmable self-assembly in a single platform opens up the possibilities to investigate both types of self-assembly simultaneously and to explore their synergy. This task is challenging because of the difficulty in finding suitable interactions that are both dissipative and programmable. We present a dynamic and programmable self-assembling material system consisting of spinning at the air-water interface circular magnetic micro-rafts of radius 50 μm and with cosinusoidal edge-height profiles. The cosinusoidal edge-height profiles not only create a net dissipative capillary repulsion that is sustained by continuous torque input but also enable directional assembly of micro-rafts. We uncover the layered arrangement of micro-rafts in the patterns formed by dynamic self-assembly and offer mechanistic insights through a physical model and geometric analysis. Furthermore, we demonstrate programmable self-assembly and show that a 4-fold rotational symmetry encoded in individual micro-rafts translates into 90° bending angles and square-based tiling in the assembled structures of micro-rafts. We anticipate that our dynamic and programmable material system will serve as a model system for studying nonequilibrium dynamics and statistical mechanics in the future.

Identifying and Modeling Dynamic Preference Evolution in Multipurpose Water Resources Systems

NASA Astrophysics Data System (ADS)

Mason, E.; Giuliani, M.; Castelletti, A.; Amigoni, F.

2018-04-01

Multipurpose water systems are usually operated on a tradeoff of conflicting operating objectives. Under steady state climatic and socioeconomic conditions, such tradeoff is supposed to represent a fair and/or efficient preference. Extreme variability in external forcing might affect water operators' risk aversion and force a change in her/his preference. Properly accounting for these shifts is key to any rigorous retrospective assessment of the operator's behaviors, and to build descriptive models for projecting the future system evolution. In this study, we explore how the selection of different preferences is linked to variations in the external forcing. We argue that preference selection evolves according to recent, extreme variations in system performance: underperforming in one of the objectives pushes the preference toward the harmed objective. To test this assumption, we developed a rational procedure to simulate the operator's preference selection. We map this selection onto a multilateral negotiation, where multiple virtual agents independently optimize different objectives. The agents periodically negotiate a compromise policy for the operation of the system. Agents' attitudes in each negotiation step are determined by the recent system performance measured by the specific objective they maximize. We then propose a numerical model of preference dynamics that implements a concept from cognitive psychology, the availability bias. We test our modeling framework on a synthetic lake operated for flood control and water supply. Results show that our model successfully captures the operator's preference selection and dynamic evolution driven by extreme wet and dry situations.

Designing a dynamic data driven application system for estimating real-time load of dissolved organic carbon in a river

Treesearch

Ying Ouyang

2012-01-01

Understanding the dynamics of naturally occurring dissolved organic carbon (DOC) in a river is central to estimating surface water quality, aquatic carbon cycling, and global climate change. Currently, determination of the DOC in surface water is primarily accomplished by manually collecting samples for laboratory analysis, which requires at least 24 h. In other words...

Spatio-Temporal Dynamics of Maize Yield Water Constraints under Climate Change in Spain

PubMed Central

Ferrero, Rosana; Lima, Mauricio; Gonzalez-Andujar, Jose Luis

2014-01-01

Many studies have analyzed the impact of climate change on crop productivity, but comparing the performance of water management systems has rarely been explored. Because water supply and crop demand in agro-systems may be affected by global climate change in shaping the spatial patterns of agricultural production, we should evaluate how and where irrigation practices are effective in mitigating climate change effects. Here we have constructed simple, general models, based on biological mechanisms and a theoretical framework, which could be useful in explaining and predicting crop productivity dynamics. We have studied maize in irrigated and rain-fed systems at a provincial scale, from 1996 to 2009 in Spain, one of the most prominent “hot-spots” in future climate change projections. Our new approach allowed us to: (1) evaluate new structural properties such as the stability of crop yield dynamics, (2) detect nonlinear responses to climate change (thresholds and discontinuities), challenging the usual linear way of thinking, and (3) examine spatial patterns of yield losses due to water constraints and identify clusters of provinces that have been negatively affected by warming. We have reduced the uncertainty associated with climate change impacts on maize productivity by improving the understanding of the relative contributions of individual factors and providing a better spatial comprehension of the key processes. We have identified water stress and water management systems as being key causes of the yield gap, and detected vulnerable regions where efforts in research and policy should be prioritized in order to increase maize productivity. PMID:24878747

Spatio-temporal dynamics of maize yield water constraints under climate change in Spain.

PubMed

Ferrero, Rosana; Lima, Mauricio; Gonzalez-Andujar, Jose Luis

2014-01-01

Many studies have analyzed the impact of climate change on crop productivity, but comparing the performance of water management systems has rarely been explored. Because water supply and crop demand in agro-systems may be affected by global climate change in shaping the spatial patterns of agricultural production, we should evaluate how and where irrigation practices are effective in mitigating climate change effects. Here we have constructed simple, general models, based on biological mechanisms and a theoretical framework, which could be useful in explaining and predicting crop productivity dynamics. We have studied maize in irrigated and rain-fed systems at a provincial scale, from 1996 to 2009 in Spain, one of the most prominent "hot-spots" in future climate change projections. Our new approach allowed us to: (1) evaluate new structural properties such as the stability of crop yield dynamics, (2) detect nonlinear responses to climate change (thresholds and discontinuities), challenging the usual linear way of thinking, and (3) examine spatial patterns of yield losses due to water constraints and identify clusters of provinces that have been negatively affected by warming. We have reduced the uncertainty associated with climate change impacts on maize productivity by improving the understanding of the relative contributions of individual factors and providing a better spatial comprehension of the key processes. We have identified water stress and water management systems as being key causes of the yield gap, and detected vulnerable regions where efforts in research and policy should be prioritized in order to increase maize productivity.

Structure and lifetimes in ionic liquids and their mixtures.

PubMed

Gehrke, Sascha; von Domaros, Michael; Clark, Ryan; Hollóczki, Oldamur; Brehm, Martin; Welton, Tom; Luzar, Alenka; Kirchner, Barbara

2018-01-01

With the aid of molecular dynamics simulations, we study the structure and dynamics of different ionic liquid systems, with focus on hydrogen bond, ion pair and ion cage formation. To do so, we report radial distribution functions, their number integrals, and various time-correlation functions, from which we extract well-defined lifetimes by means of the reactive flux formalism. We explore the influence of polarizable force fields vs. non-polarizable ones with downscaled charges (±0.8) for the example of 1-butyl-3-methylimidazolium bromide. Furthermore, we use 1-butyl-3-methylimidazolium trifluoromethanesulfonate to investigate the impact of temperature and mixing with water as well as with the chloride ionic liquid. Smaller coordination numbers, larger distances, and tremendously accelerated dynamics are observed when the polarizable force field is applied. The same trends are found with increasing temperature. Adding water decreases the ion-ion coordination numbers whereas the water-ion and water-water coordination is enhanced. A domain analysis reveals that the nonpolar parts of the ions are dispersed and when more water is added the water clusters increase in size. The dynamics accelerate in general upon addition of water. In the ionic liquid mixture, the coordination number around the cation changes between the two anions, but the number integrals of the cation around the anions remain constant and the dynamics slow down with increasing content of the chloride ionic liquid.

Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Futera, Zdenek; English, Niall J.

2017-07-01

The response of water to externally applied electric fields is of central relevance in the modern world, where many extraneous electric fields are ubiquitous. Historically, the application of external fields in non-equilibrium molecular dynamics has been restricted, by and large, to relatively inexpensive, more or less sophisticated, empirical models. Here, we report long-time non-equilibrium ab initio molecular dynamics in both static and oscillating (time-dependent) external electric fields, therefore opening up a new vista in rigorous studies of electric-field effects on dynamical systems with the full arsenal of electronic-structure methods. In so doing, we apply this to liquid water with state-of-the-art non-local treatment of dispersion, and we compute a range of field effects on structural and dynamical properties, such as diffusivities and hydrogen-bond kinetics.

Triple Value System Dynamics Modeling to Help Stakeholders Engage with Food-Energy-Water Problems

EPA Science Inventory

Triple Value (3V) Community scoping projects and Triple Value Simulation (3VS) models help decision makers and stakeholders apply systems-analysis methodology to complex problems related to food production, water quality, and energy use. 3VS models are decision support tools that...

A vital link: water and vegetation in the Anthropocene

NASA Astrophysics Data System (ADS)

Gerten, D.

2013-04-01

This paper argues that the interplay of water, carbon and vegetation dynamics is fundamental to some global trends in the current and conceivable future Anthropocene. Supported by simulations with a process-based biosphere model and a literature review, it demonstrates that the connectivity of freshwater and vegetation dynamics is vital for water security, food security and (terrestrial) ecosystem integrity alike. The water limitation of net primary production of both natural and agricultural plants - already pronounced in many regions - is shown to increase in many places under projected climate change, though this development is partially offset by water-saving direct CO2 effects. Natural vegetation can to some degree adapt dynamically to higher water limitation, but agricultural crops require some form of active management to overcome it - among them irrigation, soil conservation and expansion into still uncultivated areas. While crucial to secure food production for a growing world population, such human interventions in water-vegetation systems have, as also shown, repercussions to the water cycle. Indeed, land use changes have been shown to be the second-most important influence on the terrestrial water balance in recent times. Furthermore, climate change regionally increases irrigation demand and decreases freshwater availability, impeding on rainfed and irrigated food production (if not CO2 effects counterbalance this impact - which is unlikely at least in poorly managed systems). Drawing from these exemplary investigations, some research perspectives on how to further improve our quantitative knowledge of human-water-vegetation interactions in the Anthropocene are outlined.

Toward A Science of Sustainable Water Management

NASA Astrophysics Data System (ADS)

Brown, C.

2016-12-01

Societal need for improved water management and concerns for the long-term sustainability of water resources systems are prominent around the world. The continued susceptibility of society to the harmful effects of hydrologic variability, pervasive concerns related to climate change and the emergent awareness of devastating effects of current practice on aquatic ecosystems all illustrate our limited understanding of how water ought to be managed in a dynamic world. The related challenges of resolving the competition for freshwater among competing uses (so called "nexus" issues) and adapting water resources systems to climate change are prominent examples of the of sustainable water management challenges. In addition, largely untested concepts such as "integrated water resources management" have surfaced as Sustainable Development Goals. In this presentation, we argue that for research to improve water management, and for practice to inspire better research, a new focus is required, one that bridges disciplinary barriers between the water resources research focus on infrastructure planning and management, and the role of human actors, and geophysical sciences community focus on physical processes in the absence of dynamical human response. Examples drawn from climate change adaptation for water resource systems and groundwater management policy provide evidence of initial progress towards a science of sustainable water management that links improved physical understanding of the hydrological cycle with the socioeconomic and ecological understanding of water and societal interactions.

Rationalizing the selection of oral lipid based drug delivery systems by an in vitro dynamic lipolysis model for improved oral bioavailability of poorly water soluble drugs.

PubMed

Dahan, Arik; Hoffman, Amnon

2008-07-02

As a consequence of modern drug discovery techniques, there has been a consistent increase in the number of new pharmacologically active lipophilic compounds that are poorly water soluble. A great challenge facing the pharmaceutical scientist is making these molecules into orally administered medications with sufficient bioavailability. One of the most popular approaches to improve the oral bioavailability of these molecules is the utilization of a lipid based drug delivery system. Unfortunately, current development strategies in the area of lipid based delivery systems are mostly empirical. Hence, there is a need for a simplified in vitro method to guide the selection of a suitable lipidic vehicle composition and to rationalize the delivery system design. To address this need, a dynamic in vitro lipolysis model, which provides a very good simulation of the in vivo lipid digestion process, has been developed over the past few years. This model has been extensively used for in vitro assessment of different lipid based delivery systems, leading to enhanced understanding of the suitability of different lipids and surfactants as a delivery system for a given poorly water soluble drug candidate. A key goal in the development of the dynamic in vitro lipolysis model has been correlating the in vitro data of various drug-lipidic delivery system combinations to the resultant in vivo drug profile. In this paper, we discuss and review the need for this model, its underlying theory, practice and limitations, and the available data accumulated in the literature. Overall, the dynamic in vitro lipolysis model seems to provide highly useful initial guidelines in the development process of oral lipid based drug delivery systems for poorly water soluble drugs, and it predicts phenomena that occur in the pre-enterocyte stages of the intestinal absorption cascade.

Experimental and Numerical Analysis of the Cooling Performance of Water Spraying Systems during a Fire

PubMed Central

Chen, YaoHan; Su, ChungHwei; Tseng, JoMing; Li, WunJie

2015-01-01

The water spray systems are effective protection systems in the confined or unconfined spaces to avoid the damage to building structures since the high temperature when fires occur. NFPA 15 and 502 have suggested respectively that the factories or vehicle tunnels install water spray systems to protect the machinery and structures. This study discussed the cooling effect of water spray systems in experimental and numerical analyses. The actual combustion of woods were compared with the numerical simulations. The results showed that although the flame continued, the cooling effects by water spraying process within 120 seconds were obvious. The results also indicated that the simulation results of the fifth version Fire Dynamics Simulator (FDS) overestimated the space temperature before water spraying in the case of the same water spray system. PMID:25723519

Including policy and management in socio-hydrology models: initial conceptualizations

NASA Astrophysics Data System (ADS)

Hermans, Leon; Korbee, Dorien

2017-04-01

Socio-hydrology studies the interactions in coupled human-water systems. So far, the use of dynamic models that capture the direct feedback between societal and hydrological systems has been dominant. What has not yet been included with any particular emphasis, is the policy or management layer, which is a central element in for instance integrated water resources management (IWRM) or adaptive delta management (ADM). Studying the direct interactions between human-water systems generates knowledges that eventually helps influence these interactions in ways that may ensure better outcomes - for society and for the health and sustainability of water systems. This influence sometimes occurs through spontaneous emergence, uncoordinated by societal agents - private sector, citizens, consumers, water users. However, the term 'management' in IWRM and ADM also implies an additional coordinated attempt through various public actors. This contribution is a call to include the policy and management dimension more prominently into the research focus of the socio-hydrology field, and offers first conceptual variables that should be considered in attempts to include this policy or management layer in socio-hydrology models. This is done by drawing on existing frameworks to study policy processes throughout both planning and implementation phases. These include frameworks such as the advocacy coalition framework, collective learning and policy arrangements, which all emphasis longer-term dynamics and feedbacks between actor coalitions in strategic planning and implementation processes. A case about longter-term dynamics in the management of the Haringvliet in the Netherlands is used to illustrate the paper.

Dynamics of exoplanetary systems, links to their habitability

NASA Astrophysics Data System (ADS)

Bolmont, E.; Raymond, S. N.; Selsis, F.

2014-12-01

Our knowledge of planets' orbital dynamics, which was based on Solar System studies, has been challenged by the diversity of exoplanetary systems. Around cool and ultra cool dwarfs, the influence of tides on the orbital and spin evolution of planets can strongly affect their climate and their capacity to host surface liquid water. We illustrate the role of tides and dynamics with the extreme case of planets orbiting around brown dwarfs. In multiple planet systems, the eccentricity is excited by planet-planet interactions. Planets are therefore heated up from the inside by the tidally-induced friction. This process can heat a habitable zone planet to such a level that surface liquid water cannot exist. We also talk about the newly discovered potentially habitable Earth-sized planet Kepler-186f. Given the poorly estimated age of the system, the planet could still be evolving towards synchronization and have a high obliquity or be pseudo-synchronized with a zero obliquity. These two configurations would have a different effect on the climate of this planet.

Surface water and groundwater interactions in coastal wetlands

NASA Astrophysics Data System (ADS)

Li, Ling; Xin, Pei; Shen, Chengji

2014-05-01

Salt marshes are an important wetland system in the upper intertidal zone, interfacing the land and coastal water. Dominated by salt-tolerant plants, these wetlands provide essential eco-environmental services for maintaining coastal biodiversity. They also act as sediment traps and help stabilize the coastline. While they play an active role in moderating greenhouse gas emissions, these wetlands have become increasingly vulnerable to the impact of global climate change. Salt marshes are a complex hydrological system characterized by strong, dynamic interactions between surface water and groundwater, which underpin the wetland's eco-functionality. Bordered with coastal water, the marsh system undergoes cycles of inundation and exposure driven by the tide. This leads to dynamic, complex pore-water flow and solute transport in the marsh soil. Pore-water circulations occur at different spatial and temporal scales with strong link to the marsh topography. These circulations control solute transport between the marsh soil and the tidal creek, and ultimately affect the overall nutrient exchange between the marsh and coastal water. The pore-water flows also dictate the soil aeration conditions, which in turn affect marsh plant growth. This talk presents results and findings from recent numerical and experimental studies, focusing on the pore-water flow behaviour in the marsh soil under the influence of tides and density-gradients.

Sensing water from subsurface drip irrigation laterals: In situ sensors, weighing lysimeters and COSMOS under vegetated and bare conditions

USDA-ARS?s Scientific Manuscript database

Characterization of soil water dynamics in the root zone under subsurface drip irrigated (SDI) is complicated by the three dimensional nature of water fluxes from drip emitters plus the fluxes, if any, of water from precipitation. In addition, soil water sensing systems may differ in their operating...

Dynamic analysis of a 5-MW tripod offshore wind turbine by considering fluid-structure interaction

NASA Astrophysics Data System (ADS)

Zhang, Li-wei; Li, Xin

2017-10-01

Fixed offshore wind turbines usually have large underwater supporting structures. The fluid influences the dynamic characteristics of the structure system. The dynamic model of a 5-MW tripod offshore wind turbine considering the pile-soil system and fluid structure interaction (FSI) is established, and the structural modes in air and in water are obtained by use of ANSYS. By comparing low-order natural frequencies and mode shapes, the influence of sea water on the free vibration characteristics of offshore wind turbine is analyzed. On basis of the above work, seismic responses under excitation by El-Centro waves are calculated by the time-history analysis method. The results reveal that the dynamic responses such as the lateral displacement of the foundation and the section bending moment of the tubular piles increase substantially under the influence of the added-mass and hydrodynamic pressure of sea water. The method and conclusions presented in this paper can provide a theoretical reference for structure design and analysis of offshore wind turbines fixed in deep seawater.

Carrying capacity of water resources in Bandung Basin

NASA Astrophysics Data System (ADS)

Marganingrum, D.

2018-02-01

The concept of carrying capacity is widely used in various sectors as a management tool for sustainable development processes. This idea has also been applied in watershed or basin scale. Bandung Basin is the upstream of Citarum watershed known as one of the national strategic areas. This area has developed into a metropolitan area loaded with various environmental problems. Therefore, research that is related to environmental carrying capacity in this area becomes a strategic issue. However, research on environmental carrying capacity that has been done in this area is still partial either in water balance terminology, land suitability, ecological footprint, or balance of supply and demand of resources. This paper describes the application of the concept of integrated environmental carrying capacity in order to overcome the increasing complexity and dynamic environmental problems. The sector that becomes the focus of attention is the issue of water resources. The approach method to be carried out is to combine the concept of maximum balance and system dynamics. The dynamics of the proposed system is the ecological dynamics and population that cannot be separated from one another as a unity of the Bandung Basin ecosystem.

Measuring water level in rivers and lakes from lightweight Unmanned Aerial Vehicles

NASA Astrophysics Data System (ADS)

Bandini, Filippo; Jakobsen, Jakob; Olesen, Daniel; Reyna-Gutierrez, Jose Antonio; Bauer-Gottwein, Peter

2017-05-01

The assessment of hydrologic dynamics in rivers, lakes, reservoirs and wetlands requires measurements of water level, its temporal and spatial derivatives, and the extent and dynamics of open water surfaces. Motivated by the declining number of ground-based measurement stations, research efforts have been devoted to the retrieval of these hydraulic properties from spaceborne platforms in the past few decades. However, due to coarse spatial and temporal resolutions, spaceborne missions have several limitations when assessing the water level of terrestrial surface water bodies and determining complex water dynamics. Unmanned Aerial Vehicles (UAVs) can fill the gap between spaceborne and ground-based observations, and provide high spatial resolution and dense temporal coverage data, in quick turn-around time, using flexible payload design. This study focused on categorizing and testing sensors, which comply with the weight constraint of small UAVs (around 1.5 kg), capable of measuring the range to water surface. Subtracting the measured range from the vertical position retrieved by the onboard Global Navigation Satellite System (GNSS) receiver, we can determine the water level (orthometric height). Three different ranging payloads, which consisted of a radar, a sonar and an in-house developed camera-based laser distance sensor (CLDS), have been evaluated in terms of accuracy, precision, maximum ranging distance and beam divergence. After numerous flights, the relative accuracy of the overall system was estimated. A ranging accuracy better than 0.5% of the range and a maximum ranging distance of 60 m were achieved with the radar. The CLDS showed the lowest beam divergence, which is required to avoid contamination of the signal from interfering surroundings for narrow fields of view. With the GNSS system delivering a relative vertical accuracy better than 3-5 cm, water level can be retrieved with an overall accuracy better than 5-7 cm.

Dynamics of pollutant indicators during flood events in a small river under strong anthropogenic pressures

NASA Astrophysics Data System (ADS)

Brion, Natacha; Carbonnel, Vincent; Elskens, Marc; Claeys, Philippe; Verbanck, Michel A.

2017-04-01

In densely populated regions, human activities profoundly modify natural water circulation as well as water quality, with increased hydrological risks (floods, droughts,…) and chemical hazards (untreated sewage releases, industrial pollution,…) as consequence. In order to assess water and pollutants dynamics and their mass-balance in strongly modified river system, it is important to take into account high flow events as a significant fraction of water and pollutants loads may occur during these short events which are generally underrepresented in classical mass balance studies. A good example of strongly modified river systems is the Zenne river in and around the city of Brussels (Belgium).The Zenne River (Belgium) is a rather small but dynamic rain fed river (about 10 m3/s in average) that is under the influence of strong contrasting anthropogenic pressures along its stretch. While the upstream part of its basin is rather characterized by agricultural land-use, urban and industrial areas dominate the downstream part. In particular, the city of Brussels (1.1M inhabitants) discharges in the Zenne River amounts of wastewater that are large compared to the natural riverine flow. In order to assess water and pollutants dynamics and their mass-balance in the Zenne hydrographic network, we followed water flows and concentrations of several water quality tracers during several flood episodes with an hourly frequency and at different locations along the stretch of the River. These parameters were chosen as indicators of a whole range of pollutions and anthropogenic activities. Knowledge of the high-frequency pollutants dynamics during floods is required for establishing accurate mass-balances of these elements. We thus report here the dynamics of selected parameters during entire flood events, from the baseline to the decreasing phase and at hourly frequency. Dynamics at contrasting locations, in agricultural or urban environments are compared. In particular, the importance of combined sewer overflows are evaluated and discussed. Results from this study were obtained in the framework of the OSIRIS research project (INNOVIRIS Anticipate 2015-2019).

Coupling between the Dynamics of Water and Surfactants in Lyotropic Liquid Crystals.

PubMed

McDaniel, Jesse G; Yethiraj, Arun

2017-05-18

Bilayers composed of lipid or surfactant molecules are central to biological membranes and lamellar lyotropic liquid crystalline (LLC) phases. Common to these systems are phases that exhibit either ordered or disordered packing of the hydrophobic tails. In this work, we study the impact of surfactant ordering, i.e., disordered L α and ordered L β LLC phases, on the dynamics of water and sodium ions in the lamellar phases of dicarboxylate gemini surfactants. We study the different phases at identical hydration levels by changing the length of the hydrophobic tails; surfactants with shorter tails form L α phases and those with longer tails form L β phases. We find that the L α phases exhibit lower density and greater compressibility than the L β phases, with a hydration-dependent headgroup surface area. These structural differences significantly affect the relative dynamic properties of the phases, primarily the mobility of the surfactant molecules tangential to the bilayer surface, as well as the rates of water and ion diffusion. We find ∼20-50% faster water diffusion in the L α phases compared to the L β phases, with the differences most pronounced at low hydration. This coupling between water dynamics and surfactant mobility is verified using additional simulations in which the surfactant tails are frozen. Our study indicates that gemini surfactant LLCs provide an important prototypical system for characterizing properties shared with more complex biological lipid membranes.

Hydration water dynamics and instigation of protein structuralrelaxation

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

Russo, Daniela; Hura, Greg; Head-Gordon, Teresa

2003-09-01

Until a critical hydration level is reached, proteins do not function. This critical level of hydration is analogous to a similar lack of protein function observed for temperatures below a dynamical temperature range of 180-220K that also is connected to the dynamics of protein surface water. Restoration of some enzymatic activity is observed in partially hydrated protein powders, sometimes corresponding to less than a single hydration layer on the protein surface, which indicates that the dynamical and structural properties of the surface water is intimately connected to protein stability and function. Many elegant studies using both experiment and simulation havemore » contributed important information about protein hydration structure and timescales. The molecular mechanism of the solvent motion that is required to instigate the protein structural relaxation above a critical hydration level or transition temperature has yet to be determined. In this work we use experimental quasi-elastic neutron scattering (QENS) and molecular dynamics simulation to investigate hydration water dynamics near a greatly simplified protein system. We consider the hydration water dynamics near the completely deuterated N-acetyl-leucine-methylamide (NALMA) solute, a hydrophobic amino acid side chain attached to a polar blocked polypeptide backbone, as a function of concentration between 0.5M-2.0M under ambient conditions. We note that roughly 50-60% of a folded protein's surface is equally distributed between hydrophobic and hydrophilic domains, domains whose lengths are on the order of a few water diameters, that justify our study of hydration dynamics of this simple model protein system. The QENS experiment was performed at the NIST Center for Neutron Research, using the disk chopper time of flight spectrometer (DCS). In order to separate the translational and rotational components in the spectra, two sets of experiments were carried out using different incident neutron wavelengths of 7.5{angstrom} and 5.5{angstrom} to give two different time resolutions. All the spectra have been measure at room temperature. The spectra were corrected for the sample holder contribution and normalized using the vanadium standard. The resulting data were analyzed with DAVE programs (http://www.ncnr.nist.gov/dave/). The AMBER force field and SPCE water model were used for modeling the NALMA solute and water, respectively. For the analysis of the water dynamics in the NALMA aqueous solutions, we performed simulations of a dispersed solute configuration consistent with our previous structural analysis, where we had primarily focused on the structural organization of these peptide solutions and their connection to protein folding. Further details of the QENS experiment and molecular dynamics simulations are reported elsewhere.« less

Dynamics of bacterial communities before and after distribution in a full-scale drinking water network.

PubMed

El-Chakhtoura, Joline; Prest, Emmanuelle; Saikaly, Pascal; van Loosdrecht, Mark; Hammes, Frederik; Vrouwenvelder, Hans

2015-05-01

Understanding the biological stability of drinking water distribution systems is imperative in the framework of process control and risk management. The objective of this research was to examine the dynamics of the bacterial community during drinking water distribution at high temporal resolution. Water samples (156 in total) were collected over short time-scales (minutes/hours/days) from the outlet of a treatment plant and a location in its corresponding distribution network. The drinking water is treated by biofiltration and disinfectant residuals are absent during distribution. The community was analyzed by 16S rRNA gene pyrosequencing and flow cytometry as well as conventional, culture-based methods. Despite a random dramatic event (detected with pyrosequencing and flow cytometry but not with plate counts), the bacterial community profile at the two locations did not vary significantly over time. A diverse core microbiome was shared between the two locations (58-65% of the taxa and 86-91% of the sequences) and found to be dependent on the treatment strategy. The bacterial community structure changed during distribution, with greater richness detected in the network and phyla such as Acidobacteria and Gemmatimonadetes becoming abundant. The rare taxa displayed the highest dynamicity, causing the major change during water distribution. This change did not have hygienic implications and is contingent on the sensitivity of the applied methods. The concept of biological stability therefore needs to be revised. Biostability is generally desired in drinking water guidelines but may be difficult to achieve in large-scale complex distribution systems that are inherently dynamic. Copyright © 2015 Elsevier Ltd. All rights reserved.

Phosphorus dynamics in lake sediments: Insights from field study and reactive-transport modeling

NASA Astrophysics Data System (ADS)

Dittrich, Maria; Markovic, Stefan; Cadena, Sandra; Doan, Phuong T. K.; Watson, Sue; Mugalingam, Shan

2016-04-01

Phosphorus is an indispensable nutrient for organisms in aquatic systems and its availability often controls primary productivity. At the sediment-water interface, intensive microbiological, geochemical and physical processes determine the fraction of organic matter, nutrients and pollutants released into the overlying water. Therefore, detailed understanding of the processes occurring in the top centimeters of the sediment is essential for the assessment of water quality and the management of surface waters. In cases where measurements are impossible or expensive, diagenetic modelling is required to investigate the interplay among the processes, verify concepts and predict potential system behavior. The main aims of this study are to identify and predict the dynamics of phosphorus (P) in sediments and gain insight into the mechanism of P release from sediments under varying environmental conditions. We measured redox, O2 and pH profiles with micro-sensors at the sediment-water interface; analyzed phosphate and metals (Fe, Mn, Al, Ca) content in pore waters collected using in situ samplers, so called "peepers"; determined P binding forms using sequential extraction and analyzed metals associated with each fraction. Following the sediment analysis, P binding forms were divided in five groups: inert, carbonate-bound, organic, redox-sensitive, and labile P. Using the flux of organic and inorganic matter as dynamic boundary conditions, the diagenetic model simulates P internal loading and predicts P retention. This presentation will discuss the results of two years studies on P dynamics at the sediment-water interface in three different lakes ranging from heavy-polluted Hamilton Harbor and Bay of Quinte to pristine Georgian Bay in Ontario, Canada.

Implementation of Kalman filter algorithm on models reduced using singular pertubation approximation method and its application to measurement of water level

NASA Astrophysics Data System (ADS)

Rachmawati, Vimala; Khusnul Arif, Didik; Adzkiya, Dieky

2018-03-01

The systems contained in the universe often have a large order. Thus, the mathematical model has many state variables that affect the computation time. In addition, generally not all variables are known, so estimations are needed to measure the magnitude of the system that cannot be measured directly. In this paper, we discuss the model reduction and estimation of state variables in the river system to measure the water level. The model reduction of a system is an approximation method of a system with a lower order without significant errors but has a dynamic behaviour that is similar to the original system. The Singular Perturbation Approximation method is one of the model reduction methods where all state variables of the equilibrium system are partitioned into fast and slow modes. Then, The Kalman filter algorithm is used to estimate state variables of stochastic dynamic systems where estimations are computed by predicting state variables based on system dynamics and measurement data. Kalman filters are used to estimate state variables in the original system and reduced system. Then, we compare the estimation results of the state and computational time between the original and reduced system.

Investigating the Counteracting Effect of Trehalose on Urea-Induced Protein Denaturation Using Molecular Dynamics Simulation.

PubMed

Paul, Subrata; Paul, Sandip

2015-08-27

Molecular dynamics simulations are performed to investigate the counteracting effect of trehalose against urea-induced denaturation of S-peptide analogue. The calculations of Cα root-mean-square deviation, radius of gyration, and solvent-accessible surface area reveal that the peptide loses its native structure in aqueous 8 M urea solution at 310 K and that this unfolding process is prevented in the presence of trehalose. Interestingly, the native structure of the peptide in ternary mixed urea/trehalose solution is similar to that in the pure water system. The estimation of helical percentage of peptide residues as well as peptide-peptide intramolecular hydrogen bond number for different systems also support the above findings. Decomposition of protein-urea total interaction energy into electrostatic and van der Waals contributions shows that the presence of trehalose molecules makes the latter contribution unfavorable without affecting the former. These observations are further supported by preferential interaction calculations. Furthermore, the hydrogen bond analyses show that with the addition of urea molecules to the peptide-water system, the formation of peptide-urea hydrogen bonds takes place at the expense of peptide-water hydrogen bonds. In ternary mixed osmolytes system, because of formation of a considerable amount of peptide-trehalose hydrogen bonds, some urea molecules are excluded from the peptide surface. This essentially reduces the interaction between peptide and urea molecules, and because of this, we notice a reduction in the number of peptide-urea hydrogen bonds. Interestingly, the total number of peptide-solution species hydrogen bonds in the pure water system is very similar to that for the mixed osmolytes system. From these observations we infer that in the ternary solution, peptide-solution species hydrogen bonds are shared by water, urea, and trehalose molecules. The presence of trehalose in the mixed osmolyte system causes a significant reduction in the translational dynamics of water molecules. We discuss these results to understand the molecular explanation of trehalose's counteracting ability on urea-induced protein denaturation.

Optimal water resource allocation modelling in the Lowveld of Zimbabwe

NASA Astrophysics Data System (ADS)

Mhiribidi, Delight; Nobert, Joel; Gumindoga, Webster; Rwasoka, Donald T.

2018-05-01

The management and allocation of water from multi-reservoir systems is complex and thus requires dynamic modelling systems to achieve optimality. A multi-reservoir system in the Southern Lowveld of Zimbabwe is used for irrigation of sugarcane estates that produce sugar for both local and export consumption. The system is burdened with water allocation problems, made worse by decommissioning of dams. Thus the aim of this research was to develop an operating policy model for the Lowveld multi-reservoir system.The Mann Kendall Trend and Wilcoxon Signed-Rank tests were used to assess the variability of historic monthly rainfall and dam inflows for the period 1899-2015. The WEAP model was set up to evaluate the water allocation system of the catchment and come-up with a reference scenario for the 2015/2016 hydrologic year. Stochastic Dynamic Programming approach was used for optimisation of the multi-reservoirs releases.Results showed no significant trend in the rainfall but a significantly decreasing trend in inflows (p < 0.05). The water allocation model (WEAP) showed significant deficits ( ˜ 40 %) in irrigation water allocation in the reference scenario. The optimal rule curves for all the twelve months for each reservoir were obtained and considered to be a proper guideline for solving multi- reservoir management problems within the catchment. The rule curves are effective tools in guiding decision makers in the release of water without emptying the reservoirs but at the same time satisfying the demands based on the inflow, initial storage and end of month storage.

Dynamic light scattering measurements of mutual diffusion coefficients of water-rich 2-butoxyethanol/water systems

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

Bender, T.M.; Pecora, R.

1988-03-24

The mutual diffusion coefficients of the water-rich region of the 2-butoxyethanol (BE)water system were measured by dynamic light scattering at 10, 25, and 40/sup 0/C. At mole fraction of BE greater than 0.02 (X/sub BE/ greater than or equal to 0.02), the results were in good agreement with the work of T. Kato. Below X/sub BE/ = 0.02 an anomalous diffusion region appeared with particles of apparent hydrodynamic radius of up to 1000 A being observed in agreement with the work of S. Kato et al. Further investigations using BE from different sources did not show the anomalous diffusion regionmore » and indicate that the possible presence of small amounts of contaminants in the BE is the source of this anomalous diffusion data« less

A dynamic simulation based water resources education tool.

PubMed

Williams, Alison; Lansey, Kevin; Washburne, James

2009-01-01

Educational tools to assist the public in recognizing impacts of water policy in a realistic context are not generally available. This project developed systems with modeling-based educational decision support simulation tools to satisfy this need. The goal of this model is to teach undergraduate students and the general public about the implications of common water management alternatives so that they can better understand or become involved in water policy and make more knowledgeable personal or community decisions. The model is based on Powersim, a dynamic simulation software package capable of producing web-accessible, intuitive, graphic, user-friendly interfaces. Modules are included to represent residential, agricultural, industrial, and turf uses, as well as non-market values, water quality, reservoir, flow, and climate conditions. Supplementary materials emphasize important concepts and lead learners through the model, culminating in an open-ended water management project. The model is used in a University of Arizona undergraduate class and within the Arizona Master Watershed Stewards Program. Evaluation results demonstrated improved understanding of concepts and system interactions, fulfilling the project's objectives.

The Influential Role of Sociocultural Feedbacks on Community-Managed Irrigation System Behaviors During times of Water Stress

DOE PAGES

Gunda, Thushara; Turner, B. L.; Tidwell, Vincent C.

2018-03-14

Sociohydrological studies use interdisciplinary approaches to explore the complex interactions between physical and social water systems and increase our understanding of emergent and paradoxical system behaviors. The dynamics of community values and social cohesion, however, have received little attention in modeling studies due to quantification challenges. Social structures associated with community-managed irrigation systems around the world, in particular, reflect these communities' experiences with a multitude of natural and social shocks. Using the Valdez acequia (a communally-managed irrigation community in northern New Mexico) as a simulation case study, we evaluate the impact of that community's social structure in governing its responsesmore » to water availability stresses posed by climate change. Specifically, a system dynamics model (developed using insights from community stakeholders and multiple disciplines that captures biophysical, socioeconomic, and sociocultural dynamics of acequia systems) was used to generate counterfactual trajectories to explore how the community would behave with streamflow conditions expected under climate change. We found that earlier peak flows, combined with adaptive measures of shifting crop selection, allowed for greater production of higher value crops and fewer people leaving the acequia. The economic benefits were lost, however, if downstream water pressures increased. Even with significant reductions in agricultural profitability, feedbacks associated with community cohesion buffered the community's population and land parcel sizes from more detrimental impacts, indicating the community's resilience under natural and social stresses. In conclusion, continued exploration of social structures is warranted to better understand these systems' responses to stress and identify possible leverage points for strengthening community resilience.« less

The Influential Role of Sociocultural Feedbacks on Community-Managed Irrigation System Behaviors During times of Water Stress

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

Gunda, Thushara; Turner, B. L.; Tidwell, Vincent C.

Sociohydrological studies use interdisciplinary approaches to explore the complex interactions between physical and social water systems and increase our understanding of emergent and paradoxical system behaviors. The dynamics of community values and social cohesion, however, have received little attention in modeling studies due to quantification challenges. Social structures associated with community-managed irrigation systems around the world, in particular, reflect these communities' experiences with a multitude of natural and social shocks. Using the Valdez acequia (a communally-managed irrigation community in northern New Mexico) as a simulation case study, we evaluate the impact of that community's social structure in governing its responsesmore » to water availability stresses posed by climate change. Specifically, a system dynamics model (developed using insights from community stakeholders and multiple disciplines that captures biophysical, socioeconomic, and sociocultural dynamics of acequia systems) was used to generate counterfactual trajectories to explore how the community would behave with streamflow conditions expected under climate change. We found that earlier peak flows, combined with adaptive measures of shifting crop selection, allowed for greater production of higher value crops and fewer people leaving the acequia. The economic benefits were lost, however, if downstream water pressures increased. Even with significant reductions in agricultural profitability, feedbacks associated with community cohesion buffered the community's population and land parcel sizes from more detrimental impacts, indicating the community's resilience under natural and social stresses. In conclusion, continued exploration of social structures is warranted to better understand these systems' responses to stress and identify possible leverage points for strengthening community resilience.« less

The Influential Role of Sociocultural Feedbacks on Community-Managed Irrigation System Behaviors During Times of Water Stress

NASA Astrophysics Data System (ADS)

Gunda, T.; Turner, B. L.; Tidwell, V. C.

2018-04-01

Sociohydrological studies use interdisciplinary approaches to explore the complex interactions between physical and social water systems and increase our understanding of emergent and paradoxical system behaviors. The dynamics of community values and social cohesion, however, have received little attention in modeling studies due to quantification challenges. Social structures associated with community-managed irrigation systems around the world, in particular, reflect these communities' experiences with a multitude of natural and social shocks. Using the Valdez acequia (a communally-managed irrigation community in northern New Mexico) as a simulation case study, we evaluate the impact of that community's social structure in governing its responses to water availability stresses posed by climate change. Specifically, a system dynamics model (developed using insights from community stakeholders and multiple disciplines that captures biophysical, socioeconomic, and sociocultural dynamics of acequia systems) was used to generate counterfactual trajectories to explore how the community would behave with streamflow conditions expected under climate change. We found that earlier peak flows, combined with adaptive measures of shifting crop selection, allowed for greater production of higher value crops and fewer people leaving the acequia. The economic benefits were lost, however, if downstream water pressures increased. Even with significant reductions in agricultural profitability, feedbacks associated with community cohesion buffered the community's population and land parcel sizes from more detrimental impacts, indicating the community's resilience under natural and social stresses. Continued exploration of social structures is warranted to better understand these systems' responses to stress and identify possible leverage points for strengthening community resilience.

Potential climate change impacts on water availability and cooling water demand in the Lusatian Lignite Mining Region, Central Europe

NASA Astrophysics Data System (ADS)

Pohle, Ina; Koch, Hagen; Gädeke, Anne; Grünewald, Uwe; Kaltofen, Michael; Redetzky, Michael

2014-05-01

In the catchments of the rivers Schwarze Elster, Spree and Lusatian Neisse, hydrologic and socioeconomic systems are coupled via a complex water management system in which water users, reservoirs and water transfers are included. Lignite mining and electricity production are major water users in the region: To allow for open pit lignite mining, ground water is depleted and released into the river system while cooling water is used in the thermal power plants. In order to assess potential climate change impacts on water availability in the catchments as well as on the water demand of the thermal power plants, a climate change impact assessment was performed using the hydrological model SWIM and the long term water management model WBalMo. The potential impacts of climate change were considered by using three regional climate change scenarios of the statistical regional climate model STAR assuming a further temperature increase of 0, 2 or 3 K by the year 2050 in the region respectively. Furthermore, scenarios assuming decreasing mining activities in terms of a decreasing groundwater depression cone, lower mining water discharges, and reduced cooling water demand of the thermal power plants are considered. In the standard version of the WBalMo model cooling water demand is considered as static with regard to climate variables. However, changes in the future cooling water demand over time according to the plans of the local mining and power plant operator are considered. In order to account for climate change impacts on the cooling water demand of the thermal power plants, a dynamical approach for calculating water demand was implemented in WBalMo. As this approach is based on air temperature and air humidity, the projected air temperature and air humidity of the climate scenarios at the locations of the power plants are included in the calculation. Due to increasing temperature and decreasing precipitation declining natural and managed discharges, and hence a lower water availability in the region, were simulated by SWIM and WBalMo respectively. Next to changing climate conditions, also the different mining scenarios have considerable impacts on natural and managed discharges. Using the dynamic approach for cooling water demand, the simulated water demands are lower in winter, but higher in summer compared to the static approach. As a consequence of changes in the seasonal pattern of the cooling water demand of the power plants, lower summer discharges downstream of the thermal power plants are simulated using the dynamical approach. Due to the complex water management system in the region included in the water management model WBalMo, also the simulation of reservoir releases and volumes is impacted by the choice of either the static or the dynamic approach for calculating the cooling water demand of the thermal power plants.

The ecohydrology of water limited landscapes

NASA Astrophysics Data System (ADS)

Huxman, T. E.

2011-12-01

Developing a mechanistic understanding of the coupling of ecological and hydrological systems is crucial for understanding the land-surface response of large areas of the globe to changes in climate. The distribution of biodiversity, the quantity and quality of streamflow, the biogeochemistry that constrains vegetation cover and production, and the stability of soil systems in watersheds are all functions of water-life coupling. Many key ecosystem services are governed by the dynamics of near-surface hydrology and biological feedbacks on the landscape occur through plant influence over available soil moisture. Thus, ecohydrology has tremendous potential to contribute to a predictive framework for understanding earth system dynamics. Despite the importance of such couplings and water as a major limiting resource in ecosystems throughout the globe, ecology still struggles with a mechanistic understanding of how changes in rainfall affect the biology of plants and microbes, or how changes in plant communities affect hydrological dynamics in watersheds. Part of the problem comes from our lack of understanding of how plants effectively partition available water among individuals in communities and how that modifies the physical environment, affecting additional resource availability and the passage of water along other hydrological pathways. The partitioning of evapotranspiration between transpiration by plants and evaporation from the soil surface is key to interrelated ecological, hydrological, and atmospheric processes and likely varies with vegetation structure and atmospheric dynamics. In addition, the vertical stratification of autotrophic and heterotrophic components in the soil profile, and the speed at which each respond to increased water, exert strong control over the carbon cycle. The magnitude of biosphere-atmosphere carbon exchange depends on the time-depth-distribution of soil moisture, a fundamental consequence of local precipitation pulse characteristics, soil texture and plant functional type. The transport of metabolic products within plants and their differential activation result in non-intuitive patterns of exchange associated with the major drivers creating problems with the scaling of physiological processes of individual plants to ecosystems. Such dynamics, along with hysteretic behavior creates challenges for measurement, evaluation, modeling and predicting ecosystem behavior. New frameworks and conceptual approaches to modeling ecosystem metabolism and the role of water are helping to describe the consequences of precipitation variability and change.

High-resolution stable isotope monitoring reveals differential vegetation-soil water feedbacks among plant functional types

NASA Astrophysics Data System (ADS)

Volkmann, T. H. M.; Haberer, K.; Troch, P. A. A.; Gessler, A.; Weiler, M.

2016-12-01

Understanding the linked dynamics of rain water recharge to soils and its utilization by plants is critical for predicting the impact of climate and land use changes on the productivity of ecosystems and the hydrologic cycle. While plants require vast quantities of water from the soil to sustain growth and function, they exert important direct and indirect controls on the movement of water through the rooted soil horizons, thereby potentially affecting their own resource availability. However, the specific ecohydrological belowground processes associated with different plant types and their rooting systems have been difficult to quantify with traditional methods. Here, we report on the use of techniques for monitoring stable isotopes in soil and plant water pools that allow us to track water infiltration and root uptake dynamics non-destructively and in high resolution. The techniques were applied in controlled rain pulse experiments with distinct plant types (grass, deciduous trees, grapevine) that we let develop on an initially uniform soil for two years. Our results show that plant species and types differed widely in their plasticity and pattern of root uptake under variable water availability. Thereby, and through notably co-acting indirect effects related to differential root system traits and co-evolution of soil properties, the different plants induced contrasting hydrological dynamics in the soil they had inhabited for only a short period of time. Taken together, our data suggest that the studied soil-vegetation systems evolved a positive infiltration-uptake feedback in which hydrological flow pathways underlying different species diverged in a way that complemented their specific water utilization strategy. Such a feedback could present an indirect competitive mechanism by which plants improve their own water supply and modulate hydrological cycling at the land surface. The ability to directly measure this feedback using in situ isotope methodology highlights the great potential for stable isotope research to improve our understanding of the soil-vegetation-atmosphere system.

Quantification of the dynamic changes in the absorption coefficient of liquid water at erbium:YAG and carbon dioxide laser wavelengths

NASA Astrophysics Data System (ADS)

Shori, Ramesh K.

The interaction of high-intensity, short-pulsed radiation with liquid water results in dynamic changes in the optical absorption coefficient of water. These changes and their implications, as related to mid-infrared laser ablation of tissue, were not investigated until the late 1980's and early 1990's. Classical models of absorption and heating do not explain the dynamic, non-linear changes in water. The objective of the present work was to quantify the dynamic changes in the absorption coefficient of liquid water as a function of incident energy at three clinically relevant infrared wavelengths (λ = 2.94, 9.6, 10.6 μm). To investigate the changes in the absorption spectrum of water in the 3-μm band, a stable, high-energy Q- switched Er:YAG laser emitting 2.94-μm radiation in a near-perfect TEMoo spatial beam profile was developed. Key to the development of this laser was careful attention to the gain medium, optical pump system, system optics, and the thermal system. The final system design was capable of emitting 110 mJ/pulse at of 2-4 Hz with a lamp lifetime exceeding 12 million pulses The laser was used in two sets of experiments in order to quantify the above changes. First, the laser was used to measure the velocity of the shock front produced by vaporizing a gelatin-based tissue phantom. The measured shock velocity was related to the optical energy absorbed by the tissue phantom and the absorption coefficient, based on the pressure relationships derived using a 1-D piston model for an expanding plume. The shock front velocity measurements indicate that the absorption coefficient is constant for incident fluences less than 20 J/cm2, a result consistent with transmission data. For higher fluences, the data indicate a decrease in the absorption coefficient, which is again consistent with transmission data. Quantification of the absorption coefficient can, however, not be made without violating assumptions that form the basis for the 1-D piston model. Second, the laser was used to measure the optical transmission across water layers of known thicknesses. The data were used to develop a Dynamic Saturable Absorption (DSA) model to predict the dynamic changes in the absorption coefficient of water as a function of incident energy. The DSA model, based in part upon the homogeneous broadening of an atomic transition in a laser gain medium, accurately predicts the absorption coefficient of water over a wide range of incident fluences. One sees saturation of the absorption at both high and low fluence with a monotonic decrease in absorption with increasing fluence. Transmission measurements were also made at 9.6 and 10.6 μm using a TEA CO2 laser. The data show essentially no change in the absorption coefficient as the fluence is varied. The results from the experiments make a significant contribution towards an understanding of the relationship among the dynamic optical properties of water and clinically relevant properties such as ablation rate and residual thermal damage.

Space Life Support Engineering Program

NASA Technical Reports Server (NTRS)

Seagrave, Richard C.

1993-01-01

This report covers the second year of research relating to the development of closed-loop long-term life support systems. Emphasis was directed toward concentrating on the development of dynamic simulation techniques and software and on performing a thermodynamic systems analysis in an effort to begin optimizing the system needed for water purification. Four appendices are attached. The first covers the ASPEN modeling of the closed loop Environmental Control Life Support System (ECLSS) and its thermodynamic analysis. The second is a report on the dynamic model development for water regulation in humans. The third regards the development of an interactive computer-based model for determining exercise limitations. The fourth attachment is an estimate of the second law thermodynamic efficiency of the various units comprising an ECLSS.

Dynamic Behaviour and Seismic Response of Ground Supported Cylindrical Water Tanks

NASA Astrophysics Data System (ADS)

Asha, Joseph; Glory, Joseph

2018-05-01

Liquid storage tank such as in water distribution systems, petroleum plants etc., constitute a vital component of life line systems. Reducing earthquake effects on liquid storage tanks, to minimize the environmental and economic impact of these effects, have always been an important engineering concern. In this paper, the dynamic behavior of cylindrical ground supported concrete water tanks with different aspect ratios is investigated using finite element software ANSYS. The natural frequencies and modal responses are obtained for impulsive and convective modes of vibration. The natural frequency of vibration of the tank is observed to be the lowest at maximum water depth. The fundamental impulsive frequency increases as water level reduces and for water level less than 1/3 of tank height, there is significantly no change in impulsive frequency. The effect of wall flexibility on dynamic behavior of the tank is investigated by performing the modal analysis of flexible and rigid tanks. For a partially filled tank, the results of the present study are of significant relevance. The response of the tank to the transient loading as horizontal ground motion of El Centro earthquake is studied for various water heights. As the height of water on the tank increases, the ultimate maximum seismic response parameters are also observed to be increased. The location of maximum hoop stress varies in accordance with the variations in input ground motion and water fill condition whereas shear and bending moment are maximum at the base.

Inclusion Complexes Behavior at the Air-Water Interface. Molecular Dynamic Simulation Study.

NASA Astrophysics Data System (ADS)

Gargallo, L.; Vargas, D.; Sandoval, C.; Saavedra, M.; Becerra, N.; Leiva, A.; Radić, D.

2008-08-01

The interfacial properties of the inclusion complexes (ICs), obtained from the threading of α-cyclodextrin (α-CD) onto poly(ethylene-oxide)(PEO), poly(ɛ-caprolactone)(PEC) and poly(tetrahydrofuran)(PTHF) and their precursor homopolymers (PHPoly), were studied at the air-water interface. The free surface energy was determined by wettability measurements. The experimental behavior of these systems was described by an atomistic molecular dynamics simulation (MDS).

Quasi elastic and inelastic neutron scattering study of vitamin C aqueous solutions

NASA Astrophysics Data System (ADS)

Migliardo, F.; Branca, C.; Magazù, S.; Migliardo, P.; Coppolino, S.; Villari, A.; Micali, N.

2002-02-01

In this paper, new results obtained by quasi elastic and inelastic neutron scattering experiments performed on vitamin C ( L-ascorbic acid)/H 2O mixtures are reported. The data analysis of the QENS measurements, by a separation of the diffusive dynamics of hydrated L-ascorbic acid from that of water, furnishes quantitative evidences of a random jump diffusion motion of vitamin C and shows that the water dynamics is strongly affected by the presence of L-ascorbic acid. Concerning the INS experiment, we are able, through the behaviour of neutron spectra across the glass transition temperature ( T g≈233 K for the vitamin C/water system), to collocate the investigated system in the Angell “strong-fragile” scheme.

Bioreactor-based bone tissue engineering: The influence of dynamic flow on osteoblast phenotypic expression and matrix mineralization

PubMed Central

Yu, Xiaojun; Botchwey, Edward A.; Levine, Elliot M.; Pollack, Solomon R.; Laurencin, Cato T.

2004-01-01

An important issue in tissue engineering concerns the possibility of limited tissue ingrowth in tissue-engineered constructs because of insufficient nutrient transport. We report a dynamic flow culture system using high-aspect-ratio vessel rotating bioreactors and 3D scaffolds for culturing rat calvarial osteoblast cells. 3D scaffolds were designed by mixing lighter-than-water (density, <1g/ml) and heavier-than-water (density, >1g/ml) microspheres of 85:15 poly(lactide-co-glycolide). We quantified the rate of 3D flow through the scaffolds by using a particle-tracking system, and the results suggest that motion trajectories and, therefore, the flow velocity around and through scaffolds in rotating bioreactors can be manipulated by varying the ratio of heavier-than-water to lighter-than-water microspheres. When rat primary calvarial cells were cultured on the scaffolds in bioreactors for 7 days, the 3D dynamic flow environment affected bone cell distribution and enhanced cell phenotypic expression and mineralized matrix synthesis within tissue-engineered constructs compared with static conditions. These studies provide a foundation for exploring the effects of dynamic flow on osteoblast function and provide important insight into the design and optimization of 3D scaffolds suitable in bioreactors for in vitro tissue engineering of bone. PMID:15277663

Identification of an urban fractured-rock aquifer dynamics using an evolutionary self-organizing modelling

NASA Astrophysics Data System (ADS)

Hong, Yoon-Seok; Rosen, Michael R.

2002-03-01

An urban fractured-rock aquifer system, where disposal of storm water is via 'soak holes' drilled directly into the top of fractured-rock basalt, has a highly dynamic nature where theories or knowledge to generate the model are still incomplete and insufficient. Therefore, formulating an accurate mechanistic model, usually based on first principles (physical and chemical laws, mass balance, and diffusion and transport, etc.), requires time- and money-consuming tasks. Instead of a human developing the mechanistic-based model, this paper presents an approach to automatic model evolution in genetic programming (GP) to model dynamic behaviour of groundwater level fluctuations affected by storm water infiltration. This GP evolves mathematical models automatically that have an understandable structure using function tree representation by methods of natural selection ('survival of the fittest') through genetic operators (reproduction, crossover, and mutation). The simulation results have shown that GP is not only capable of predicting the groundwater level fluctuation due to storm water infiltration but also provides insight into the dynamic behaviour of a partially known urban fractured-rock aquifer system by allowing knowledge extraction of the evolved models. Our results show that GP can work as a cost-effective modelling tool, enabling us to create prototype models quickly and inexpensively and assists us in developing accurate models in less time, even if we have limited experience and incomplete knowledge for an urban fractured-rock aquifer system affected by storm water infiltration.

Evaluation of protein-protein docking model structures using all-atom molecular dynamics simulations combined with the solution theory in the energy representation

NASA Astrophysics Data System (ADS)

Takemura, Kazuhiro; Guo, Hao; Sakuraba, Shun; Matubayasi, Nobuyuki; Kitao, Akio

2012-12-01

We propose a method to evaluate binding free energy differences among distinct protein-protein complex model structures through all-atom molecular dynamics simulations in explicit water using the solution theory in the energy representation. Complex model structures are generated from a pair of monomeric structures using the rigid-body docking program ZDOCK. After structure refinement by side chain optimization and all-atom molecular dynamics simulations in explicit water, complex models are evaluated based on the sum of their conformational and solvation free energies, the latter calculated from the energy distribution functions obtained from relatively short molecular dynamics simulations of the complex in water and of pure water based on the solution theory in the energy representation. We examined protein-protein complex model structures of two protein-protein complex systems, bovine trypsin/CMTI-1 squash inhibitor (PDB ID: 1PPE) and RNase SA/barstar (PDB ID: 1AY7), for which both complex and monomer structures were determined experimentally. For each system, we calculated the energies for the crystal complex structure and twelve generated model structures including the model most similar to the crystal structure and very different from it. In both systems, the sum of the conformational and solvation free energies tended to be lower for the structure similar to the crystal. We concluded that our energy calculation method is useful for selecting low energy complex models similar to the crystal structure from among a set of generated models.

Evaluation of protein-protein docking model structures using all-atom molecular dynamics simulations combined with the solution theory in the energy representation.

PubMed

Takemura, Kazuhiro; Guo, Hao; Sakuraba, Shun; Matubayasi, Nobuyuki; Kitao, Akio

2012-12-07

We propose a method to evaluate binding free energy differences among distinct protein-protein complex model structures through all-atom molecular dynamics simulations in explicit water using the solution theory in the energy representation. Complex model structures are generated from a pair of monomeric structures using the rigid-body docking program ZDOCK. After structure refinement by side chain optimization and all-atom molecular dynamics simulations in explicit water, complex models are evaluated based on the sum of their conformational and solvation free energies, the latter calculated from the energy distribution functions obtained from relatively short molecular dynamics simulations of the complex in water and of pure water based on the solution theory in the energy representation. We examined protein-protein complex model structures of two protein-protein complex systems, bovine trypsin/CMTI-1 squash inhibitor (PDB ID: 1PPE) and RNase SA/barstar (PDB ID: 1AY7), for which both complex and monomer structures were determined experimentally. For each system, we calculated the energies for the crystal complex structure and twelve generated model structures including the model most similar to the crystal structure and very different from it. In both systems, the sum of the conformational and solvation free energies tended to be lower for the structure similar to the crystal. We concluded that our energy calculation method is useful for selecting low energy complex models similar to the crystal structure from among a set of generated models.

A Drought Early Warning System Using System Dynamics Model and Seasonal Climate Forecasts: a case study in Hsinchu, Taiwan.

NASA Astrophysics Data System (ADS)

Tien, Yu-Chuan; Tung, Ching-Ping; Liu, Tzu-Ming; Lin, Chia-Yu

2016-04-01

In the last twenty years, Hsinchu, a county of Taiwan, has experienced a tremendous growth in water demand due to the development of Hsinchu Science Park. In order to fulfill the water demand, the government has built the new reservoir, Baoshan second reservoir. However, short term droughts still happen. One of the reasons is that the water level of the reservoirs in Hsinchu cannot be reasonably forecasted, which sometimes even underestimates the severity of drought. The purpose of this study is to build a drought early warning system that projects the water levels of two important reservoirs, Baoshan and Baoshan second reservoir, and also the spatial distribution of water shortagewith the lead time of three months. Furthermore, this study also attempts to assist the government to improve water resources management. Hence, a system dynamics model of Touchien River, which is the most important river for public water supply in Hsinchu, is developed. The model consists of several important subsystems, including two reservoirs, water treatment plants and agricultural irrigation districts. Using the upstream flow generated by seasonal weather forecasting data, the model is able to simulate the storage of the two reservoirs and the distribution of water shortage. Moreover, the model can also provide the information under certain emergency scenarios, such as the accident or failure of a water treatment plant. At last, the performance of the proposed method and the original water resource management method that the government used were also compared. Keyword: Water Resource Management, Hydrology, Seasonal Climate Forecast, Reservoir, Early Warning, Drought

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

Chevallier, J.; Turner, L.

This article describes the design and operation of Trident IX a successfully applied jack up system. A summary of Trident IX's two years of operation in the Arabian Gulf and offshore West Africa is presented. The system is compared to conventional jacking systems in terms of design, operation, costs and safety. Dynamic forces at 400 ft. water depths are summarized, and design of the legs to withstand these dynamic forces and accomodate the new system are explained. Features are listed.

Research on regulating technique of material flow for 2-person and 30-day integrated CELSS test

NASA Astrophysics Data System (ADS)

Guo, Shuangsheng; Dong, Wenping; Ai, Weidang; Feng, Hongqi; Tang, Yongkang; Huang, Zhide; Shen, Yunze; Ren, Jin; Qin, Lifeng; Zeng, Gu; Zhang, Lihong; Zhu, Jingtao; Fei, Jinxue; Xu, Guoxin

2014-07-01

A man-plant integration test was processed using the CELSS integration experiment platform in which 4 kinds of plants were grown (Lactuca sativa L var. Dasusheng, L. sativa L var. Youmaicai, Gynura bicolor and Cichorium endivia L) to exchange material with 2 persons in order to research the dynamic changing laws and balanced regulation of air and water between man and plant in an inclosed system. In the test the material flow was measured so that the dynamically changing laws and balanced regulation of air and water between man and plant in the closed system were mostly mastered. The material closure degree of air, water and food reached 100%, 90% and 13.9% respectively with the whole system closure degree up to 95.1%. Meanwhile, it was proved that a 13.5 m2 planting area could meet the demand of one person for O2 in the system, and the energy efficiency ratio of which reached 59.56 g/(kW m2 day). The material flow dynamic balance-regulating technology was initially mastered between man and plant through the test. The interaction was realized among man, plant and environment in the closed system, which is of great significance to the advancement of long-term manned environment control and life support technology for China.

A MD simulation and analysis for aggregation behaviors of nanoscale zero-valent iron particles in water via MS.

PubMed

Zhao, Ying; Liu, Dongmei; Tang, Huan; Lu, Jing; Cui, Fuyi

2014-01-01

With the development of nanotechnology, more nanomaterials will enter into water environment system. Studying the existing form of nanomaterials in water environment will help people benefit from the correct use of them and to reduce the harm to human caused by them for some nanomaterials can bring polluting effect. Aggregation is a main behavior for nanoparticle in water environment. NZVI are used widely in many fields resulting in more NZVI in water environment. Molecular dynamics simulations and Materials Studio software are used to investigate the microaggregation behaviors of NZVI particles. Two scenes are involved: (1) particle size of NZVI in each simulation system is the same, but initial distance of two NZVI particles is different; (2) initial distance of two NZVI particles in each simulation system is the same, but particle size of NZVI is different. Atomistic trajectory, NP activity, total energy, and adsorption of H2O are analyzed with MS. The method provides new quantitative insight into the structure, energy, and dynamics of the aggregation behaviors of NZVI particles in water. It is necessary to understand microchange of NPs in water because it can provide theoretical research that is used to reduce polluting effect of NPs on water environment.

A MD Simulation and Analysis for Aggregation Behaviors of Nanoscale Zero-Valent Iron Particles in Water via MS

PubMed Central

Liu, Dongmei; Tang, Huan; Lu, Jing; Cui, Fuyi

2014-01-01

With the development of nanotechnology, more nanomaterials will enter into water environment system. Studying the existing form of nanomaterials in water environment will help people benefit from the correct use of them and to reduce the harm to human caused by them for some nanomaterials can bring polluting effect. Aggregation is a main behavior for nanoparticle in water environment. NZVI are used widely in many fields resulting in more NZVI in water environment. Molecular dynamics simulations and Materials Studio software are used to investigate the microaggregation behaviors of NZVI particles. Two scenes are involved: (1) particle size of NZVI in each simulation system is the same, but initial distance of two NZVI particles is different; (2) initial distance of two NZVI particles in each simulation system is the same, but particle size of NZVI is different. Atomistic trajectory, NP activity, total energy, and adsorption of H2O are analyzed with MS. The method provides new quantitative insight into the structure, energy, and dynamics of the aggregation behaviors of NZVI particles in water. It is necessary to understand microchange of NPs in water because it can provide theoretical research that is used to reduce polluting effect of NPs on water environment. PMID:25250388

Molecular Dynamics Simulations of Star Polymeric Molecules with Diblock Arms, a Comparative Study.

PubMed

Swope, William C; Carr, Amber C; Parker, Amanda J; Sly, Joseph; Miller, Robert D; Rice, Julia E

2012-10-09

We have performed all atom explicit solvent molecular dynamics simulations of three different star polymeric systems in water, each star molecule consisting of 16 diblock copolymer arms bound to a small adamantane core. The arms of each system consist of an inner "hydrophobic" block (either polylactide, polyvalerolactone, or polyethylene) and an outer hydrophilic block (polyethylene oxide, PEO). These models exhibit unusual structure very close to the core (clearly an artifact of our model) but which we believe becomes "normal" or bulk-like at relatively short distances from this core. We report on a number of temperature-dependent thermodynamic (structural/energetic) properties as well as kinetic properties. Our observations suggest that under physiological conditions, the hydrophobic regions of these systems may be solid and glassy, with only rare and shallow penetration by water, and that a sharp boundary exists between the hydrophobic cores and either the PEO or water. The PEO in these models is seen to be fully water-solvated at low temperatures but tends to phase separate from water as the temperature is increased, reminiscent of a lower critical solution temperature exhibited by PEO-water mixtures. Water penetration concentration and depth is composition and temperature dependent with greater water penetration for the most ester-rich star polymer.

Dynamic nuclear polarization enhanced nuclear magnetic resonance and electron spin resonance studies of hydration and local water dynamics in micelle and vesicle assemblies.

PubMed

McCarney, Evan R; Armstrong, Brandon D; Kausik, Ravinath; Han, Songi

2008-09-16

We present a unique analysis tool for the selective detection of local water inside soft molecular assemblies (hydrophobic cores, vesicular bilayers, and micellar structures) suspended in bulk water. Through the use of dynamic nuclear polarization (DNP), the (1)H NMR signal of water is amplified, as it interacts with stable radicals that possess approximately 658 times higher spin polarization. We utilized stable nitroxide radicals covalently attached along the hydrophobic tail of stearic acid molecules that incorporate themselves into surfactant-based micelle or vesicle structures. Here, we present a study of local water content and fluid viscosity inside oleate micelles and vesicles and Triton X-100 micelles to serve as model systems for soft molecular assemblies. This approach is unique because the amplification of the NMR signal is performed in bulk solution and under ambient conditions with site-specific spin labels that only detect the water that is directly interacting with the localized spin labels. Continuous wave (cw) electron spin resonance (ESR) analysis provides rotational dynamics of the spin-labeled molecular chain segments and local polarity parameters that can be related to hydration properties, whereas we show that DNP-enhanced (1)H NMR analysis of fluid samples directly provides translational water dynamics and permeability of the local environment probed by the spin label. Our technique therefore has the potential to become a powerful analysis tool, complementary to cw ESR, to study hydration characteristics of surfactant assemblies, lipid bilayers, or protein aggregates, where water dynamics is a key parameter of their structure and function. In this study, we find that there is significant penetration of water inside the oleate micelles with a higher average local water viscosity (approximately 1.8 cP) than in bulk water, and Triton X-100 micelles and oleate vesicle bilayers mostly exclude water while allowing for considerable surfactant chain motion and measurable water permeation through the soft structure.

Effect of train vibration on settlement of soil: A numerical analysis

NASA Astrophysics Data System (ADS)

Tiong, Kah-Yong; Ling, Felix Ngee-Leh; Talib, Zaihasra Abu

2017-10-01

The drastic development of transit system caused the influence of ground-borne vibrations induced by train on ground settlement became concern problem nowadays. The purpose of this study is to investigate soil settlement caused by train vibration. To facilitate this study, computer simulation of soil dynamic response using commercial finite element package - PLAXIS 2D was performed to simulate track-subgrade system together with dynamic train load under three different conditions. The results of simulation analysis established the facts that the soil deformation increased with raising in water level. This phenomenon happens because the increasing water level not only induced greater excess pore water pressure but also reduced stiffness of soil. Furthermore, the simulation analysis also deduced that the soil settlement was reduced by placing material with high stiffness between the subgrade and the ballast layer since material with high stiffness was able to dissipate energy efficiently due to its high bearing capacity, thus protecting the subgrade from deteriorating. The simulation analysis result also showed that the soil dynamic response increased with the increase in the speed of train and a noticeable amplification in soil deformation occurred as the train speed approaches the Rayleigh wave velocity of the track subgrade system. This is due to the fact that dynamic train load depend on both the self-weight of the train and the dynamic component due to inertial effects associated with the train speed. Thus, controlling the train speeds under critical velocity of track-subgrade system is able to ensure the safety of train operation as it prevents track-ground resonance and dramatic ground.

Numerical study of Tallinn storm-water system flooding conditions using CFD simulations of multi-phase flow in a large-scale inverted siphon

NASA Astrophysics Data System (ADS)

Kaur, K.; Laanearu, J.; Annus, I.

2017-10-01

The numerical experiments are carried out for qualitative and quantitative interpretation of a multi-phase flow processes associated with malfunctioning of the Tallinn storm-water system during rain storms. The investigations are focused on the single-line inverted siphon, which is used as under-road connection of pipes of the storm-water system under interest. A multi-phase flow solver of Computational Fluid Dynamics software OpenFOAM is used for simulating the three-phase flow dynamics in the hydraulic system. The CFD simulations are performed with different inflow rates under same initial conditions. The computational results are compared essentially in two cases 1) design flow rate and 2) larger flow rate, for emptying the initially filled inverted siphon from a slurry-fluid. The larger flow-rate situations are under particular interest to detected possible flooding. In this regard, it is anticipated that the CFD solutions provide an important insight to functioning of inverted siphon under a restricted water-flow conditions at simultaneous presence of air and slurry-fluid.

Intermittent Surface Water Connectivity: Fill and Spill Vs. Fill and Merge Dynamics.

EPA Science Inventory

Intermittent surface connectivity can influence aquatic systems, since chemical and biotic movements are often associated with water flow. Although often referred to as fill and spill, wetlands also fill and merge. We examined the effects of these connection types on water level...

Intermittent Surface Water Connectivity: Fill and Spill vs. Fill and Merge Dynamics

EPA Science Inventory

Intermittent surface connectivity can influence aquatic systems, since chemical and biotic movements are often associated with water flow. Although often referred to as fill and spill, wetlands also fill and merge. We examined the effects of these connection types on water level...

Embedding an evolving agricultural system within a water resources planning model

NASA Astrophysics Data System (ADS)

Young, C.; Joyce, B.; Purkey, D.; Dale, L.; Mehta, V.

2008-12-01

The Water Evaluation and Planning (WEAP) system is a comprehensive, fully integrated water basin analysis tool. It is a simulation model that includes a robust and flexible representation of water demands from all sectors and flexible, programmable operating rules for infrastructure elements such as reservoirs, canals, and hydropower projects. Additionally, it has watershed rainfall-runoff modeling capabilities that allow all portions of the water infrastructure and demand to be dynamically nested within the underlying hydrological processes. WEAP also allows for linking with other models to provide feedback mechanisms whereby the management regime can be altered to respond to changing water supply conditions. This study presents an application wherein the year-to-year cropping decisions of farmers in California's Central Valley are reactive to changes in water supply conditions. To capture this dynamic, we have included in WEAP a link to an agricultural economics model (the Central Valley Production Model) that relates cropping decisions to water supply conditions (surface water allocations and depth to groundwater) and economic considerations (cost of electricity) at the time of planting. This linked model was used to evaluate changes in water supply and demand in the context of projected climate change over the next century.

Geochemistry of water in the Fort Union Formation of the northern Powder River basin, southeastern Montana

USGS Publications Warehouse

Lee, Roger W.

1980-01-01

Shallow water in the coal-bearing Fort Union Formation of southeastern Montana was investigated to provide a better understanding of the geochemistry. Springs, wells less than 200 feet deep, and wells greater then 200 feet deep were observed to have different water qualities. Overall, the ground water exists as two systems: a mosaic of shallow, chemically dynamic, and localized recharge-discharge cells superimposed on a deeper, chemically static regional system. Water chemistry is highly variable in the shallow system, whereas sodium and bicarbonate waters characterize the deeper system. Within the shallow system , springs, and wells less than 200 feet deep show predominantly sodium and sulfate enrichment processes from recharge to discharge. These processes are consistent with the observed aquifer mineralogy and aqueous chemistry. However, intermittent mixing with downward moving recharge waters or upward moving deeper waters, and bacterially catalyzed sulfate reduction, may cause apparent reversals in these processes. (USGS)

Geochemistry of water in the Fort Union formation of the northern Powder River basin, southeastern Montana

USGS Publications Warehouse

Lee, Roger W.

1981-01-01

Shallow water in the coal-bearing Paleocene Fort Union Formation of southeastern Montana was investigated to provide a better understanding of its geochemistry. Springs, wells less than 200 feet deep, and wells greater than 200 feet deep were observed to have different water qualities. Overall, the ground water exists as two systems: a mosaic of shallow, chemically dynamic, and localized recharge-discharge cells superimposed on a deeper, chemically static regional system. Water chemistry is highly variable in the shallow system; whereas, waters containing sodium and bicarbonate characterize the deeper system. Within the shallow system, springs and wells less than 200 feet deep show predominantly sodium and sulfate enrichment processes from recharge to discharge. These processes are consistent with the observed aquifer mineralogy and aqueous chemistry. However, intermittent mixing with downward moving recharge waters or upward moving deeper waters, and bacterially catalyzed sulfate reduction, may cause apparent reversals in these processes.

What hydrological dynamics emerge from the interaction of land conversion and flood levee construction? Using dynamical systems models to explore the development of California's Sacramento-San Joaquin Watersheds.

NASA Astrophysics Data System (ADS)

Thompson, S. E.; Hutton, P.; Sivapalan, M.; MacVean, L. J.

2016-12-01

The hydrological impacts of land development include the simultaneous modifications of land cover, water abstraction and hydraulics. While reservoir construction and irrigation offer water managers de facto control of the hydrologic budget in the upper and middle reaches of river basins, the pattern of development in lowland areas incorporates drainage of wetlands, leveeing of flood plains, and rain-fed agriculture. The resulting hydrological function is then an emergent property of the interaction of land use change with flood control infrastructure. Using the lowland areas of California's Sacramento and San Joaquin Rivers as a motivating case study, we showed that this emergent behavior arises from two key interacting stochastic processes: one governing the water available to and used by dryland agriculture, and one governing the spatial dynamics of near-channel flooding impounded by levees. Comparable annual water balance dynamics can arise under managed and unmanaged conditions. Similarities in water balance, however, can mask large differences in seasonality and channel hydraulics.

An Nmr Study of Supercooled Water Under Nanoconfinement by Hydrophobic Surfaces

NASA Astrophysics Data System (ADS)

Ling, Yan-Chun

The main focus of this dissertation is studying the properties of bulk water, confined water, and interfacial water. The thermodynamics, dynamics and state of water are investigated by DSC and 1H NMR methods. Hydrophobic slit-shaped pores with tunable pore size from 0.5 nm to 1.6 nm are applied as confinement media in our experiments. By confining water in nanopores, we are able to cool the water lower than its homogeneous nucleation temperature 235 K at ambient pressure and access the "no man's land". Both experimental and simulation results show water has heterogeneity property, with two "phases", one is high-density liquid (HDL) "phase" which has dense-packing structure, the other is low-density liquid (LDL) "phase" which has more tetrahedral structure. At room temperature, HDL and LDL two "phases" can coexist in millisecond time scale and 10 nanometer length scale. The room temperature water structure is dominated by HDL structure. By decreasing the temperature, HDL could convert to LDL gradually. At 200 K, LDL dominates the liquid state of water. It is of importance to emphasis, for water confined in nanopores there is no crystallization above 200 K. A dynamic crossover at 225 K in the liquid state is observed in our hydrophobic system, similar to that observed in hydrophilic system. This proves such dynamic crossover is not induced by crystallization or surface effect, but originally from the intrinsic properties of water. At 190 K, we find a second change of rotational correlation time, which resembles the glassification process of supercooled confined water, suggesting a higher rotational glass transition temperature for bulk water. In the lower temperature range 145 K water. In the lower temperature range 145 K < T < 165 K, the interfacial water induced glass transition is observed. At sufficient low temperature, confinement plays an important role for the induced glass transition. We also study the properties of interfacial water by confining water in smaller hydrophobic pores. It shows the interfacial water remains liquid state at 140 K. There is an Arrhenius to Arrhenius dynamic crossover at 170 K due to the rotational motion slowing down. Comparing to bulk water, interfacial water has fast rotation but effectively immobile. Our studies thus provide a complete picture for the rather controversial supercooled region and also differentiate the properties of bulk water, confined water and interfacial water using different techniques.

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

NASA Astrophysics Data System (ADS)

Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost

2015-08-01

Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance.

Water vapor radiometry research and development phase

NASA Technical Reports Server (NTRS)

Resch, G. M.; Chavez, M. C.; Yamane, N. L.; Barbier, K. M.; Chandlee, R. C.

1985-01-01

This report describes the research and development phase for eight dual-channel water vapor radiometers constructed for the Crustal Dynamics Project at the Goddard Space Flight Center, Greenbelt, Maryland, and for the NASA Deep Space Network. These instruments were developed to demonstrate that the variable path delay imposed on microwave radio transmissions by atmospheric water vapor can be calibrated, particularly as this phenomenon affects very long baseline interferometry measurement systems. Water vapor radiometry technology can also be used in systems that involve moist air meteorology and propagation studies.

Robust Economic Control Decision Method of Uncertain System on Urban Domestic Water Supply.

PubMed

Li, Kebai; Ma, Tianyi; Wei, Guo

2018-03-31

As China quickly urbanizes, urban domestic water generally presents the circumstances of both rising tendency and seasonal cycle fluctuation. A robust economic control decision method for dynamic uncertain systems is proposed in this paper. It is developed based on the internal model principle and pole allocation method, and it is applied to an urban domestic water supply system with rising tendency and seasonal cycle fluctuation. To achieve this goal, first a multiplicative model is used to describe the urban domestic water demand. Then, a capital stock and a labor stock are selected as the state vector, and the investment and labor are designed as the control vector. Next, the compensator subsystem is devised in light of the internal model principle. Finally, by using the state feedback control strategy and pole allocation method, the multivariable robust economic control decision method is implemented. The implementation with this model can accomplish the urban domestic water supply control goal, with the robustness for the variation of parameters. The methodology presented in this study may be applied to the water management system in other parts of the world, provided all data used in this study are available. The robust control decision method in this paper is also applicable to deal with tracking control problems as well as stabilization control problems of other general dynamic uncertain systems.

Robust Economic Control Decision Method of Uncertain System on Urban Domestic Water Supply

PubMed Central

Li, Kebai; Ma, Tianyi; Wei, Guo

2018-01-01

As China quickly urbanizes, urban domestic water generally presents the circumstances of both rising tendency and seasonal cycle fluctuation. A robust economic control decision method for dynamic uncertain systems is proposed in this paper. It is developed based on the internal model principle and pole allocation method, and it is applied to an urban domestic water supply system with rising tendency and seasonal cycle fluctuation. To achieve this goal, first a multiplicative model is used to describe the urban domestic water demand. Then, a capital stock and a labor stock are selected as the state vector, and the investment and labor are designed as the control vector. Next, the compensator subsystem is devised in light of the internal model principle. Finally, by using the state feedback control strategy and pole allocation method, the multivariable robust economic control decision method is implemented. The implementation with this model can accomplish the urban domestic water supply control goal, with the robustness for the variation of parameters. The methodology presented in this study may be applied to the water management system in other parts of the world, provided all data used in this study are available. The robust control decision method in this paper is also applicable to deal with tracking control problems as well as stabilization control problems of other general dynamic uncertain systems. PMID:29614749

Assessing predictability of a hydrological stochastic-dynamical system

NASA Astrophysics Data System (ADS)

Gelfan, Alexander

2014-05-01

The water cycle includes the processes with different memory that creates potential for predictability of hydrological system based on separating its long and short memory components and conditioning long-term prediction on slower evolving components (similar to approaches in climate prediction). In the face of the Panta Rhei IAHS Decade questions, it is important to find a conceptual approach to classify hydrological system components with respect to their predictability, define predictable/unpredictable patterns, extend lead-time and improve reliability of hydrological predictions based on the predictable patterns. Representation of hydrological systems as the dynamical systems subjected to the effect of noise (stochastic-dynamical systems) provides possible tool for such conceptualization. A method has been proposed for assessing predictability of hydrological system caused by its sensitivity to both initial and boundary conditions. The predictability is defined through a procedure of convergence of pre-assigned probabilistic measure (e.g. variance) of the system state to stable value. The time interval of the convergence, that is the time interval during which the system losses memory about its initial state, defines limit of the system predictability. The proposed method was applied to assess predictability of soil moisture dynamics in the Nizhnedevitskaya experimental station (51.516N; 38.383E) located in the agricultural zone of the central European Russia. A stochastic-dynamical model combining a deterministic one-dimensional model of hydrothermal regime of soil with a stochastic model of meteorological inputs was developed. The deterministic model describes processes of coupled heat and moisture transfer through unfrozen/frozen soil and accounts for the influence of phase changes on water flow. The stochastic model produces time series of daily meteorological variables (precipitation, air temperature and humidity), whose statistical properties are similar to those of the corresponding series of the actual data measured at the station. Beginning from the initial conditions and being forced by Monte-Carlo generated synthetic meteorological series, the model simulated diverging trajectories of soil moisture characteristics (water content of soil column, moisture of different soil layers, etc.). Limit of predictability of the specific characteristic was determined through time of stabilization of variance of the characteristic between the trajectories, as they move away from the initial state. Numerical experiments were carried out with the stochastic-dynamical model to analyze sensitivity of the soil moisture predictability assessments to uncertainty in the initial conditions, to determine effects of the soil hydraulic properties and processes of soil freezing on the predictability. It was found, particularly, that soil water content predictability is sensitive to errors in the initial conditions and strongly depends on the hydraulic properties of soil under both unfrozen and frozen conditions. Even if the initial conditions are "well-established", the assessed predictability of water content of unfrozen soil does not exceed 30-40 days, while for frozen conditions it may be as long as 3-4 months. The latter creates opportunity for utilizing the autumn water content of soil as the predictor for spring snowmelt runoff in the region under consideration.

TES buffer-induced phase separation of aqueous solutions of several water-miscible organic solvents at 298.15 K: phase diagrams and molecular dynamic simulations.

PubMed

Taha, Mohamed; Lee, Ming-Jer

2013-06-28

Water and the organic solvents tetrahydrofuran, 1,3-dioxolane, 1,4-dioxane, 1-propanol, 2-propanol, tert-butanol, acetonitrile, or acetone are completely miscible in all proportions at room temperature. Here, we present new buffering-out phase separation systems that the above mentioned organic aqueous solutions can be induced to form two liquid phases in the presence of a biological buffer 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid (TES). The lower liquid phase is rich in water and buffer, and the upper phase is organic rich. This observation has both practical and mechanistic interests. The phase diagrams of these systems were constructed by experimental measurements at ambient conditions. Molecular dynamic (MD) simulations were performed for TES + water + THF system to understand the interactions between TES, water, and organic solvent at molecular level. Several composition-sets for this system, beyond and inside the liquid-liquid phase-splitting region, have been simulated. Interestingly, the MD simulation for compositions inside the phase separation region showed that THF molecules are forced out from the water network to start forming a new liquid phase. The hydrogen-bonds, hydrogen-bonds lifetimes, hydrogen-bond energies, radial distribution functions, coordination numbers, the electrostatic interactions, and the van der Waals interactions between the different pairs have been calculated. Additionally, MD simulations for TES + water + tert-butanol∕acetonitrile∕acetone phase separation systems were simulated. The results from MD simulations provide an explanation for the buffering-out phenomena observed in [TES + water + organic solvent] systems by a mechanism controlled by the competitive interactions of the buffer and the organic solvent with water. The molecular mechanism reported here is helpful for designing new benign separation materials.

Dynamic modelling of a forward osmosis-nanofiltration integrated process for treating hazardous wastewater.

PubMed

Pal, Parimal; Das, Pallabi; Chakrabortty, Sankha; Thakura, Ritwik

2016-11-01

Dynamic modelling and simulation of a nanofiltration-forward osmosis integrated complete system was done along with economic evaluation to pave the way for scale up of such a system for treating hazardous pharmaceutical wastes. The system operated in a closed loop not only protects surface water from the onslaught of hazardous industrial wastewater but also saves on cost of fresh water by turning wastewater recyclable at affordable price. The success of dynamic modelling in capturing the relevant transport phenomena is well reflected in high overall correlation coefficient value (R 2  > 0.98), low relative error (<0.1) and Willmott d-index (<0.95). The system could remove more than 97.5 % chemical oxygen demand (COD) from real pharmaceutical wastewater having initial COD value as high as 3500 mg/L while ensuring operation of the forward osmosis loop at a reasonably high flux of 56-58 l per square meter per hour.

Quantitative and qualitative synthesis of socio-hydrological research

NASA Astrophysics Data System (ADS)

Xu, L.; Gober, P.; Wheater, H. S.; Kajikawa, Y.

2017-12-01

The challenge of climate change adaptation has raised awareness of the feedbacks and interconnections in complex human-natural coupled water systems. This has reinforced the call for a socio-hydrological approach to better understand, and represent in models, the associated system dynamics. Such models can potentially provide the tools to link knowledge about complex water systems to decision-making and policy frameworks. Socio-hydrology, as the subfield of human-natural coupled systems analysis, has been dramatically developed in the past few years. The purpose of this study is to empirically examine work that has been framed under the umbrella of socio-hydrology, to provide insights into the participants and their disciplinary perspectives, and to draw conclusions about where the field is headed. In doing so, we used a combined quantitative and qualitative approach to synthesise current knowledge of socio-hydrology and to propose some promising future directions in this subfield of water sciences. The general statistics of the existing literature showed that socio-hydrological research has become an emerging topic and is drawing more concern and engagement of hydrologists. However, the participation of social scientists is inadequate and greater cross-disciplinary integration is desirable. Current concerns in this subfield of water research centre on two basic challenges: (1) the need to embrace the social dimensions of water-related risks, and (2) the importance of interactions and feedbacks in dynamic socio-hydrological systems. A third challenge identified here relates to the large-scale implications of 1) and 2) above, i.e. virtual water flows as a mechanism to track the human use of water at the global scale. Accordingly, we propose five potential directions with regard to socio-hydrological models, interdisciplinary collaboration and transdisciplinary studies, the science-policy interface, resilience in socio-hydrological systems, and data sharing for human-water system studies.

Inter-compartmental transport of organophosphate and pyrethroid pesticides in South China: implications for a regional risk assessment.

PubMed

Li, Huizhen; Wei, Yanli; Lydy, Michael J; You, Jing

2014-07-01

The dynamic flux of an organophosphate and four pyrethroid pesticides was determined in an air-(soil)-water-sediment system based on monitoring data from Guangzhou, China. The total air-water flux, including air-water gaseous exchange and atmospheric deposition, showed deposition from air to water for chlorpyrifos, bifenthrin and cypermethrin, but volatilization for lambda-cyhalothrin and permethrin. The transport of the pesticides from overlying water to sediment suggested that sediment acted as a sink for the pesticides. Additionally, distinct annual atmospheric depositional fluxes between legacy and current-use pesticides suggested the role of consumer usage in their transport throughout the system. Finally, pesticide toxicity was estimated from annual air-water-sediment flux within an urban stream in Guangzhou. A dynamic flux-based risk assessment indicated that inter-compartmental transport of chlorpyrifos decreased its atmospheric exposure, but had little influence on its aquatic toxicity. Instead, water-to-sediment transport of pyrethroids increased their sediment toxicity, which was supported by previously reported toxicity data. Copyright © 2014 Elsevier Ltd. All rights reserved.

Dynamic Performance of High Bypass Ratio Turbine Engines With Water Ingestion

NASA Technical Reports Server (NTRS)

Murthy, S. N. B.

1996-01-01

The research on dynamic performance of high bypass turbofan engines includes studies on inlets, turbomachinery and the total engine system operating with air-water mixture; the water may be in vapor, droplet, or film form, and their combinations. Prediction codes (WISGS, WINCOF, WINCOF-1, WINCLR, and Transient Engine Performance Code) for performance changes, as well as changes in blade-casing clearance, have been established and demonstrated in application to actual, generic engines. In view of the continuous changes in water distribution in turbomachinery, the performance of both components and the total engine system must be determined in a time-dependent mode; hence, the determination of clearance changes also requires a time-dependent approach. In general, the performance and clearances changes cannot be scaled either with respect to operating or ingestion conditions. Removal of water prior to phase change is the most effective means of avoiding ingestion effects. Sufficient background has been established to perform definitive, full scale tests on a set of components and a complete engine to establish engine control and operability with various air-water vapor-water mixtures.

Some perspective decisions for the regeneration system equipment of the thermal and nuclear power plants decreasing the probability of water ingress into the turbine and rotor acceleration by return steam flow

NASA Astrophysics Data System (ADS)

Trifonov, N. N.; Svyatkin, F. A.; Sintsova, T. G.; Ukhanova, M. G.; Yesin, S. B.; Nikolayenkova, E. K.; Yurchenko, A. Yu.; Grigorieva, E. B.

2016-03-01

The regeneration system heaters are one of the sources of possible ingress of the water into the turbine. The water penetrates into the turbine either at the heaters overflow or with the return flow of steam generated when the water being in the heater boils up in the dynamic operation modes or at deenergization of the power-generating unit. The return flow of steam and water is dangerous to the turbine blades and can result in the rotor acceleration. The known protective devices used to prevent the overflow of the low-pressure and high-pressure heaters (LPH and HPH), of the horizontal and vertical heaters of heating-system water (HWH and VWH), as well as of the deaerators and low-pressure mixing heaters (LPMH) were considered. The main protective methods of the steam and water return flows supplied by the heaters in dynamic operation modes or at deenergization of the power-generating unit are described. Previous operating experience shows that the available protections do not fully prevent water ingress into the turbine and the rotor acceleration and, therefore, the development of measures to decrease the possibility of ingress of the water into the turbine is an actual problem. The measures allowing eliminating or reducing the water mass in the heaters are expounded; some of them were designed by the specialists of OAO Polzunov Scientific and Development Association on Research and Design of Power Equipment (NPO CKTI) and are efficiently introduced at heat power plants and nuclear power plants. The suggested technical solutions allow reducing the possibility of the water ingress into the turbine and rotor acceleration by return steam flow in the dynamic operation modes or in the case of power generating unit deenergization. Some of these solutions have been tested in experimental-industrial exploitation and can be used in industry.

Continuous flow Overhauser dynamic nuclear polarization of water in the fringe field of a clinical magnetic resonance imaging system for authentic image contrast

PubMed Central

Lingwood, Mark D.; Siaw, Ting Ann; Sailasuta, Napapon; Ross, Brian D.; Bhattacharya, Pratip; Han, Songi

2016-01-01

We describe and demonstrate a system to generate hyperpolarized water in the 0.35 T fringe field of a clinical 1.5 T whole-body magnetic resonance imaging (MRI) magnet. Once generated, the hyperpolarized water is quickly and continuously transferred from the 0.35 T fringe to the 1.5 T center field of the same magnet for image acquisition using standard MRI equipment. The hyperpolarization is based on Overhauser dynamic nuclear polarization (DNP), which effectively and quickly transfers the higher spin polarization of free radicals to nuclear spins at ambient temperatures. We visualize the dispersion of hyperpolarized water as it flows through water-saturated systems by utilizing an observed −15 fold DNP signal enhancement with respect to the unenhanced 1H MRI signal of water at 1.5 T. The experimental DNP apparatus presented here is readily portable and can be brought to and used with any conventional unshielded MRI system. A new method of immobilizing radicals to gel beads via polyelectrolyte linker arms is described, which led to superior flow Overhauser DNP performance compared to previously presented gels. We discuss the general applicability of Overhauser DNP hyperpolarization of water and aqueous solutions in the fringe field of commercially available magnets with central fields up to 4.7 Tesla. PMID:20541445

Changes in vegetative communities and water table dynamics following timber harvesting in small headwater streams

Treesearch

B. Choi; J.C. Dewey; J. A. Hatten; A.W. Ezell; Z. Fan

2012-01-01

In order to better understand the relationship between vegetation communities and water table in the uppermost portions (ephemeral–intermittent streams) of headwater systems, seasonal plot-based field characterizations of vegetation were used in conjunction with monthly water table measurements. Vegetation, soils, and water table data were examined to determine...

Where does the water come from? Examining water stable isotopes across river basins

EPA Science Inventory

Global warming is expected to dramatically alter the timing and quantity of water within the nation’s river systems; however, these impacts will be heterogeneous both within river basins and across regions. A detailed understanding of the spatial and temporal dynamics of wa...

A dynamic gravimetric standard for trace water.

PubMed

Brewer, P J; Goody, B A; Woods, P T; Milton, M J T

2011-10-01

A system for generating traceable reference standards of water vapor at trace levels between 5 and 2000 nmol/mol has been developed. It can provide different amount fractions of trace water vapor by using continuous accurate measurements of mass loss from a permeation device coupled with a dilution system based on an array of critical flow orifices. An estimated relative expanded uncertainty of ±2% has been achieved for most amount fractions generated. The system has been used in an international comparison and demonstrates excellent comparability with National Metrology Institutes maintaining standards of water vapor in this range using other methods.

Nonlinear predictive control for durability enhancement and efficiency improvement in a fuel cell power system

NASA Astrophysics Data System (ADS)

Luna, Julio; Jemei, Samir; Yousfi-Steiner, Nadia; Husar, Attila; Serra, Maria; Hissel, Daniel

2016-10-01

In this work, a nonlinear model predictive control (NMPC) strategy is proposed to improve the efficiency and enhance the durability of a proton exchange membrane fuel cell (PEMFC) power system. The PEMFC controller is based on a distributed parameters model that describes the nonlinear dynamics of the system, considering spatial variations along the gas channels. Parasitic power from different system auxiliaries is considered, including the main parasitic losses which are those of the compressor. A nonlinear observer is implemented, based on the discretised model of the PEMFC, to estimate the internal states. This information is included in the cost function of the controller to enhance the durability of the system by means of avoiding local starvation and inappropriate water vapour concentrations. Simulation results are presented to show the performance of the proposed controller over a given case study in an automotive application (New European Driving Cycle). With the aim of representing the most relevant phenomena that affects the PEMFC voltage, the simulation model includes a two-phase water model and the effects of liquid water on the catalyst active area. The control model is a simplified version that does not consider two-phase water dynamics.

Climate change and drinking water production in The Netherlands: a flexible approach.

PubMed

Ramaker, T A B; Meuleman, A F M; Bernhardi, L; Cirkel, G

2005-01-01

Climate change increases water system dynamics through temperature changes, changes in precipitation patterns, evaporation, water quality and water storage in ice packs. Water system dependent economical stakeholders, such as drinking water companies in The Netherlands, have to cope with consequences of climate change, e.g. floods and water shortages in river systems, upconing brackish ground water, salt water intrusion, increasing peak demands and microbiological activity. In the past decades, however, both water systems and drinking water production have become more and more inflexible; water systems have been heavily regulated and the drinking water supply has grown into an inflexible, but cheap and reliable, system. Flexibility and adaptivity are solutions to overcome climate change related consequences. Flexible adaptive strategies for drinking water production comprise new sources for drinking water production, application of storage concepts in the short term, and a redesign of large centralised systems, including flexible treatment plants, in the long term. Transition to flexible concepts will take decades because investment depreciation periods of assets are long. This implies that long-term strategies within an indicated time path have to be developed. These strategies must be based on thorough knowledge of current assets to seize opportunities for change.

Kyiv Small Rivers in Metropolis Water Objects System

NASA Astrophysics Data System (ADS)

Krelshteyn, P.; Dubnytska, M.

2017-12-01

The article answers the question, what really are the small underground rivers with artificial watercourses: water bodies or city engineering infrastructure objects? The place of such rivers in metropolis water objects system is identified. The ecological state and the degree of urbanization of small rivers, as well as the dynamics of change in these indicators are analysed on the Kiev city example with the help of water objects cadastre. It was found that the registration of small rivers in Kyiv city is not conducted, and the summary information on such water objects is absent and is not taken into account when making managerial decisions at the urban level. To solve this problem, we propose to create some water bodies accounting system (water cadastre).

Hydration-Dependent Dynamical Modes in Xyloglucan from Molecular Dynamics Simulation of 13C NMR Relaxation Times and Their Distributions.

PubMed

Chen, Pan; Terenzi, Camilla; Furó, István; Berglund, Lars A; Wohlert, Jakob

2018-05-15

Macromolecular dynamics in biological systems, which play a crucial role for biomolecular function and activity at ambient temperature, depend strongly on moisture content. Yet, a generally accepted quantitative model of hydration-dependent phenomena based on local relaxation and diffusive dynamics of both polymer and its adsorbed water is still missing. In this work, atomistic-scale spatial distributions of motional modes are calculated using molecular dynamics simulations of hydrated xyloglucan (XG). These are shown to reproduce experimental hydration-dependent 13 C NMR longitudinal relaxation times ( T 1 ) at room temperature, and relevant features of their broad distributions, which are indicative of locally heterogeneous polymer reorientational dynamics. At low hydration, the self-diffusion behavior of water shows that water molecules are confined to particular locations in the randomly aggregated XG network while the average polymer segmental mobility remains low. Upon increasing water content, the hydration network becomes mobile and fully accessible for individual water molecules, and the motion of hydrated XG segments becomes faster. Yet, the polymer network retains a heterogeneous gel-like structure even at the highest level of hydration. We show that the observed distribution of relaxations times arises from the spatial heterogeneity of chain mobility that in turn is a result of heterogeneous distribution of water-chain and chain-chain interactions. Our findings contribute to the picture of hydration-dependent dynamics in other macromolecules such as proteins, DNA, and synthetic polymers, and hold important implications for the mechanical properties of polysaccharide matrixes in plants and plant-based materials.

Translational diffusion of water inside hydrophobic carbon micropores studied by neutron spectroscopy and molecular dynamics simulation

DOE PAGES

Diallo, S. O.; Vlcek, L.; Mamontov, E.; ...

2015-02-17

When water molecules are confined to nanoscale spacings, such as in the nanometer-size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures (~150 K), leading to a metastable liquid state with remarkable physical properties. Here we have investigated the ambient pressure diffusive dynamics of water in microporous Kynol ACF-10 (average pore size ~11.6 Å, with primarily slit-like pores) from temperature T = 280 K in its stable liquid state down to T = 230 K into the metastable supercooled phase. The observed characteristic relaxation times and diffusion coefficients are found to be, respectively, higher and lower than those in bulk water, indicating a slowing down of the water mobility with decreasing temperature. The observed temperature-dependent average relaxation time (more » $${{\\tau}}$$) when compared to previous findings indicate that it is the width of the slit pores-not their curvature-that primarily affects the dynamics of water for pore sizes larger than 10 Å. The experimental observations are compared to complementary molecular dynamics simulations of a model system, in which we studied the diffusion of water within the 11.6 Å gap of two parallel graphene sheets. We find generally a reasonable agreement between the observed and calculated relaxation times at the low momentum transfer Q (Q ≤ 0.9 Å -1). At high Q, however, where localized dynamics becomes relevant, this ideal system does not satisfactorily reproduce the measurements. Consequently, the simulations are compared to the experiments at low Q, where the two can be best reconciled. The best agreement is obtained for the diffusion parameter D associated with the hydrogen-site when a representative stretched exponential function, rather than the standard bimodal exponential model, is used to parametrize the self-correlation function I (Q,t).« less

Static dielectric constant of water within a bilayer using recent water models: a molecular dynamics study

NASA Astrophysics Data System (ADS)

Meneses-Juárez, Efrain; Rivas-Silva, Juan Francisco; González-Melchor, Minerva

2018-05-01

The water confined within a surfactant bilayer is studied using different water models via molecular dynamics simulations. We considered four representative rigid models of water: the SPC/E and the TIP4P/2005, which are commonly used in numerical calculations and the more recent TIP4Q and SPC/ε models, developed to reproduce the dielectric behaviour of pure water. The static dielectric constant of the confined water was analyzed as a function of the temperature for the four models. In all cases it decreases as the temperature increases. Additionally, the static dielectric constant of the bilayer-water system was estimated through its expression in terms of the fluctuations in the total dipole moment, usually applied for isotropic systems. The estimated dielectric was compared with the available experimental data. We found that the TIP4Q and the SPC/ε produce closer values to the experimental data than the other models, particularly at room temperature. It was found that the probability of finding the sodium ion close to the head of the surfactant decreases as the temperature increases, thus the head of the surfactant is more exposed to the interaction with water when the temperature is higher.

The role of water content in triboelectric charging of wind-blown sand.

PubMed

Gu, Zhaolin; Wei, Wei; Su, Junwei; Yu, Chuck Wah

2013-01-01

Triboelectric charging is common in desert sandstorms and dust devils on Earth; however, it remains poorly understood. Here we show a charging mechanism of sands with the adsorbed water on micro-porous surface in wind-blown sand based on the fact that water content is universal but usually a minor component in most particle systems. The triboelectric charging could be resulted due to the different mobility of H(+)/OH(-) between the contacting sands with a temperature difference. Computational fluid dynamics (CFD) and discrete element method (DEM) were used to demonstrate the dynamics of the sand charging. The numerically simulated charge-to-mass ratios of sands and electric field strength established in wind tunnel agreed well with the experimental data. The charging mechanism could provide an explanation for the charging process of all identical granular systems with water content, including Martian dust devils, wind-blown snow, even powder electrification in industrial processes.

Interior ice/mineral/water interface dynamics (Invited)

NASA Astrophysics Data System (ADS)

Rempel, A. W.

2009-12-01

The search for life begins with the search for liquid water. In our solar system, persistent water reservoirs are invariably found together with ice. On Earth, organisms have evolved to thrive at sub-zero temperatures in ice-bound habitats that have numerous analogues throughout our solar system and beyond. To assess the potential for life requires a thorough investigation of the dynamic interactions within these deposits. Well-established thermodynamic principles govern the stable coexistence of premelted liquid at the interface between ice and other minerals. Foreign constituents are efficiently rejected from the ice crystal lattice and are concentrated in residual liquid regions instead. This gains added importance with the recognition that the most fundamental requirements for survival include a food source and the removal of waste. This talk reviews the astrobiological implications of the availability, behavior, and properties of liquid water in association with the interiors of icy bodies and ice-mineral interfacial regions.

The role of water content in triboelectric charging of wind-blown sand

PubMed Central

Gu, Zhaolin; Wei, Wei; Su, Junwei; Yu, Chuck Wah

2013-01-01

Triboelectric charging is common in desert sandstorms and dust devils on Earth; however, it remains poorly understood. Here we show a charging mechanism of sands with the adsorbed water on micro-porous surface in wind-blown sand based on the fact that water content is universal but usually a minor component in most particle systems. The triboelectric charging could be resulted due to the different mobility of H+/OH− between the contacting sands with a temperature difference. Computational fluid dynamics (CFD) and discrete element method (DEM) were used to demonstrate the dynamics of the sand charging. The numerically simulated charge-to-mass ratios of sands and electric field strength established in wind tunnel agreed well with the experimental data. The charging mechanism could provide an explanation for the charging process of all identical granular systems with water content, including Martian dust devils, wind-blown snow, even powder electrification in industrial processes. PMID:23434920

Flexible and adaptive water systems operations through more informed and dynamic decisions

NASA Astrophysics Data System (ADS)

Castelletti, A.; Giuliani, M.

2016-12-01

Timely adapting the operations of water systems to be resilient against rapid changes in both hydroclimatic and socioeconomic forcing is generally recommended as a part of planning and managing water resources under uncertain futures. A great opportunity to make the operations more flexible and adaptive is offered by the unprecedented amount of information that is becoming available to water system operators, providing a wide range of data at increasingly higher temporal and spatial resolution. Yet, many water systems are still operated using very simple information systems, typically based on basic statistical analysis and the operator's experience. In this work, we discuss the potential offered by incorporating improved information to enhance water systems operation and increase their ability of adapting to different external conditions and resolving potential conflicts across sectors. In particular, we focus on the use of different variables associated to different dynamics of the system (slow and fast) diversely impacting the operating objectives on the short-, medium- and long-term. The multi-purpose operations of the Hoa Binh reservoir in the Red River Basin (Vietnam) is used to demonstrate our approach. Numerical results show that our procedure is able to automatically select the most valuable information for improving the Hoa Binh operations and mitigating the conflict between short-term objectives, i.e. hydropower production and flood control. Moreover, we also successfully identify low-frequency climate information associated to El-Nino Southern Oscillation for improving the performance in terms of long-term objectives, i.e. water supply. Finally, we assess the value of better informing operational decisions for adapting the system operations to changing conditions by considering different climate change projections.

An Alternative Approach to the Operation of Multinational Reservoir Systems: Application to the Amistad & Falcon System (Lower Rio Grande/Rí-o Bravo)

NASA Astrophysics Data System (ADS)

Serrat-Capdevila, A.; Valdes, J. B.

2005-12-01

An optimization approach for the operation of international multi-reservoir systems is presented. The approach uses Stochastic Dynamic Programming (SDP) algorithms, both steady-state and real-time, to develop two models. In the first model, the reservoirs and flows of the system are aggregated to yield an equivalent reservoir, and the obtained operating policies are disaggregated using a non-linear optimization procedure for each reservoir and for each nation water balance. In the second model a multi-reservoir approach is applied, disaggregating the releases for each country water share in each reservoir. The non-linear disaggregation algorithm uses SDP-derived operating policies as boundary conditions for a local time-step optimization. Finally, the performance of the different approaches and methods is compared. These models are applied to the Amistad-Falcon International Reservoir System as part of a binational dynamic modeling effort to develop a decision support system tool for a better management of the water resources in the Lower Rio Grande Basin, currently enduring a severe drought.

Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics.

PubMed

Erban, Radek

2016-02-01

Molecular dynamics (MD) simulations of ions (K + , Na + , Ca 2+ and Cl - ) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and parametrized using MD simulations. It is given as a system of coupled stochastic and ordinary differential equations, describing the ion position, velocity and acceleration. The stochastic coarse-grained model provides an intermediate description between all-atom MD simulations and Brownian dynamics (BD) models. It is used to develop a multiscale method which uses all-atom MD simulations in parts of the computational domain and (less detailed) BD simulations in the remainder of the domain.

Coupling between the Dynamics of Water and Surfactants in Lyotropic Liquid Crystals

DOE PAGES

McDaniel, Jesse G.; Yethiraj, Arun

2017-04-26

Bilayers composed of lipid or surfactant molecules are central to biological membranes and lamellar lyotropic liquid crystalline (LLC) phases. Common to these systems are phases that exhibit either ordered or disordered packing of the hydrophobic tails. In this work, we study the impact of surfactant ordering, i.e., disordered L α and ordered L β LLC phases, on the dynamics of water and sodium ions in the lamellar phases of dicarboxylate gemini surfactants. We study the different phases at identical hydration levels by changing the length of the hydrophobic tails; surfactants with shorter tails form L α phases and those withmore » longer tails form L β phases. We find that the L α phases exhibit lower density and greater compressibility than the L β phases, with a hydration-dependent headgroup surface area. These structural differences significantly affect the relative dynamic properties of the phases, primarily the mobility of the surfactant molecules tangential to the bilayer surface, as well as the rates of water and ion diffusion. We find ~20–50% faster water diffusion in the L α phases compared to the L β phases, with the differences most pronounced at low hydration. This coupling between water dynamics and surfactant mobility is verified using additional simulations in which the surfactant tails are frozen. Our study indicates that gemini surfactant LLCs provide an important prototypical system for characterizing properties shared with more complex biological lipid membranes.« less

Moving sociohydrology forward: a synthesis across studies

NASA Astrophysics Data System (ADS)

Troy, T. J.; Konar, M.; Srinivasan, V.; Thompson, S.

2015-03-01

Sociohydrology is the study of coupled human-water systems with the premise that water and human systems co-evolve, often with two-way coupling. A recent special issue in HESS/ESD, "Predictions under change: water, earth, and biota in the Anthropocene", includes a number of sociohydrologic publications that allow for a survey of the current state of understanding of sociohydrology and the coupled system dynamics and feedbacks, the research methodologies available, and the norms and ethics involved in studying sociohydrologic systems. Although sociohydrology is concerned with coupled human-water systems, it is critical to consider the sociohydrologic system as embedded in a larger, complex social-ecological system through which human-water feedbacks can occur and from which the sociohydrologic system cannot be isolated. As such, sociohydrology can draw on tools developed in the social-ecological and complex systems literature to further our sociohydrologic knowledge, and this is identified as a ripe area of future research.

G189A analytical simulation of the RITE Integrated Waste Management-Water System

NASA Technical Reports Server (NTRS)

Coggi, J. V.; Clonts, S. E.

1974-01-01

This paper discusses the computer simulation of the Integrated Waste Management-Water System Using Radioisotopes for Thermal Energy (RITE) and applications of the simulation. Variations in the system temperature and flows due to particular operating conditions and variations in equipment heating loads imposed on the system were investigated with the computer program. The results were assessed from the standpoint of the computed dynamic characteristics of the system and the potential applications of the simulation to system development and vehicle integration.

Molecular dynamics simulation studies of caffeine aggregation in aqueous solution.

PubMed

Tavagnacco, Letizia; Schnupf, Udo; Mason, Philip E; Saboungi, Marie-Louise; Cesàro, Attilio; Brady, John W

2011-09-22

Molecular dynamics simulations were carried out on a system of eight independent caffeine molecules in a periodic box of water at 300 K, representing a solution near the solubility limit for caffeine at room temperature, using a newly developed CHARMM-type force field for caffeine in water. Simulations were also conducted for single caffeine molecules in water using two different water models (TIP3P and TIP4P). Water was found to structure in a complex fashion around the planar caffeine molecules, which was not sensitive to the water model used. As expected, extensive aggregation of the caffeine molecules was observed, with the molecules stacking their flat faces against one another like coins, with their methylene groups staggered to avoid steric clashes. A dynamic equilibrum was observed between large n-mers, including stacks with all eight solute molecules, and smaller clusters, with the calculated osmotic coefficient being in acceptable agreement with the experimental value. The insensitivity of the results to water model and the congruence with experimental thermodynamic data suggest that the observed stacking interactions are a realistic representation of the actual association mechanism in aqueous caffeine solutions.

Probe conformational dynamics of proteins in aqueous solutions by terahertz spectroscopy

NASA Astrophysics Data System (ADS)

Vinh, Nguyen Q.

2016-10-01

Proteins solvated in their biologically milieu are expected to exhibit strong absorption in the terahertz frequencies, that contain information on their global and sub-global collective vibrational modes (conformational dynamics) and global dynamic correlations among solvent water and proteins. The dynamics play an important role in enzymatic activities of proteins, but obtaining an accurate and quantitative pictures of these activities, however, is challenging due to the strong absorption of water. In response, we have developed the world's highest precision, highest sensitivity terahertz-frequency domain spectrometer and a standard terahertz-time domain system to probe the collective dynamics of proteins in aqueous solutions. Operating over the frequency range from 5 GHz up to 3 THz, our spectrometers provide an unparalleled ability to probe directly such questions as the hydration level, the dynamics of water and hydrated proteins over the 100 fs to 1 ns timescale. Employing an effective medium approximation to describe the complex dielectric response of the solvated proteins in solution we find that proteins are surrounded by a loosely and tightly held layers of water molecules that behave as if they are an integral part of the protein. The number of water molecules in the protein hydration shells varies with proteins, which can tell us the average surface structure of proteins. These measurements shed light on the macromolecular motions of proteins in their biologically relevant environment.

A Simple System for Observing Dynamic Phase Equilibrium via an Inquiry-Based Laboratory or Demonstration

ERIC Educational Resources Information Center

Cloonan, Carrie A.; Andrew, Julie A.; Nichol, Carolyn A.; Hutchinson, John S.

2011-01-01

This article describes an activity that can be used as an inquiry-based laboratory or demonstration for either high school or undergraduate chemistry students to provide a basis for understanding both vapor pressure and the concept of dynamic phase equilibrium. The activity includes a simple setup to create a closed system of only water liquid and…

Deciphering complex dynamics of water counteraction around secondary structural elements of allosteric protein complex: Case study of SAP-SLAM system in signal transduction cascade

NASA Astrophysics Data System (ADS)

Samanta, Sudipta; Mukherjee, Sanchita

2018-01-01

The first hydration shell of a protein exhibits heterogeneous behavior owing to several attributes, majorly local polarity and structural flexibility as revealed by solvation dynamics of secondary structural elements. We attempt to recognize the change in complex water counteraction generated due to substantial alteration in flexibility during protein complex formation. The investigation is carried out with the signaling lymphocytic activation molecule (SLAM) family of receptors, expressed by an array of immune cells, and interacting with SLAM-associated protein (SAP), composed of one SH2 domain. All atom molecular dynamics simulations are employed to the aqueous solutions of free SAP and SLAM-peptide bound SAP. We observed that water dynamics around different secondary structural elements became highly affected as well as nicely correlated with the SLAM-peptide induced change in structural rigidity obtained by thermodynamic quantification. A few instances of contradictory dynamic features of water to the change in structural flexibility are explained by means of occluded polar residues by the peptide. For βD, EFloop, and BGloop, both structural flexibility and solvent accessibility of the residues confirm the obvious contribution. Most importantly, we have quantified enhanced restriction in water dynamics around the second Fyn-binding site of the SAP due to SAP-SLAM complexation, even prior to the presence of Fyn. This observation leads to a novel argument that SLAM induced more restricted water molecules could offer more water entropic contribution during the subsequent Fyn binding and provide enhanced stability to the SAP-Fyn complex in the signaling cascade. Finally, SLAM induced water counteraction around the second binding site of the SAP sheds light on the allosteric property of the SAP, which becomes an integral part of the underlying signal transduction mechanism.

Deciphering complex dynamics of water counteraction around secondary structural elements of allosteric protein complex: Case study of SAP-SLAM system in signal transduction cascade.

PubMed

Samanta, Sudipta; Mukherjee, Sanchita

2018-01-28

The first hydration shell of a protein exhibits heterogeneous behavior owing to several attributes, majorly local polarity and structural flexibility as revealed by solvation dynamics of secondary structural elements. We attempt to recognize the change in complex water counteraction generated due to substantial alteration in flexibility during protein complex formation. The investigation is carried out with the signaling lymphocytic activation molecule (SLAM) family of receptors, expressed by an array of immune cells, and interacting with SLAM-associated protein (SAP), composed of one SH2 domain. All atom molecular dynamics simulations are employed to the aqueous solutions of free SAP and SLAM-peptide bound SAP. We observed that water dynamics around different secondary structural elements became highly affected as well as nicely correlated with the SLAM-peptide induced change in structural rigidity obtained by thermodynamic quantification. A few instances of contradictory dynamic features of water to the change in structural flexibility are explained by means of occluded polar residues by the peptide. For βD, EFloop, and BGloop, both structural flexibility and solvent accessibility of the residues confirm the obvious contribution. Most importantly, we have quantified enhanced restriction in water dynamics around the second Fyn-binding site of the SAP due to SAP-SLAM complexation, even prior to the presence of Fyn. This observation leads to a novel argument that SLAM induced more restricted water molecules could offer more water entropic contribution during the subsequent Fyn binding and provide enhanced stability to the SAP-Fyn complex in the signaling cascade. Finally, SLAM induced water counteraction around the second binding site of the SAP sheds light on the allosteric property of the SAP, which becomes an integral part of the underlying signal transduction mechanism.

Integrating the social sciences to understand human-water dynamics

NASA Astrophysics Data System (ADS)

Carr, G.; Kuil, L., Jr.

2017-12-01

Many interesting and exciting socio-hydrological models have been developed in recent years. Such models often aim to capture the dynamic interplay between people and water for a variety of hydrological settings. As such, peoples' behaviours and decisions are brought into the models as drivers of and/or respondents to the hydrological system. To develop and run such models over a sufficiently long time duration to observe how the water-human system evolves the human component is often simplified according to one or two key behaviours, characteristics or decisions (e.g. a decision to move away from a drought or flood area; a decision to pump groundwater, or a decision to plant a less water demanding crop). To simplify the social component, socio-hydrological modellers often pull knowledge and understanding from existing social science theories. This requires them to negotiate complex territory, where social theories may be underdeveloped, contested, dynamically evolving, or case specific and difficult to generalise or upscale. A key question is therefore, how can this process be supported so that the resulting socio-hydrological models adequately describe the system and lead to meaningful understanding of how and why it behaves as it does? Collaborative interdisciplinary research teams that bring together social and natural scientists are likely to be critical. Joint development of the model framework requires specific attention to clarification to expose all underlying assumptions, constructive discussion and negotiation to reach agreement on the modelled system and its boundaries. Mutual benefits to social scientists can be highlighted, i.e. socio-hydrological work can provide insights for further exploring and testing social theories. Collaborative work will also help ensure underlying social theory is made explicit, and may identify ways to include and compare multiple theories. As socio-hydrology progresses towards supporting policy development, approaches that brings in stakeholders and non-scientist participants to develop the conceptual modelling framework will become essential. They are also critical for fully understanding human-water dynamics.

Using CONFIG for Simulation of Operation of Water Recovery Subsystems for Advanced Control Software Evaluation

NASA Technical Reports Server (NTRS)

Malin, Jane T.; Flores, Luis; Fleming, Land; Throop, Daiv

2002-01-01

A hybrid discrete/continuous simulation tool, CONFIG, has been developed to support evaluation of the operability life support systems. CON FIG simulates operations scenarios in which flows and pressures change continuously while system reconfigurations occur as discrete events. In simulations, intelligent control software can interact dynamically with hardware system models. CONFIG simulations have been used to evaluate control software and intelligent agents for automating life support systems operations. A CON FIG model of an advanced biological water recovery system has been developed to interact with intelligent control software that is being used in a water system test at NASA Johnson Space Center

Space life support engineering program

NASA Technical Reports Server (NTRS)

Seagrave, Richard C.

1992-01-01

A comprehensive study to develop software to simulate the dynamic operation of water reclamation systems in long-term closed-loop life support systems is being carried out as part of an overall program for the design of systems for a moon station or a Mars voyage. This project is being done in parallel with a similar effort in the Department of Chemistry to develop durable accurate low-cost sensors for monitoring of trace chemical and biological species in recycled water supplies. Aspen-Plus software is being used on a group of high-performance work stations to develop the steady state descriptions for a number of existing technologies. Following completion, a dynamic simulation package will be developed for determining the response of such systems to changes in the metabolic needs of the crew and to upsets in system hardware performance.

Nonlinear modeling and dynamic analysis of a hydro-turbine governing system in the process of sudden load increase transient

NASA Astrophysics Data System (ADS)

Li, Huanhuan; Chen, Diyi; Zhang, Hao; Wang, Feifei; Ba, Duoduo

2016-12-01

In order to study the nonlinear dynamic behaviors of a hydro-turbine governing system in the process of sudden load increase transient, we establish a novel nonlinear dynamic model of the hydro-turbine governing system which considers the elastic water-hammer model of the penstock and the second-order model of the generator. The six nonlinear dynamic transfer coefficients of the hydro-turbine are innovatively proposed by utilizing internal characteristics and analyzing the change laws of the characteristic parameters of the hydro-turbine governing system. Moreover, from the point of view of engineering, the nonlinear dynamic behaviors of the above system are exhaustively investigated based on bifurcation diagrams and time waveforms. More importantly, all of the above analyses supply theoretical basis for allowing a hydropower station to maintain a stable operation in the process of sudden load increase transient.

Modeling Feedbacks Between Individual Human Decisions and Hydrology Using Interconnected Physical and Social Models

NASA Astrophysics Data System (ADS)

Murphy, J.; Lammers, R. B.; Proussevitch, A. A.; Ozik, J.; Altaweel, M.; Collier, N. T.; Alessa, L.; Kliskey, A. D.

2014-12-01

The global hydrological cycle intersects with human decision making at multiple scales, from dams and irrigation works to the taps in individuals' homes. Residential water consumers are commonly encouraged to conserve; these messages are heard against a background of individual values and conceptions about water quality, uses, and availability. The degree to which these values impact the larger-hydrological dynamics, the way that changes in those values have impacts on the hydrological cycle through time, and the feedbacks by which water availability and quality in turn shape those values, are not well explored. To investigate this domain we employ a global-scale water balance model (WBM) coupled with a social-science-grounded agent-based model (ABM). The integration of a hydrological model with an agent-based model allows us to explore driving factors in the dynamics in coupled human-natural systems. From the perspective of the physical hydrologist, the ABM offers a richer means of incorporating the human decisions that drive the hydrological system; from the view of the social scientist, a physically-based hydrological model allows the decisions of the agents to play out against constraints faithful to the real world. We apply the interconnected models to a study of Tucson, Arizona, USA, and its role in the larger Colorado River system. Our core concept is Technology-Induced Environmental Distancing (TIED), which posits that layers of technology can insulate consumers from direct knowledge of a resource. In Tucson, multiple infrastructure and institutional layers have arguably increased the conceptual distance between individuals and their water supply, offering a test case of the TIED framework. Our coupled simulation allows us to show how the larger system transforms a resource with high temporal and spatial variability into a consumer constant, and the effects of this transformation on the regional system. We use this to explore how pricing, messaging, and social dynamics impact demand, how changes in demand affect the regional water system, and under what system challenges the values of the individuals are likely to change. This study is a preamble to modeling multiple regionally connected cities and larger systems with impacts on hydrology at the continental and global scales.

Hydrology team

NASA Technical Reports Server (NTRS)

Ragan, R.

1982-01-01

General problems faced by hydrologists when using historical records, real time data, statistical analysis, and system simulation in providing quantitative information on the temporal and spatial distribution of water are related to the limitations of these data. Major problem areas requiring multispectral imaging-based research to improve hydrology models involve: evapotranspiration rates and soil moisture dynamics for large areas; the three dimensional characteristics of bodies of water; flooding in wetlands; snow water equivalents; runoff and sediment yield from ungaged watersheds; storm rainfall; fluorescence and polarization of water and its contained substances; discriminating between sediment and chlorophyll in water; role of barrier island dynamics in coastal zone processes; the relationship between remotely measured surface roughness and hydraulic roughness of land surfaces and stream networks; and modeling the runoff process.

Molecular dynamics study of polysaccharides in binary solvent mixtures of an ionic liquid and water.

PubMed

Liu, Hanbin; Sale, Kenneth L; Simmons, Blake A; Singh, Seema

2011-09-01

Some ionic liquids (ILs) have great promise as effective solvents for biomass pretreatment, and there are several that have been reported that can dissolve large amounts of cellulose. The solubilized cellulose can then be recovered by addition of antisolvents, such as water or ethanol, and this regeneration process plays an important role in the subsequent enzymatic saccharification reactions and in the recovery of the ionic liquid. To date, little is known about the fundamental intermolecular interactions that drive the dissolution and subsequent regeneration of cellulose in complex mixtures of ionic liquids, water, and cellulose. To investigate these interactions, in this work, molecular dynamics (MD) simulations were carried out to study binary and ternary mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([C2mim][OAc]) with water and a cellulose oligomer. Simulations of a cellulose oligomer dissolved in three concentrations of binary mixtures of [C2mim][OAc] and water were used to represent the ternary system in the dissolution phase (high [C2mim][OAc] concentration) and present during the initial phase of the regeneration step (intermediate and low [C2mim][OAc] concentrations). The MD analysis of the structure and dynamics that exist in these binary and ternary mixtures provides information on the key intermolecular interactions between cellulose and [C2mim][OAc] that lead to dissolution of cellulose and the key intermolecular interactions in the intermediate states of cellulose precipitation as a function of water content in the cellulose/IL/water system. The analysis of this intermediate state provides new insight into the molecular driving forces present in this ternary system. © 2011 American Chemical Society

Spatiotemporal dynamics of landscape pattern and hydrologic process in watershed systems

NASA Astrophysics Data System (ADS)

Randhir, Timothy O.; Tsvetkova, Olga

2011-06-01

SummaryLand use change is influenced by spatial and temporal factors that interact with watershed resources. Modeling these changes is critical to evaluate emerging land use patterns and to predict variation in water quantity and quality. The objective of this study is to model the nature and emergence of spatial patterns in land use and water resource impacts using a spatially explicit and dynamic landscape simulation. Temporal changes are predicted using a probabilistic Markovian process and spatial interaction through cellular automation. The MCMC (Monte Carlo Markov Chain) analysis with cellular automation is linked to hydrologic equations to simulate landscape patterns and processes. The spatiotemporal watershed dynamics (SWD) model is applied to a subwatershed in the Blackstone River watershed of Massachusetts to predict potential land use changes and expected runoff and sediment loading. Changes in watershed land use and water resources are evaluated over 100 years at a yearly time step. Results show high potential for rapid urbanization that could result in lowering of groundwater recharge and increased storm water peaks. The watershed faces potential decreases in agricultural and forest area that affect open space and pervious cover of the watershed system. Water quality deteriorated due to increased runoff which can also impact stream morphology. While overland erosion decreased, instream erosion increased from increased runoff from urban areas. Use of urban best management practices (BMPs) in sensitive locations, preventive strategies, and long-term conservation planning will be useful in sustaining the watershed system.

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy.

PubMed

Guo, Jing; You, Sifan; Wang, Zhichang; Peng, Jinbo; Ma, Runze; Jiang, Ying

2018-05-27

Water/solid interfaces are ubiquitous and play a key role in many environmental, biophysical, and technological processes. Resolving the internal structure and probing the hydrogen-bond (H-bond) dynamics of the water molecules adsorbed on solid surfaces are fundamental issues of water science, which remains a great challenge owing to the light mass and small size of hydrogen. Scanning tunneling microscopy (STM) is a promising tool for attacking these problems, thanks to its capabilities of sub-Ångström spatial resolution, single-bond vibrational sensitivity, and atomic/molecular manipulation. The designed experimental system consists of a Cl-terminated tip and a sample fabricated by dosing water molecules in situ onto the Au(111)-supported NaCl(001) surfaces. The insulating NaCl films electronically decouple the water from the metal substrates, so the intrinsic frontier orbitals of water molecules are preserved. The Cl-tip facilitates the manipulation of the single water molecules, as well as gating the orbitals of water to the proximity of Fermi level (EF) via tip-water coupling. This paper outlines the detailed methods of submolecular resolution imaging, molecular/atomic manipulation, and single-bond vibrational spectroscopy of interfacial water. These studies open up a new route for investigating the H-bonded systems at the atomic scale.

GRACE storage-runoff hystereses reveal the dynamics of ...

EPA Pesticide Factsheets

Watersheds function as integrated systems where climate and geology govern the movement of water. In situ instrumentation can provide local-scale insights into the non-linear relationship between streamflow and water stored in a watershed as snow, soil moisture, and groundwater. However, there is a poor understanding of these processes at the regional scale—primarily because of our inability to measure water stores and fluxes in the subsurface. Now NASA’s Gravity Recovery and Climate Experiment (GRACE) satellites quantify changes in the amount of water stored across and through the Earth, providing measurements of regional hydrologic behavior. Here we apply GRACE data to characterize for the first time how regional watersheds function as simple, dynamic systems through a series of hysteresis loops. While the physical processes underlying the loops are inherently complex, the vertical integration of terrestrial water in the GRACE signal provides process-based insights into the dynamic and non-linear function of regional-scale watersheds. We use this process-based understanding with GRACE data to effectively forecast seasonal runoff (mean R2 of 0.91) and monthly runoff (mean R2 of 0.77) in three regional-scale watersheds (>150,000 km2) of the Columbia River Basin, USA. Data from the Gravity Recovery and Climate Experiment (GRACE) satellites provide a novel dataset for understanding changes in the amount of water stored across and through the surface of the Ear

Harnessing Big Data to Represent 30-meter Spatial Heterogeneity in Earth System Models

NASA Astrophysics Data System (ADS)

Chaney, N.; Shevliakova, E.; Malyshev, S.; Van Huijgevoort, M.; Milly, C.; Sulman, B. N.

2016-12-01

Terrestrial land surface processes play a critical role in the Earth system; they have a profound impact on the global climate, food and energy production, freshwater resources, and biodiversity. One of the most fascinating yet challenging aspects of characterizing terrestrial ecosystems is their field-scale (˜30 m) spatial heterogeneity. It has been observed repeatedly that the water, energy, and biogeochemical cycles at multiple temporal and spatial scales have deep ties to an ecosystem's spatial structure. Current Earth system models largely disregard this important relationship leading to an inadequate representation of ecosystem dynamics. In this presentation, we will show how existing global environmental datasets can be harnessed to explicitly represent field-scale spatial heterogeneity in Earth system models. For each macroscale grid cell, these environmental data are clustered according to their field-scale soil and topographic attributes to define unique sub-grid tiles. The state-of-the-art Geophysical Fluid Dynamics Laboratory (GFDL) land model is then used to simulate these tiles and their spatial interactions via the exchange of water, energy, and nutrients along explicit topographic gradients. Using historical simulations over the contiguous United States, we will show how a robust representation of field-scale spatial heterogeneity impacts modeled ecosystem dynamics including the water, energy, and biogeochemical cycles as well as vegetation composition and distribution.

Composition and Dynamics of Bacterial Communities of a Drinking Water Supply System as Assessed by RNA- and DNA-Based 16S rRNA Gene Fingerprinting

PubMed Central

Eichler, Stefan; Christen, Richard; Höltje, Claudia; Westphal, Petra; Bötel, Julia; Brettar, Ingrid; Mehling, Arndt; Höfle, Manfred G.

2006-01-01

Bacterial community dynamics of a whole drinking water supply system (DWSS) were studied from source to tap. Raw water for this DWSS is provided by two reservoirs with different water characteristics in the Harz mountains of Northern Germany. Samples were taken after different steps of treatment of raw water (i.e., flocculation, sand filtration, and chlorination) and at different points along the supply system to the tap. RNA and DNA were extracted from the sampled water. The 16S rRNA or its genes were partially amplified by reverse transcription-PCR or PCR and analyzed by single-strand conformation polymorphism community fingerprints. The bacterial community structures of the raw water samples from the two reservoirs were very different, but no major changes of these structures occurred after flocculation and sand filtration. Chlorination of the processed raw water strongly affected bacterial community structure, as reflected by the RNA-based fingerprints. This effect was less pronounced for the DNA-based fingerprints. After chlorination, the bacterial community remained rather constant from the storage containers to the tap. Furthermore, the community structure of the tap water did not change substantially for several months. Community composition was assessed by sequencing of abundant bands and phylogenetic analysis of the sequences obtained. The taxonomic compositions of the bacterial communities from both reservoirs were very different at the species level due to their different limnologies. On the other hand, major taxonomic groups, well known to occur in freshwater, such as Alphaproteobacteria, Betaproteobacteria, and Bacteroidetes, were found in both reservoirs. Significant differences in the detection of the major groups were observed between DNA-based and RNA-based fingerprints irrespective of the reservoir. Chlorination of the drinking water seemed to promote growth of nitrifying bacteria. Detailed analysis of the community dynamics of the whole DWSS revealed a significant influence of both source waters on the overall composition of the drinking water microflora and demonstrated the relevance of the raw water microflora for the drinking water microflora provided to the end user. PMID:16517632

Dynamic Forces Between Two Deformable Oil Droplets in Water

NASA Astrophysics Data System (ADS)

Dagastine, Raymond R.; Manica, Rogério; Carnie, Steven L.; Chan, D. Y. C.; Stevens, Geoffrey W.; Grieser, Franz

2006-07-01

The understanding of static interactions in colloidal suspensions is well established, whereas dynamic interactions more relevant to biological and other suspended soft-matter systems are less well understood. We present the direct force measurement and quantitative theoretical description for dynamic forces for liquid droplets in another immiscible fluid. Analysis of this system demonstrates the strong link between interfacial deformation, static surface forces, and hydrodynamic drainage, which govern dynamic droplet-droplet interactions over the length scale of nanometers and over the time scales of Brownian collisions. The results and analysis have direct bearing on the control and manipulation of suspended droplets in soft-matter systems ranging from the emulsions in shampoo to cellular interactions.

Can xenon in water inhibit ice growth? Molecular dynamics of phase transitions in water-Xe system.

PubMed

Artyukhov, Vasilii I; Pulver, Alexander Yu; Peregudov, Alex; Artyuhov, Igor

2014-07-21

Motivated by recent experiments showing the promise of noble gases as cryoprotectants, we perform molecular dynamics modeling of phase transitions in water with xenon under cooling. We follow the structure and dynamics of xenon water solution as a function of temperature. Homogeneous nucleation of clathrate hydrate phase is observed and characterized. As the temperature is further reduced we observe hints of dissociation of clathrate due to stronger hydrophobic hydration, pointing towards a possible instability of clathrate at cryogenic temperatures and conversion to an amorphous phase comprised of "xenon + hydration shell" Xe·(H2O)21.5 clusters. Simulations of ice-xenon solution interface in equilibrium and during ice growth reveal the effects of xenon on the ice-liquid interface, where adsorbed xenon causes roughening of ice surface but does not preferentially form clathrate. These results provide evidence against the ice-blocker mechanism of xenon cryoprotection.

An integrated soil-crop system model for water and nitrogen management in North China

PubMed Central

Liang, Hao; Hu, Kelin; Batchelor, William D.; Qi, Zhiming; Li, Baoguo

2016-01-01

An integrated model WHCNS (soil Water Heat Carbon Nitrogen Simulator) was developed to assess water and nitrogen (N) management in North China. It included five main modules: soil water, soil temperature, soil carbon (C), soil N, and crop growth. The model integrated some features of several widely used crop and soil models, and some modifications were made in order to apply the WHCNS model under the complex conditions of intensive cropping systems in North China. The WHCNS model was evaluated using an open access dataset from the European International Conference on Modeling Soil Water and N Dynamics. WHCNS gave better estimations of soil water and N dynamics, dry matter accumulation and N uptake than 14 other models. The model was tested against data from four experimental sites in North China under various soil, crop, climate, and management practices. Simulated soil water content, soil nitrate concentrations, crop dry matter, leaf area index and grain yields all agreed well with measured values. This study indicates that the WHCNS model can be used to analyze and evaluate the effects of various field management practices on crop yield, fate of N, and water and N use efficiencies in North China. PMID:27181364

Migrating Jupiter up to the habitable zone: Earth-like planet formation and water delivery

NASA Astrophysics Data System (ADS)

Darriba, L. A.; de Elía, G. C.; Guilera, O. M.; Brunini, A.

2017-11-01

Context. Several observational works have shown the existence of Jupiter-mass planets covering a wide range of semi-major axes around Sun-like stars. Aims: We aim to analyse the planetary formation processes around Sun-like stars that host a Jupiter-mass planet at intermediate distances ranging from 1 au to 2 au. Our study focusses on the formation and evolution of terrestrial-like planets and water delivery in the habitable zone (HZ) of the system. Our goal is also to analyse the long-term dynamical stability of the resulting systems. Methods: A semi-analytic model was used to define the properties of a protoplanetary disk that produces a Jupiter-mass planet around the snow line, which is located at 2.7 au for a solar-mass star. Then, it was used to describe the evolution of embryos and planetesimals during the gaseous phase up to the formation of the Jupiter-mass planet, and we used the results as the initial conditions to carry out N-body simulations of planetary accretion. We developed sixty N-body simulations to describe the dynamical processes involved during and after the migration of the gas giant. Results: Our simulations produce three different classes of planets in the HZ: "water worlds", with masses between 2.75 M⊕ and 3.57 M⊕ and water contents of 58% and 75% by mass, terrestrial-like planets, with masses ranging from 0.58 M⊕ to 3.8 M⊕ and water contents less than 1.2% by mass, and "dry worlds", simulations of which show no water. A relevant result suggests the efficient coexistence in the HZ of a Jupiter-mass planet and a terrestrial-like planet with a percentage of water by mass comparable to the Earth. Moreover, our study indicates that these planetary systems are dynamically stable for at least 1 Gyr. Conclusions: Systems with a Jupiter-mass planet located at 1.5-2 au around solar-type stars are of astrobiological interest. These systems are likely to harbour terrestrial-like planets in the HZ with a wide diversity of water contents.

Effects of changes in nutrient loading and composition on hypoxia dynamics and internal nutrient cycling of a stratified coastal lagoon

NASA Astrophysics Data System (ADS)

Zhu, Yafei; McCowan, Andrew; Cook, Perran L. M.

2017-10-01

The effects of changes in catchment nutrient loading and composition on the phytoplankton dynamics, development of hypoxia and internal nutrient dynamics in a stratified coastal lagoon system (the Gippsland Lakes) were investigated using a 3-D coupled hydrodynamic biogeochemical water quality model. The study showed that primary production was equally sensitive to changed dissolved inorganic and particulate organic nitrogen loads, highlighting the need for a better understanding of particulate organic matter bioavailability. Stratification and sediment carbon enrichment were the main drivers for the hypoxia and subsequent sediment phosphorus release in Lake King. High primary production stimulated by large nitrogen loading brought on by a winter flood contributed almost all the sediment carbon deposition (as opposed to catchment loads), which was ultimately responsible for summer bottom-water hypoxia. Interestingly, internal recycling of phosphorus was more sensitive to changed nitrogen loads than total phosphorus loads, highlighting the potential importance of nitrogen loads exerting a control over systems that become phosphorus limited (such as during summer nitrogen-fixing blooms of cyanobacteria). Therefore, the current study highlighted the need to reduce both total nitrogen and total phosphorus for water quality improvement in estuarine systems.

Fluid dynamics: The subtle art of blowing bubbles

NASA Astrophysics Data System (ADS)

Witelski, Thomas P.

2009-05-01

Careful study of the moments leading up to pinch-off of air bubbles in water reveals rich and intricate dynamics controlling their evolution, and could spark re-examination of assumptions about the nature of the formation of singularities in many physical systems.

Sediment dynamics in a large shallow lake characterized by seasonal flood pulse in Southeast Asia.

PubMed

Siev, Sokly; Yang, Heejun; Sok, Ty; Uk, Sovannara; Song, Layheang; Kodikara, Dilini; Oeurng, Chantha; Hul, Seingheng; Yoshimura, Chihiro

2018-08-01

Most of studies on sediment dynamics in stable shallow lakes focused on the resuspension process as it is the dominant process. However, understanding of sediment dynamics in a shallow lake influenced by flood pulse is unclear. We tested a hypothesis that floodplain vegetation plays as a significant role in lessening the intensity of resuspension process in a shallow lake characterized by the flood pulse system. Therefore, this study aimed to investigate sediment dynamics in this type of shallow lake. The target was Tonle Sap Lake (TSL), which is a large shallow lake influenced by a flood pulse system of Mekong River located in Southeast Asia. An extensive and seasonal sampling survey was conducted to measure total suspended solid (TSS) concentrations, sedimentation and resuspension rates in TSL and its 4 floodplain areas. The study revealed that sedimentation process was dominant (TSS ranged: 3-126mgL -1 ) in the high water period (September-December) while resuspension process was dominant (TSS ranged: 4-652mgL -1 ) only in the low water period (March-June). In addition, floodplain vegetation reduced the resuspension of sediment (up to 26.3%) in water. The implication of the study showed that resuspension is a seasonally dominant process in shallow lake influenced by the flood pulse system at least for the case of TSL. Copyright © 2018 Elsevier B.V. All rights reserved.

Compilation of regional ground water monitoring data to investigate 60 years of ground water dynamics in New England

NASA Astrophysics Data System (ADS)

Boutt, D. F.; Weider, K. M.

2010-12-01

Theory suggests that ground water systems at shallow depths are sensitive to climate system dynamics but respond at differing rates due to primarily hydrogeologic characteristics of the aquifer. These rates are presumably to a first order controlled by the transmissivity and hydrogeologic settings of aquifer systems. Regional scale modeling and understanding of the impact of this behavior is complicated by the fact that aquifer systems in glaciated regions of the North American continent often possess high degrees of heterogeneity as well as disparate hydraulic connections between aquifer systems. In order to investigate these relationships we present the results of a regional compilation of groundwater hydraulic head data across the New England states together with corresponding atmospheric (precipitation and temperature) and streamflow data for a 60 year period (1950-2010). Ground water trends are calculated as normalized anomalies, and analyzed with respect to regional compiled precipitation, temperature, and streamflow. Anomalies in ground water levels are analyzed together with hydrogeologic variables such as aquifer thickness, topographic setting, and distance from coast. The time-series display decadal patterns with ground water levels being highly variable and lagging that of precipitation and streamflow pointing to site specific and non-linear response to changes in climate. Sites with deeper water tables respond slower and with larger anomalies compared to shallow water table sites. Tills consistently respond quicker and have larger anomalies compared to outwash and stratified glacial deposits. The data set suggests that while regional patterns in ground water table response are internally consistent, the magnitude and timing of the response to wet or dry periods is extremely sensitive to hydrogeologic characteristics of the host aquifer.

Designing water demand management schemes using a socio-technical modelling approach.

PubMed

Baki, Sotiria; Rozos, Evangelos; Makropoulos, Christos

2018-05-01

Although it is now widely acknowledged that urban water systems (UWSs) are complex socio-technical systems and that a shift towards a socio-technical approach is critical in achieving sustainable urban water management, still, more often than not, UWSs are designed using a segmented modelling approach. As such, either the analysis focuses on the description of the purely technical sub-system, without explicitly taking into account the system's dynamic socio-economic processes, or a more interdisciplinary approach is followed, but delivered through relatively coarse models, which often fail to provide a thorough representation of the urban water cycle and hence cannot deliver accurate estimations of the hydrosystem's responses. In this work we propose an integrated modelling approach for the study of the complete socio-technical UWS that also takes into account socio-economic and climatic variability. We have developed an integrated model, which is used to investigate the diffusion of household water conservation technologies and its effects on the UWS, under different socio-economic and climatic scenarios. The integrated model is formed by coupling a System Dynamics model that simulates the water technology adoption process, and the Urban Water Optioneering Tool (UWOT) for the detailed simulation of the urban water cycle. The model and approach are tested and demonstrated in an urban redevelopment area in Athens, Greece under different socio-economic scenarios and policy interventions. It is suggested that the proposed approach can establish quantifiable links between socio-economic change and UWS responses and therefore assist decision makers in designing more effective and resilient long-term strategies for water conservation. Copyright © 2017 Elsevier B.V. All rights reserved.

Bayesian Models for Streamflow and River Network Reconstruction using Tree Rings

NASA Astrophysics Data System (ADS)

Ravindranath, A.; Devineni, N.

2016-12-01

Water systems face non-stationary, dynamically shifting risks due to shifting societal conditions and systematic long-term variations in climate manifesting as quasi-periodic behavior on multi-decadal time scales. Water systems are thus vulnerable to long periods of wet or dry hydroclimatic conditions. Streamflow is a major component of water systems and a primary means by which water is transported to serve ecosystems' and human needs. Thus, our concern is in understanding streamflow variability. Climate variability and impacts on water resources are crucial factors affecting streamflow, and multi-scale variability increases risk to water sustainability and systems. Dam operations are necessary for collecting water brought by streamflow while maintaining downstream ecological health. Rules governing dam operations are based on streamflow records that are woefully short compared to periods of systematic variation present in the climatic factors driving streamflow variability and non-stationarity. We use hierarchical Bayesian regression methods in order to reconstruct paleo-streamflow records for dams within a basin using paleoclimate proxies (e.g. tree rings) to guide the reconstructions. The riverine flow network for the entire basin is subsequently modeled hierarchically using feeder stream and tributary flows. This is a starting point in analyzing streamflow variability and risks to water systems, and developing a scientifically-informed dynamic risk management framework for formulating dam operations and water policies to best hedge such risks. We will apply this work to the Missouri and Delaware River Basins (DRB). Preliminary results of streamflow reconstructions for eight dams in the upper DRB using standard Gaussian regression with regional tree ring chronologies give streamflow records that now span two to two and a half centuries, and modestly smoothed versions of these reconstructed flows indicate physically-justifiable trends in the time series.

Network analysis applications in hydrology

NASA Astrophysics Data System (ADS)

Price, Katie

2017-04-01

Applied network theory has seen pronounced expansion in recent years, in fields such as epidemiology, computer science, and sociology. Concurrent development of analytical methods and frameworks has increased possibilities and tools available to researchers seeking to apply network theory to a variety of problems. While water and nutrient fluxes through stream systems clearly demonstrate a directional network structure, the hydrological applications of network theory remain under­explored. This presentation covers a review of network applications in hydrology, followed by an overview of promising network analytical tools that potentially offer new insights into conceptual modeling of hydrologic systems, identifying behavioral transition zones in stream networks and thresholds of dynamical system response. Network applications were tested along an urbanization gradient in Atlanta, Georgia, USA. Peachtree Creek and Proctor Creek. Peachtree Creek contains a nest of five long­term USGS streamflow and water quality gages, allowing network application of long­term flow statistics. The watershed spans a range of suburban and heavily urbanized conditions. Summary flow statistics and water quality metrics were analyzed using a suite of network analysis techniques, to test the conceptual modeling and predictive potential of the methodologies. Storm events and low flow dynamics during Summer 2016 were analyzed using multiple network approaches, with an emphasis on tomogravity methods. Results indicate that network theory approaches offer novel perspectives for understanding long­ term and event­based hydrological data. Key future directions for network applications include 1) optimizing data collection, 2) identifying "hotspots" of contaminant and overland flow influx to stream systems, 3) defining process domains, and 4) analyzing dynamic connectivity of various system components, including groundwater­surface water interactions.

Dynamics and resilience in interdependent systems at the energy-water-land nexus

NASA Astrophysics Data System (ADS)

Moss, R. H.

2017-12-01

Water resources management is already complex enough, given fragmented landscapes and institutions and uncertain climate and environmental conditions. But given the interdependence of water, energy, and land systems (the "energy-water-land nexus"), integrated approaches to cross-sectoral modeling and decision making that account for the interdependencies are increasingly important. This presentation will describe the context of the broader institutional and policy dimensions (e.g., cross-Federal research agencies) and scientific challenges of bringing the water, energy, and land research communities together (e.g., different epistemologies, data, modeling, and decision support methods). The speaker will describe efforts to develop a shared community of practice to improve research collaboration and provide insights on coupled system resilience.

Microbial community characterization of ozone-biofiltration systems in drinking water and potable reuse applications.

PubMed

Gerrity, Daniel; Arnold, Mayara; Dickenson, Eric; Moser, Duane; Sackett, Joshua D; Wert, Eric C

2018-05-15

Microbial community structure in the ozone-biofiltration systems of two drinking water and two wastewater treatment facilities was characterized using 16S rRNA gene sequencing. Collectively, these datasets enabled comparisons by facility, water type (drinking water, wastewater), pre-oxidation (ozonation, chlorination), media type (anthracite, activated carbon), media depth, and backwash dynamics. Proteobacteria was the most abundant phylum in drinking water filters, whereas Bacteroidetes, Chloroflexi, Firmicutes, and Planctomycetes were differentially abundant in wastewater filters. A positive correlation was observed between media depth and relative abundance of Cyanobacteria in drinking water filters, but there was only a slight increase in one alpha diversity metric with depth in the wastewater filters. Media type had a significant effect on beta but not alpha diversity in drinking water and wastewater filters. Pre-ozonation caused a significant decrease in alpha diversity in the wastewater filters, but the effect on beta diversity was not statistically significant. An evaluation of backwash dynamics resulted in two notable observations: (1) endosymbionts such as Neochlamydia and Legionella increased in relative abundance following backwashing and (2) nitrogen-fixing Bradyrhizobium dominated the microbial community in wastewater filters operated with infrequent backwashing. Bradyrhizobium is known to generate extracellular polymeric substances (EPS), which may adversely impact biofilter performance and effluent water quality. These findings have important implications for public health and the operation and resiliency of biofiltration systems. Copyright © 2018 Elsevier Ltd. All rights reserved.

Understanding why the volume of suboxic waters does not increase over centuries of global warming in an Earth System Model

NASA Astrophysics Data System (ADS)

Gnanadesikan, A.; Dunne, J. P.; John, J.

2012-03-01

Global warming is expected to reduce oxygen solubility and vertical exchange in the ocean, changes which would be expected to result in an increase in the volume of hypoxic waters. A simulation made with a full Earth System model with dynamical atmosphere, ocean, sea ice and biogeochemical cycling (the Geophysical Fluid Dynamics Laboratory's Earth System Model 2.1) shows that this holds true if the condition for hypoxia is set relatively high. However, the volume of the most hypoxic (i.e., suboxic) waters does not increase under global warming, as these waters actually become more oxygenated. We show that the rise in dissolved oxygen in the tropical Pacific is associated with a drop in ventilation time. A term-by-term analysis within the least oxygenated waters shows an increased supply of dissolved oxygen due to lateral diffusion compensating an increase in remineralization within these highly hypoxic waters. This lateral diffusive flux is the result of an increase of ventilation along the Chilean coast, as a drying of the region under global warming opens up a region of wintertime convection in our model. The results highlight the potential sensitivity of suboxic waters to changes in subtropical ventilation as well as the importance of constraining lateral eddy transport of dissolved oxygen in such waters.

Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field.

PubMed

Stachura, Slawomir S; Malajczuk, Chris J; Mancera, Ricardo L

2018-06-25

Due to its protective properties of biological samples at low temperatures and under desiccation, dimethyl sulfoxide (DMSO) in aqueous solutions has been studied widely by many experimental approaches and molecular dynamics (MD) simulations. In the case of the latter, AMBER is among the most commonly used force fields for simulations of biomolecular systems; however, the parameters for DMSO published by Fox and Kollman in 1998 have only been tested for pure liquid DMSO. We have conducted an MD simulation study of DMSO in a water mixture and computed several structural and dynamical properties such as of the mean density, self-diffusion coefficient, hydrogen bonding and DMSO and water ordering. The AMBER force field of DMSO is seen to reproduce well most of the experimental properties of DMSO in water, with the mixture displaying strong and specific water ordering, as observed in experiments and multiple other MD simulations with other non-polarizable force fields. Graphical abstract Hydration structure within hydrogen-bonding distance around a DMSOmolecule.

Effect of nanostructure on rapid boiling of water on a hot copper plate: a molecular dynamics study

NASA Astrophysics Data System (ADS)

Fu, Ting; Mao, Yijin; Tang, Yong; Zhang, Yuwen; Yuan, Wei

2016-08-01

Molecular dynamic simulations are performed to study the effects of nanostructure on rapid boiling of water that is suddenly heated by a hot copper plate. The results show that the nanostructure has significant effects on energy transfer from solid copper plate to liquid water and phase change process from liquid water to vapor. The liquid water on the solid surface rapidly boil after contacting with an extremely hot copper plate and consequently a cluster of liquid water moves upward during phase change. The temperature of the water film when it separates from solid surface and its final temperature when the system is at equilibrium strongly depend on the size of the nanostructure. These temperatures increase with increasing size of nanostructure. Furthermore, a non-vaporized molecular layer is formed on the surface of the copper plate even continuous heat flux is passing into water domain through the plate.

Multiple effects of hydrological connectivity on floodplain processes in human modified river systems

NASA Astrophysics Data System (ADS)

Hein, Thomas; Bondar-Kunze, Elisabeth; Preiner, Stefan; Reckendorfer, Walter; Tritthart, Michael; Weigelhofer, Gabriele; Welti, Nina

2014-05-01

Floodplain and riparian ecosystems provide multiple functions and services of importance for human well-being and are of strategic importance for different sectors at catchment scale. Especially floodplains in the vicinity of urban areas can be areas of conflicting interests ranging from different land use types, flood water retention, drinking water production and recreation to conservation of last remnants of former riverine landscape, as it is the case in floodplains in the Danube Nationalpark downstream Vienna. Many of these ecosystem functions and services are controlled by the exchange conditions between river main channel and floodplain systems, the hydrological connectivity. At the same time these systems have been highly altered and especially the connectivity has been severely impaired. Thus, far ranging effects of changes in hydrological connectivity at various levels can be expected in altered floodplain systems. The aim of this presentation is to explore the complex control of different ecosystem functions and associated services by different parameters of hydrological connectivity, ranging from nutrient, sediment and matter dynamics and biodiversity aspects. Increasing connectivity will be shown to impact microbial dynamics, sediment-water interactions, carbon dynamics and trophic conditions, thus affecting the fundamental functions of particular floodplain systems at various spatial and temporal scales. Based on these changes also the provision of ecosystem services of floodplains is affected. The results clearly show that hydrological connectivity needs to be considered in a sustainable management approach.

When climate change is a fact! Adaptive strategies for drinking water production in a changing natural environment.

PubMed

Meuleman, A F M; Cirkel, G; Zwolsman, G J J

2007-01-01

Climate change increases water system dynamics through temperature changes, changes in precipitation patterns, evaporation, and water quality and water storage in ice packs. Water system dependent economical stakeholders, such as drinking water companies in the Netherlands, have to cope with consequences of climate change, e.g. floods and water shortages in river systems, upcoming of brackish ground water, salt water intrusion, increasing peak demands and microbiological activity due to temperature rise. In the past decades, however, both water systems and drinking water production have become more and more inflexible; water systems have been heavily regulated aiming at maximum security and economic functions and the drinking water supply in the Netherlands has grown into an inflexible, but cheap and reliable, system. At a water catchment scale, flexibility and adaptation are solutions to overcome climate change related consequences. Flexible adaptive strategies for drinking water production comprise new sources for drinking water production, application of storage concepts in the short term, and a redesign of large centralized systems, including flexible treatment plants, in the long term. Transition to flexible concepts will take decades because investment depreciation periods of assets are long. These strategies must be based on thorough knowledge of current assets to seize opportunities for change.

Mixing coarse-grained and fine-grained water in molecular dynamics simulations of a single system.

PubMed

Riniker, Sereina; van Gunsteren, Wilfred F

2012-07-28

The use of a supra-molecular coarse-grained (CG) model for liquid water as solvent in molecular dynamics simulations of biomolecules represented at the fine-grained (FG) atomic level of modelling may reduce the computational effort by one or two orders of magnitude. However, even if the pure FG model and the pure CG model represent the properties of the particular substance of interest rather well, their application in a hybrid FG/CG system containing varying ratios of FG versus CG particles is highly non-trivial, because it requires an appropriate balance between FG-FG, FG-CG, and CG-CG energies, and FG and CG entropies. Here, the properties of liquid water are used to calibrate the FG-CG interactions for the simple-point-charge water model at the FG level and a recently proposed supra-molecular water model at the CG level that represents five water molecules by one CG bead containing two interaction sites. Only two parameters are needed to reproduce different thermodynamic and dielectric properties of liquid water at physiological temperature and pressure for various mole fractions of CG water in FG water. The parametrisation strategy for the FG-CG interactions is simple and can be easily transferred to interactions between atomistic biomolecules and CG water.

A Dynamic Framework for Water Security

NASA Astrophysics Data System (ADS)

Srinivasan, Veena; Konar, Megan; Sivapalan, Murugesu

2017-04-01

Water security is a multi-faceted problem, going beyond mere balancing of supply and demand. Conventional attempts to quantify water security starting rely on static indices at a particular place and point in time. While these are simple and scalable, they lack predictive or explanatory power. 1) Most static indices focus on specific spatial scales and largely ignore cross-scale feedbacks between human and water systems. 2) They fail to account for the increasing spatial specialization in the modern world - some regions are cities others are agricultural breadbaskets; so water security means different things in different places. Human adaptation to environmental change necessitates a dynamic view of water security. We present a framework that defines water security as an emergent outcome of a coupled socio-hydrologic system. Over the medium term (5-25 years), water security models might hold governance, culture and infrastructure constant, but allow humans to respond to changes and thus predict how water security would evolve. But over very long time-frames (25-100 years), a society's values, norms and beliefs themselves may themselves evolve; these in turn may prompt changes in policy, governance and infrastructure. Predictions of water security in the long term involve accounting for such regime shifts in the cultural and political context of a watershed by allowing the governing equations of the models to change.

Dynamics of water confined on the surface of titania and cassiterite nanoparticles

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

Ross, Dr. Nancy; Spencer, Elinor; Levchenko, Andrey A.

2011-01-01

We present low-temperature inelastic neutron scattering spectra collected on two metal oxide nanoparticle systems, isostructural TiO2 rutile and SnO2 cassiterite, between 0-550 meV. Data were collected on samples with varying levels of water coverage, and in the case of SnO2, particles of different sizes. This study provides a comprehensive understanding of the structure and dynamics of the water confined on the surface of these particles. The translational movement of water confined on the surface of these nanoparticles is suppressed relative to that in ice-Ih and water molecules on the surface of rutile nanoparticles are more strongly restrained that molecules residingmore » on the surface of cassiterite nanoparticles. The INS spectra also indicate that the hydrogen bond network within the hydration layers on rutile is more perturbed than for water on cassiterite. This result is indicative of stronger water-surface interactions between water on the rutile nanoparticles than for water confined on the surface of cassiterite nanoparticles. These differences are consistent with the recently reported differences in the surface energy of these two nanoparticle systems. The results of this study also support previous studies that suggest that water dissociation is more prevalent on the surface of SnO2 than TiO2.« less

a System Dynamics Approach for Looking at the Human and Environmental Interactions of Community-Based Irrigation Systems in New Mexico

NASA Astrophysics Data System (ADS)

Ochoa, C. G.; Tidwell, V. C.

2012-12-01

In the arid southwestern United States community water management systems have adapted to cope with climate variability and with socio-cultural and economic changes that have occurred since the establishment of these systems more than 300 years ago. In New Mexico, the community-based irrigation systems were established by Spanish settlers and have endured climate variability in the form of low levels of precipitation and have prevailed over important socio-political changes including the transfer of territory between Spain and Mexico, and between Mexico and the United States. Because of their inherent nature of integrating land and water use with society involvement these community-based systems have multiple and complex economic, ecological, and cultural interactions. Current urban population growth and more variable climate conditions are adding pressure to the survival of these systems. We are conducting a multi-disciplinary research project that focuses on characterizing these intrinsically complex human and natural interactions in three community-based irrigation systems in northern New Mexico. We are using a system dynamics approach to integrate different hydrological, ecological, socio-cultural and economic aspects of these three irrigation systems. Coupled with intensive field data collection, we are building a system dynamics model that will enable us to simulate important linkages and interactions between environmental and human elements occurring in each of these water management systems. We will test different climate variability and population growth scenarios and the expectation is that we will be able to identify critical tipping points of these systems. Results from this model can be used to inform policy recommendations relevant to the environment and to urban and agricultural land use planning in the arid southwestern United States.

Soil Moisture Dynamics under Corn, Soybean, and Perennial Kura Clover

NASA Astrophysics Data System (ADS)

Ochsner, T.; Venterea, R. T.

2009-12-01

Rising global food and energy consumption call for increased agricultural production, whereas rising concerns for environmental quality call for farming systems with more favorable environmental impacts. Improved understanding and management of plant-soil water interactions are central to meeting these twin challenges. The objective of this research was to compare the temporal dynamics of soil moisture under contrasting cropping systems suited for the Midwestern region of the United States. Precipitation, infiltration, drainage, evapotranspiration, soil water storage, and freeze/thaw processes were measured hourly for three years in field plots of continuous corn (Zea mays L.), corn/soybean [Glycine max (L.) Merr.] rotation, and perennial kura clover (Trifolium ambiguum M. Bieb.) in southeastern Minnesota. The evapotranspiration from the perennial clover most closely followed the temporal dynamics of precipitation, resulting in deep drainage which was reduced up to 50% relative to the annual crops. Soil moisture utilization also continued later into the fall under the clover than under the annual crops. In the annual cropping systems, crop sequence influenced the soil moisture dynamics. Soybean following corn and continuous corn exhibited evapotranspiration which was 80 mm less than and deep drainage which was 80 mm greater than that of corn following soybean. These differences occurred primarily during the spring and were associated with differences in early season plant growth between the systems. In the summer, soil moisture depletion was up to 30 mm greater under corn than soybean. Crop residue also played an important role in the soil moisture dynamics. Higher amounts of residue were associated with reduced soil freezing. This presentation will highlight key aspects of the soil moisture dynamics for these contrasting cropping systems across temporal scales ranging from hours to years. The links between soil moisture dynamics, crop yields, and nutrient leaching will also be examined.

Water vapor, water-ice clouds, and dust in the North Polar Region

NASA Technical Reports Server (NTRS)

Tamppari, Leslie K.; Smith, Michael D.; Bass, Deborah S.; Hale, Amy S.

2006-01-01

The behavior of water vapor, water-ice and dust in the Martian atmosphere is important for understanding the overall Martian climate system, which is characterized by three main cycles: water, including water-ice, dust, and CO2. Understanding these cycles will lend insight into the behavior of the atmospheric dynamics, the atmosphere's ability to transport dust, water-ice, and vapor to different parts of the planet, and how that ability changes as a function of dust and water-ice loading.

Economic Efficiency and Investment Timing for Dual Water Systems

NASA Astrophysics Data System (ADS)

Leconte, Robert; Hughes, Trevor C.; Narayanan, Rangesan

1987-10-01

A general methodology to evaluate the economic feasibility of dual water systems is presented. In a first step, a static analysis (evaluation at a single point in time) is developed. The analysis requires the evaluation of consumers' and producer's surpluses from water use and the capital cost of the dual (outdoor) system. The analysis is then extended to a dynamic approach where the water demand increases with time (as a result of a population increase) and where the dual system is allowed to expand. The model determines whether construction of a dual system represents a net benefit, and if so, what is the best time to initiate the system (corresponding to maximization of social welfare). Conditions under which an analytic solution is possible are discussed and results of an application are summarized (including sensitivity to different parameters). The analysis allows identification of key parameters influencing attractiveness of dual water systems.

Study of thermal scattering for organic tissues through molecular dynamics

NASA Astrophysics Data System (ADS)

Ramos, Ricardo; Cantargi, Florencia; Marquez Damian, Jose Ignacio; Gonçalves-Carralves, Manuel Sztejnberg

2017-09-01

Boron Neutron Capture Therapy (BNCT) is an experimental therapy for tumors which is based on the nuclear reaction that occurs when 10B is irradiated with thermal neutrons. Calculations for BNCT with Monte Carlo N-Particle (MCNP) take into account the thermal scattering treatment for hydrogen bound in bulk water for any organic tissue. However, in these tissues, hydrogen is also present in macromolecules (protein, lipids, etc.) and in confined water. Thermal scattering cross section for hydrogen in an organic tissue can be determined by calculating the scattering law S(α,β). This function can be obtained with the nuclear data processing system NJOY from the vibrational frequency spectrum of an atom in a molecular system. We performed calculations of the frequency spectrum from molecular dynamics simulations using the program GROMACS. Systems composed of a peptide in a water box were considered, with different proportions of water molecules. All-atom potentials for modeling this molecules were used in order to represent the internal vibrational normal modes for the atoms of hydrogen. The results showed several internal normal modes that in the case of hydrogen bound in bulk water do not appear.

Dynamical properties of water-methanol solutions

NASA Astrophysics Data System (ADS)

Mallamace, Francesco; Corsaro, Carmelo; Mallamace, Domenico; Vasi, Cirino; Vasi, Sebastiano; Stanley, H. Eugene

2016-02-01

We study the relaxation times tα in the water-methanol system. We examine new data and data from the literature in the large temperature range 163 < T < 335 K obtained using different experimental techniques and focus on how tα affects the hydrogen bond structure of the system and the hydrophobicity of the alcohol methyl group. We examine the relaxation times at a fixed temperature as a function of the water molar fraction XW and observe two opposite behaviors in their curvature when the system moves from high to low T regimes. This behavior differs from that of an ideal solution in that it has excess values located at different molar fractions (XW = 0.5 for high T and 0.75 in the deep supercooled regime). We analyze the data and find that above a crossover temperature T ˜ 223 K, hydrophobicity plays a significant role and below it the water tetrahedral network dominates. This temperature is coincident with the fragile-to-strong dynamical crossover observed in confined water and supports the liquid-liquid phase transition hypothesis. At the same time, the reported data suggest that this crossover temperature (identified as the Widom line temperature) also depends on the alcohol concentration.

Structure and Dynamics of Water/Methanol Mixtures at Hydroxylated Silica Interfaces Relevant to Chromatography.

PubMed

Gupta, Prashant Kumar; Meuwly, Markus

2016-09-19

The spectroscopy and dynamics of water/methanol (MeOH) mixtures at hydroxylated silica surfaces is investigated from atomistic simulations. The particular focus is on how the structural dynamics of MeOH changes when comparing surface-bound and MeOH in the bulk. From analyzing the frequency frequency correlation functions it is found that the dynamics on the picosecond time scale differs by almost a factor of two. While the relaxation time is 2.0 ps for MeOH in the bulk solvent it is considerably slowed-down to 3.5 ps for surface-bound MeOH. Surface-adsorbed MeOH molecules reside there for several nanoseconds and their H-bonds are strongly oriented towards the surface-OH groups. These results are of particular relevance for chromatographic systems where the solvent may play a central role in their function. The present simulations suggest that surface-sensitive spectroscopic techniques should be useful in better characterizing such heterogeneous systems and provide detailed insight into solvent dynamics and structure relevant in chromatographic applications. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Modeling the effects of the variability of temperature-related dynamic viscosity on the thermal-affected zone of groundwater heat-pump systems

NASA Astrophysics Data System (ADS)

Lo Russo, Stefano; Taddia, Glenda; Cerino Abdin, Elena

2018-06-01

Thermal perturbation in the subsurface produced in an open-loop groundwater heat pump (GWHP) plant is a complex transport phenomenon affected by several factors, including the exploited aquifer's hydrogeological and thermal characteristics, well construction features, and the temporal dynamics of the plant's groundwater abstraction and reinjection system. Hydraulic conductivity has a major influence on heat transport because plume propagation, which occurs primarily through advection, tends to degrade following conductive heat transport and convection within moving water. Hydraulic conductivity is, in turn, influenced by water reinjection because the dynamic viscosity of groundwater varies with temperature. This paper reports on a computational analysis conducted using FEFLOW software to quantify how the thermal-affected zone (TAZ) is influenced by the variation in dynamic viscosity due to reinjected groundwater in a well-doublet scheme. The modeling results demonstrate non-negligible groundwater dynamic-viscosity variation that affects thermal plume propagation in the aquifer. This influence on TAZ calculation was enhanced for aquifers with high intrinsic permeability and/or substantial temperature differences between abstracted and post-heat-pump-reinjected groundwater.

Modeling the effects of the variability of temperature-related dynamic viscosity on the thermal-affected zone of groundwater heat-pump systems

NASA Astrophysics Data System (ADS)

Lo Russo, Stefano; Taddia, Glenda; Cerino Abdin, Elena

2018-01-01

Thermal perturbation in the subsurface produced in an open-loop groundwater heat pump (GWHP) plant is a complex transport phenomenon affected by several factors, including the exploited aquifer's hydrogeological and thermal characteristics, well construction features, and the temporal dynamics of the plant's groundwater abstraction and reinjection system. Hydraulic conductivity has a major influence on heat transport because plume propagation, which occurs primarily through advection, tends to degrade following conductive heat transport and convection within moving water. Hydraulic conductivity is, in turn, influenced by water reinjection because the dynamic viscosity of groundwater varies with temperature. This paper reports on a computational analysis conducted using FEFLOW software to quantify how the thermal-affected zone (TAZ) is influenced by the variation in dynamic viscosity due to reinjected groundwater in a well-doublet scheme. The modeling results demonstrate non-negligible groundwater dynamic-viscosity variation that affects thermal plume propagation in the aquifer. This influence on TAZ calculation was enhanced for aquifers with high intrinsic permeability and/or substantial temperature differences between abstracted and post-heat-pump-reinjected groundwater.

Socio-hydrologic modeling to understand and mediate the competition for water between agriculture development and environmental health: Murrumbidgee River basin, Australia

NASA Astrophysics Data System (ADS)

van Emmerik, T. H. M.; Li, Z.; Sivapalan, M.; Pande, S.; Kandasamy, J.; Savenije, H. H. G.; Chanan, A.; Vigneswaran, S.

2014-10-01

Competition for water between humans and ecosystems is set to become a flash point in the coming decades in many parts of the world. An entirely new and comprehensive quantitative framework is needed to establish a holistic understanding of that competition, thereby enabling the development of effective mediation strategies. This paper presents a modeling study centered on the Murrumbidgee River basin (MRB). The MRB has witnessed a unique system dynamics over the last 100 years as a result of interactions between patterns of water management and climate driven hydrological variability. Data analysis has revealed a pendulum swing between agricultural development and restoration of environmental health and ecosystem services over different stages of basin-scale water resource development. A parsimonious, stylized, quasi-distributed coupled socio-hydrologic system model that simulates the two-way coupling between human and hydrological systems of the MRB is used to mimic and explain dominant features of the pendulum swing. The model consists of coupled nonlinear ordinary differential equations that describe the interaction between five state variables that govern the co-evolution: reservoir storage, irrigated area, human population, ecosystem health, and environmental awareness. The model simulations track the propagation of the external climatic and socio-economic drivers through this coupled, complex system to the emergence of the pendulum swing. The model results point to a competition between human "productive" and environmental "restorative" forces that underpin the pendulum swing. Both the forces are endogenous, i.e., generated by the system dynamics in response to external drivers and mediated by humans through technology change and environmental awareness, respectively. Sensitivity analysis carried out with the model further reveals that socio-hydrologic modeling can be used as a tool to explain or gain insight into observed co-evolutionary dynamics of diverse human-water coupled systems. This paper therefore contributes to the ultimate development of a generic modeling framework that can be applied to human-water coupled systems in different climatic and socio-economic settings.

Middle Rio Grande Cooperative Water Model

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

Tidwell, Vince; Passell, Howard

2005-11-01

This is computer simulation model built in a commercial modeling product Called Studio Expert, developed by Powersim, Inc. The simulation model is built in a system dynamics environment, allowing the simulation of the interaction among multiple systems that are all changing over time. The model focuses on hydrology, ecology, demography, and economy of the Middle Rio Grande, with Water as the unifying feature.

Study on vibration characteristics of the shaft system for a dredging pump based on FEM

NASA Astrophysics Data System (ADS)

Zhai, L. M.; Qin, L.; Liu, C. Y.; Liu, X.; He, L. Y.; He, Y.; Wang, Z. W.

2012-11-01

The dynamic characteristics of the shaft system for a dredging pump were studied with the Finite Element Method (FEM) by SAMCEF ROTOR. At first, the influence of the fluid-solid coupling interaction of mud water and impeller, water sealing and pump shaft on the lateral critical speeds were analyzed. The results indicated that the mud water must be taken into consideration, while the water sealing need not to. Then the effects of radial and thrust rolling bearings on the lateral critical speeds were discussed, which shows that the radial bearing close to the impeller has greatest impact on the 1st order critical speed. At last, the upper and lower limits of the critical speeds of lateral, axial and torsional vibration were calculated. The rated speed of the dredging pump was far less than the predicted critical speed, which can ensure the safe operation of the unit. Each vibration mode is also shown in this paper. This dynamic analysis method offers some reference value on the research of vibration and stability of the shaft system in dredging pump.

Study of virgin olive oil clarification by settling under dynamic conditions.

PubMed

Gila, Abraham; Bejaoui, Mohamed Aymen; Beltrán, Gabriel; Aguilera, María Paz; Jiménez, Antonio

2018-04-16

Vertical centrifugation is the main method for virgin olive oil (VOO) clarification. However, in recent years, settling tanks are also being used to clarify the oils from decanters. They can operate under static or dynamic conditions. In this work, vertical centrifugation and settling under dynamic conditions for VOO clarification and their effects on VOO characteristics were compared. VOO quality parameters were not affected by the clarification systems studied. The vertical centrifugal separator (VCS) showed higher clarification efficiency, giving clarified oils with higher phenol content and better sensory characteristics. VOOs clarified by dynamic settling showed notable losses of phenols and worse sensory characteristics, since the tank purge system was not efficient, with most of the impurities remaining in the tanks. The VCS with minimal water addition is a quick operation with low water consumption and is a better option to produce VOOs of improved quality, especially in terms of longer shelf life and preservation of positive sensory notes. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

Climate Change Adaptation in the Western U.S.: the Case for Dynamic Rule Curves in Water Resources Management

NASA Astrophysics Data System (ADS)

Lee, S.; Hamlet, A. F.; Burges, S. J.

2008-12-01

Climate change in the Western U.S. will bring systematic hydrologic changes affecting many water resources systems. Successful adaptation to these changes, which will be ongoing through the 21st century, will require the 'rebalancing' of competing system objectives such as water supply, flood control, hydropower production, and environmental services in response to hydrologic (and other) changes. Although fixed operating policies for the operation of reservoirs has been a traditional approach to water management in the 20th century, the rapid pace of projected climate shifts (~0.5 F per decade), and the prohibitive costs of recursive policy intervention to mitigate impacts, suggest that more sophisticated approaches will be needed to cope with climate change on a long term basis. The use of 'dynamic rule curves' is an approach that maintains some of the key characteristics of current water management practice (reservoir rule curves) while avoiding many of the fundamental drawbacks of traditional water resources management strategies in a non-stationary climate. In this approach, water resources systems are optimized for each operational period using ensemble streamflow and/or water demand forecasts. The ensemble of optimized reservoir storage traces are then analyzed to produce a set of unique reservoir rule curves for each operational period reflecting the current state of the system. The potential advantage of this approach is that hydrologic changes associated with climate change (such as systematically warmer temperatures) can be captured explicitly in operational hydrologic forecasts, which would in turn inform the optimized reservoir management solutions, creating water resources systems that are largely 'self tending' as the climate system evolves. Furthermore, as hydrologic forecasting systems improve (e.g. in response to improved ENSO forecasting or other scientific advances), so does the performance of reservoir operations. An example of the approach is given for flood control in the Columbia River basin.

Hydration of Li+ -ion in atom-bond electronegativity equalization method-7P water: a molecular dynamics simulation study.

PubMed

Li, Xin; Yang, Zhong-Zhi

2005-02-22

We have carried out molecular dynamics simulations of a Li(+) ion in water over a wide range of temperature (from 248 to 368 K). The simulations make use of the atom-bond electronegativity equalization method-7P water model, a seven-site flexible model with fluctuating charges, which has accurately reproduced many bulk water properties. The recently constructed Li(+)-water interaction potential through fitting to the experimental and ab initio gas-phase binding energies and to the measured structures for Li(+)-water clusters is adopted in the simulations. ABEEM was proposed and developed in terms of partitioning the electron density into atom and bond regions and using the electronegativity equalization method (EEM) and the density functional theory (DFT). Based on a combination of the atom-bond electronegativity equalization method and molecular mechanics (ABEEM/MM), a new set of water-water and Li(+)-water potentials, successfully applied to ionic clusters Li(+)(H(2)O)(n)(n=1-6,8), are further investigated in an aqueous solution of Li(+) in the present paper. Two points must be emphasized in the simulations: first, the model allows for the charges on the interacting sites fluctuating as a function of time; second, the ABEEM-7P model has applied the parameter k(lp,H)(R(lp,H)) to explicitly describe the short-range interaction of hydrogen bond in the hydrogen bond interaction region, and has a new description for the hydrogen bond. The static, dynamic, and thermodynamic properties have been studied in detail. In addition, at different temperatures, the structural properties such as radial distribution functions, and the dynamical properties such as diffusion coefficients and residence times of the water molecules in the first hydration shell of Li(+), are also simulated well. These simulation results show that the ABEEM/MM-based water-water and Li(+)-water potentials appear to be robust giving the overall characteristic hydration properties in excellent agreement with experiments and other molecular dynamics simulations on similar system.

Groundwater-fed irrigation impacts spatially distributed temporal scaling behavior of the natural system: a spatio-temporal framework for understanding water management impacts

NASA Astrophysics Data System (ADS)

Condon, Laura E.; Maxwell, Reed M.

2014-03-01

Regional scale water management analysis increasingly relies on integrated modeling tools. Much recent work has focused on groundwater-surface water interactions and feedbacks. However, to our knowledge, no study has explicitly considered impacts of management operations on the temporal dynamics of the natural system. Here, we simulate twenty years of hourly moisture dependent, groundwater-fed irrigation using a three-dimensional, fully integrated, hydrologic model (ParFlow-CLM). Results highlight interconnections between irrigation demand, groundwater oscillation frequency and latent heat flux variability not previously demonstrated. Additionally, the three-dimensional model used allows for novel consideration of spatial patterns in temporal dynamics. Latent heat flux and water table depth both display spatial organization in temporal scaling, an important finding given the spatial homogeneity and weak scaling observed in atmospheric forcings. Pumping and irrigation amplify high frequency (sub-annual) variability while attenuating low frequency (inter-annual) variability. Irrigation also intensifies scaling within irrigated areas, essentially increasing temporal memory in both the surface and the subsurface. These findings demonstrate management impacts that extend beyond traditional water balance considerations to the fundamental behavior of the system itself. This is an important step to better understanding groundwater’s role as a buffer for natural variability and the impact that water management has on this capacity.

Towards a microscopic description of the free-energy landscape of water.

PubMed

Prada-Gracia, Diego; Shevchuk, Roman; Hamm, Peter; Rao, Francesco

2012-10-14

Free-energy landscape theory is often used to describe complex molecular systems. Here, a microscopic description of water structure and dynamics based on configuration-space-networks and molecular dynamics simulations of the TIP4P/2005 model is applied to investigate the free-energy landscape of water. The latter is built on top of a large set of water microstates describing the kinetic stability of local hydrogen-bond arrangements up to the second solvation shell. In temperature space, the landscape displays three different regimes. At around ambient conditions, the free-energy surface is characterized by many short-lived basins of attraction which are structurally well-defined (inhomogeneous regime). At lower temperatures instead, the liquid rapidly becomes homogeneous. In this regime, the free energy is funneled-like, with fully coordinated water arrangements at the bottom of the funnel. Finally, a third regime develops below the temperature of maximal compressibility (Widom line) where the funnel becomes steeper with few interconversions between microstates other than the fully coordinated ones. Our results present a way to manage the complexity of water structure and dynamics, connecting microscopic properties to its ensemble behavior.

A moist Boussinesq shallow water equations set for testing atmospheric models

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

Zerroukat, M., E-mail: mohamed.zerroukat@metoffice.gov.uk; Allen, T.

The shallow water equations have long been used as an initial test for numerical methods applied to atmospheric models with the test suite of Williamson et al. being used extensively for validating new schemes and assessing their accuracy. However the lack of physics forcing within this simplified framework often requires numerical techniques to be reworked when applied to fully three dimensional models. In this paper a novel two-dimensional shallow water equations system that retains moist processes is derived. This system is derived from three-dimensional Boussinesq approximation of the hydrostatic Euler equations where, unlike the classical shallow water set, we allowmore » the density to vary slightly with temperature. This results in extra (or buoyancy) terms for the momentum equations, through which a two-way moist-physics dynamics feedback is achieved. The temperature and moisture variables are advected as separate tracers with sources that interact with the mean-flow through a simplified yet realistic bulk moist-thermodynamic phase-change model. This moist shallow water system provides a unique tool to assess the usually complex and highly non-linear dynamics–physics interactions in atmospheric models in a simple yet realistic way. The full non-linear shallow water equations are solved numerically on several case studies and the results suggest quite realistic interaction between the dynamics and physics and in particular the generation of cloud and rain. - Highlights: • Novel shallow water equations which retains moist processes are derived from the three-dimensional hydrostatic Boussinesq equations. • The new shallow water set can be seen as a more general one, where the classical equations are a special case of these equations. • This moist shallow water system naturally allows a feedback mechanism from the moist physics increments to the momentum via buoyancy. • Like full models, temperature and moistures are advected as tracers that interact through a simplified yet realistic phase-change model. • This model is a unique tool to test numerical methods for atmospheric models, and physics–dynamics coupling, in a very realistic and simple way.« less

Nouvelles techniques pratiques pour la modelisation du comportement dynamique des systèmes eau-structure

NASA Astrophysics Data System (ADS)

Miquel, Benjamin

The dynamic or seismic behavior of hydraulic structures is, as for conventional structures, essential to assure protection of human lives. These types of analyses also aim at limiting structural damage caused by an earthquake to prevent rupture or collapse of the structure. The particularity of these hydraulic structures is that not only the internal displacements are caused by the earthquake, but also by the hydrodynamic loads resulting from fluid-structure interaction. This thesis reviews the existing complex and simplified methods to perform such dynamic analysis for hydraulic structures. For the complex existing methods, attention is placed on the difficulties arising from their use. Particularly, interest is given in this work on the use of transmitting boundary conditions to simulate the semi infinity of reservoirs. A procedure has been developed to estimate the error that these boundary conditions can introduce in finite element dynamic analysis. Depending on their formulation and location, we showed that they can considerably affect the response of such fluid-structure systems. For practical engineering applications, simplified procedures are still needed to evaluate the dynamic behavior of structures in contact with water. A review of the existing simplified procedures showed that these methods are based on numerous simplifications that can affect the prediction of the dynamic behavior of such systems. One of the main objectives of this thesis has been to develop new simplified methods that are more accurate than those existing. First, a new spectral analysis method has been proposed. Expressions for the fundamental frequency of fluid-structure systems, key parameter of spectral analysis, have been developed. We show that this new technique can easily be implemented in a spreadsheet or program, and that its calculation time is near instantaneous. When compared to more complex analytical or numerical method, this new procedure yields excellent prediction of the dynamic behavior of fluid-structure systems. Spectral analyses ignore the transient and oscillatory nature of vibrations. When such dynamic analyses show that some areas of the studied structure undergo excessive stresses, time history analyses allow a better estimate of the extent of these zones as well as a time notion of these excessive stresses. Furthermore, the existing spectral analyses methods for fluid-structure systems account only for the static effect of higher modes. Thought this can generally be sufficient for dams, for flexible structures the dynamic effect of these modes should be accounted for. New methods have been developed for fluid-structure systems to account for these observations as well as the flexibility of foundations. A first method was developed to study structures in contact with one or two finite or infinite water domains. This new technique includes flexibility of structures and foundations as well as the dynamic effect of higher vibration modes and variations of the levels of the water domains. Extension of this method was performed to study beam structures in contact with fluids. These new developments have also allowed extending existing analytical formulations of the dynamic properties of a dry beam to a new formulation that includes effect of fluid-structure interaction. The method yields a very good estimate of the dynamic behavior of beam-fluid systems or beam like structures in contact with fluid. Finally, a Modified Accelerogram Method (MAM) has been developed to modify the design earthquake into a new accelerogram that directly accounts for the effect of fluid-structure interaction. This new accelerogram can therefore be applied directly to the dry structure (i.e. without water) in order to calculate the dynamic response of the fluid-structure system. This original technique can include numerous parameters that influence the dynamic response of such systems and allows to treat analytically the fluid-structure interaction while keeping the advantages of finite element modeling.

Solving Water Crisis through Understanding of Hydrology and Human Systems: a Possible Target

NASA Astrophysics Data System (ADS)

Montanari, A.

2014-12-01

While the majority of the Earth surface is still in pristine conditions, the totality of the hydrological systems that are relevant to humans are human impacted, with the only exception of small headwater catchments. In fact, the limited transferability of water in space and time implies that water withdrawals from natural resources take place where and when water is needed. Therefore, hydrological systems are impacted where and when humans are, thereby causing a direct perturbation of all water bodies that are relevant to society. The current trend of population dynamics and the current status of water systems are such that the above impact will be not sustainable in the near future, therefore causing a water emergency that will be extended to all intensively populated regions of the world, with relevant implications on migration fluxes, political status and social security. Therefore mitigation actions are urgently needed, whose planning needs to be based on improved interpretations of the above impact. Up to recent times, hydrologists mainly concentrated their research on catchments where the human perturbation is limited, to improve our understanding of pristine hydrology. There were good motivations for this focus: given the relevant uncertainty affecting hydrological modeling, and the even greater uncertainty involved in societal modeling, hydrologists made an effort to separate hydrological and human dynamics. Nowadays, the urgency of the above need to mitigate the global water crisis through improved water resources management calls for a research attempt to bridge water and social sciences. The relevant research question is how to build operational models in order to fully account for the interactions and feedbacks between water resources systems and society. Given that uncertainty estimation is necessary for the operational application of model results, one of the crucial issues is how to quantify uncertainty by means of suitable assumptions. This talk will provide an introduction to the problem and a personal perspective to move forward to set up improved operational models to assist societal planning to mitigate the global water crisis.

Modelling soil-water dynamics in the rootzone of structured and water-repellent soils

NASA Astrophysics Data System (ADS)

Brown, Hamish; Carrick, Sam; Müller, Karin; Thomas, Steve; Sharp, Joanna; Cichota, Rogerio; Holzworth, Dean; Clothier, Brent

2018-04-01

In modelling the hydrology of Earth's critical zone, there are two major challenges. The first is to understand and model the processes of infiltration, runoff, redistribution and root-water uptake in structured soils that exhibit preferential flows through macropore networks. The other challenge is to parametrise and model the impact of ephemeral hydrophobicity of water-repellent soils. Here we have developed a soil-water model, which is based on physical principles, yet possesses simple functionality to enable easier parameterisation, so as to predict soil-water dynamics in structured soils displaying time-varying degrees of hydrophobicity. Our model, WEIRDO (Water Evapotranspiration Infiltration Redistribution Drainage runOff), has been developed in the APSIM Next Generation platform (Agricultural Production Systems sIMulation). The model operates on an hourly time-step. The repository for this open-source code is https://github.com/APSIMInitiative/ApsimX. We have carried out sensitivity tests to show how WEIRDO predicts infiltration, drainage, redistribution, transpiration and soil-water evaporation for three distinctly different soil textures displaying differing hydraulic properties. These three soils were drawn from the UNSODA (Unsaturated SOil hydraulic Database) soils database of the United States Department of Agriculture (USDA). We show how preferential flow process and hydrophobicity determine the spatio-temporal pattern of soil-water dynamics. Finally, we have validated WEIRDO by comparing its predictions against three years of soil-water content measurements made under an irrigated alfalfa (Medicago sativa L.) trial. The results provide validation of the model's ability to simulate soil-water dynamics in structured soils.

Hierarchical organization of eglin c native state dynamics is shaped by competing direct and water-mediated interactions.

PubMed

Materese, Christopher Kroboth; Goldmon, Christa Charisse; Papoian, Garegin A

2008-08-05

The native state dynamics of the small globular serine protease inhibitor eglin c has been studied in a long 336 ns computer simulation in explicit solvent. We have elucidated the energy landscape explored during the course of the simulation by using Principal Component Analysis. We observe several basins in the energy landscape in which the system lingers for extended periods. Through an iterative process we have generated a tree-like hierarchy of states describing the observed dynamics. We observe a range of divergent contact types including salt bridges, hydrogen bonds, hydrophilic interactions, and hydrophobic interactions, pointing to the frustration between competing interactions. Additionally, we find evidence of competing water-mediated interactions. Divergence in water-mediated interactions may be found to supplement existing direct contacts, but they are also found to be independent of such changes. Water-mediated contacts facilitate interactions between residues of like charge as observed in the simulation. Our results provide insight into the complexity of the dynamic native state of a globular protein and directly probe the residual frustration in the native state.

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes.

PubMed

Kürten, Charlotte; Syrén, Per-Olof

2016-01-16

Enzyme catalysis evolved in an aqueous environment. The influence of solvent dynamics on catalysis is, however, currently poorly understood and usually neglected. The study of water dynamics in enzymes and the associated thermodynamical consequences is highly complex and has involved computer simulations, nuclear magnetic resonance (NMR) experiments, and calorimetry. Water tunnels that connect the active site with the surrounding solvent are key to solvent displacement and dynamics. The protocol herein allows for the engineering of these motifs for water transport, which affects specificity, activity and thermodynamics. By providing a biophysical framework founded on theory and experiments, the method presented herein can be used by researchers without previous expertise in computer modeling or biophysical chemistry. The method will advance our understanding of enzyme catalysis on the molecular level by measuring the enthalpic and entropic changes associated with catalysis by enzyme variants with obstructed water tunnels. The protocol can be used for the study of membrane-bound enzymes and other complex systems. This will enhance our understanding of the importance of solvent reorganization in catalysis as well as provide new catalytic strategies in protein design and engineering.

Performance Analysis of a CO2 Heat Pump Water Heating System Under a Daily Change in a Simulated Demand

NASA Astrophysics Data System (ADS)

Yokoyama, Ryohei; Kohno, Yasuhiro; Wakui, Tetsuya; Takemura, Kazuhisa

Air-to-water heat pumps using CO2 as a refrigerant have been developed. In addition, water heating systems each of which combines a CO2 heat pump with a hot water storage tank have been commercialized and widespread. They are expected to contribute to energy saving in residential hot water supply. It has become more and more important to enhance the system performance. In this paper, the performance of a CO2 heat pump water heating system is analyzed under a daily change in a simulated hot water demand by numerical simulation. A static model of a CO2 heat pump and a dynamic model of a storage tank result in a set of differential algebraic equations, and it is solved numerically by a hierarchical combination of Runge-Kutta and Newton-Raphson methods. Daily changes in the temperature distributions in the storage tank and the system performance criteria such as volumes of stored and unused hot water, coefficient of performance, and storage and system efficiencies are clarified under a series of daily hot water demands during a month.

Sociohydrology of an Arid City: Development of a Coupled Model of Water Management in Las Vegas

NASA Astrophysics Data System (ADS)

Garcia, M. E.; Islam, S.; Portney, K. E.

2014-12-01

Rapidly growing cities in arid regions present a significant water management challenge. Key to tackling this challenge is understanding how and why some cities transition to more sustainable water management; acknowledging that urban water resources decisions are both responding to and precipitating hydrologic change, this question is best tackled through a sociohydrology approach. While coupling of natural and societal systems is in it's infancy in the field of hydrology, there is a strong tradition of studying coupled systems in the field of Socio-Ecological Systems. We build on Ostrom's Socio-Ecological Systems framework to develop a system dynamics model of water management for the Las Vegas metropolitan area using Vensim. A key objective our proposed modeling framework is to illuminate the dynamic interactions of the sociohydrologic system components and enable testing of various assumptions and strategies. The model of Las Vegas water management consists of five sub-modules: water supply, water demand, finances, public perception and policy making process. The development of the first three modules were based on clearly defined system structure. The public perception sub-module tracks the level public risk perception of a water supply shortage and represents the hypothesis that public risk perception is updated periodically when shortage events are experienced. The policy making process module uses an algorithm capturing the hypothesized decision making process to select policy actions (or in-action) from a set of feasible actions in response to the system states tracked by the model and observable to decision makers. The model was tested and parameterized using mix of quantitative data on water demands, supplies and costs and qualitative data from document analysis and interview data covering 1990 to 2010 period. Given that not only the parameters but also the structure of the public perception and the policy making process sub-systems is contested, a different approach must be taken to assess the robustness of these modules. Presented here is the development of the model, results of model testing against the historic reference modes using Las Vegas as an example, and future work planned to improve the robustness of the model.

Self-assembly formation of palm-based esters nano-emulsion: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Abdul Rahman, Mohd. Basyaruddin; Huan, Qiu-Yi; Tejo, Bimo A.; Basri, Mahiran; Salleh, Abu Bakar; Rahman, Raja Noor Zaliha Abdul

2009-10-01

Palm-oil esters (POEs) are unsaturated and non-ionic esters that can be prepared by enzymatic synthesis from palm oil. Their nano-emulsion properties possess great potential to act as drug carrier for transdermal drug delivery system. A ratio of 75:5:20 (water/POEs/Span20) was chosen from homogenous region in the phase diagram of our previous experimental work to undergo molecular dynamics simulation. A 15 ns molecular dynamics simulation of nano-emulsion system (water/POEs/Span20) was carried out using OPLS-AA force field. The aggregations of the oil and surfactant molecules are observed throughout the simulation. After 8 ns of simulation, the molecules start to aggregate to form one spherical micelle where the POEs molecules are surrounded by the non-ionic surfactant (Span20) molecules with an average size of 4.2 ± 0.05 nm. The size of the micelle and the ability of palm-based nano-emulsion to self-assemble suggest that this nano-emulsion can potentially use in transdermal drug delivery system.

Virus-host interactions and their roles in coral reef health and disease.

PubMed

Thurber, Rebecca Vega; Payet, Jérôme P; Thurber, Andrew R; Correa, Adrienne M S

2017-04-01

Coral reefs occur in nutrient-poor shallow waters, constitute biodiversity and productivity hotspots, and are threatened by anthropogenic disturbance. This Review provides an introduction to coral reef virology and emphasizes the links between viruses, coral mortality and reef ecosystem decline. We describe the distinctive benthic-associated and water-column- associated viromes that are unique to coral reefs, which have received less attention than viruses in open-ocean systems. We hypothesize that viruses of bacteria and eukaryotes dynamically interact with their hosts in the water column and with scleractinian (stony) corals to influence microbial community dynamics, coral bleaching and disease, and reef biogeochemical cycling. Last, we outline how marine viruses are an integral part of the reef system and suggest that the influence of viruses on reef function is an essential component of these globally important environments.

Influence of water table fluctuations on subsurface methane dynamics and surface fluxes in seasonally flooded subtropical pastures.

NASA Astrophysics Data System (ADS)

Chamberlain, S.; Gomez-Casanovas, N.; Boughton, E.; Keel, E.; Walter, M. T.; Groffman, P. M.; Sparks, J. P.

2015-12-01

Seasonally flooded subtropical pastures are major sources of methane (CH4), and periodic flooding drives complex emission dynamics from these ecosystems. Understanding the mechanisms of belowground CH4 dynamics driving soil surface fluxes is needed to better understand emissions from these systems and their response to environmental change. We investigated subsurface CH4 dynamics in relation to net surface fluxes using laboratory water table manipulations and compared these results to eddy covariance-measured fluxes to link within-soil CH4 dynamics to observed ecosystem fluxes. Pronounced hysteresis was observed in ecosystem CH4 fluxes during precipitation driven flooding events. This dynamic was replicated in mesocosm experiments, with maximum CH4 fluxes observed during periods of water table recession. Hysteresis dynamics were best explained by oxygen dynamics during precipitation recharge events and the oxidation of CH4 produced in organic soil horizons during water table recession. We observed distinct CH4 dynamics between surface organic and deeper mineral soil horizons. In surface organic soil horizons, high levels of CH4 production were temporally linked to observed surface emissions. In contrast, high concentrations of CH4 observed in deeper mineral soils did not contribute to surface fluxes. Methane production potentials in surface organic soils were orders of magnitude higher than in mineral soils, suggesting that over longer flooding regimes CH4 produced in mineral horizons is unlikely to be a significant component of net surface emissions. Our results demonstrate that distinct CH4 dynamics may be stratified by depth, and flooding of the near-surface organic soils drives the high magnitude CH4 fluxes observed from subtropical pastures. These results suggest that relatively small changes in pasture water table dynamics can drive large changes in net CH4 emissions if surface organic soils remain saturated over longer time scales.

Water in the Active Site of Ketosteroid Isomerase

PubMed Central

Hanoian, Philip; Hammes-Schiffer, Sharon

2011-01-01

Classical molecular dynamics simulations were utilized to investigate the structural and dynamical properties of water in the active site of ketosteroid isomerase (KSI) to provide insight into the role of these water molecules in the enzyme-catalyzed reaction. This reaction is thought to proceed via a dienolate intermediate that is stabilized by hydrogen bonding with residues Tyr16 and Asp103. A comparative study was performed for the wild-type (WT) KSI and the Y16F, Y16S, and Y16F/Y32F/Y57F (FFF) mutants. These systems were studied with three different bound ligands: equilenin, which is an intermediate analog, and the intermediate states of two steroid substrates. Several distinct water occupation sites were identified in the active site of KSI for the WT and mutant systems. Three additional sites were identified in the Y16S mutant that were not occupied in WT KSI or the other mutants studied. The number of water molecules directly hydrogen bonded to the ligand oxygen was approximately two waters in the Y16S mutant, one water in the Y16F and FFF mutants, and intermittent hydrogen bonding of one water molecule in WT KSI. The molecular dynamics trajectories of the Y16F and FFF mutants reproduced the small conformational changes of residue 16 observed in the crystal structures of these two mutants. Quantum mechanical/molecular mechanical calculations of 1H NMR chemical shifts of the protons in the active site hydrogen-bonding network suggest that the presence of water in the active site does not prevent the formation of short hydrogen bonds with far-downfield chemical shifts. The molecular dynamics simulations indicate that the active site water molecules exchange much more frequently for WT KSI and the FFF mutant than for the Y16F and Y16S mutants. This difference is most likely due to the hydrogen-bonding interaction between Tyr57 and an active site water molecule that is persistent in the Y16F and Y16S mutants but absent in the FFF mutant and significantly less probable in WT KSI. PMID:21710970

A Lidar at Clermont-Ferrand—France to describe the boundary layer dynamics, aerosols, cirrus and tropospheric water vapor

NASA Astrophysics Data System (ADS)

Baray, J. L.; Fréville, P.; Montoux, N.; Chauvigné, A.; Hadad, D.; Sellegri, K.

2018-04-01

A Rayleigh-Mie-Raman LIDAR provides vertical profiles of tropospheric variables at Clermont-Ferrand (France) since 2008, in order to describe the boundary layer dynamics, tropospheric aerosols, cirrus and water vapor. It is included in the EARLINET network. We performed hardware/software developments in order to upgrade the quality, calibration and improve automation. We present an overview of the system and some examples of measurements and a preliminary geophysical analysis of the data.

Integrated system dynamics toolbox for water resources planning.

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

Reno, Marissa Devan; Passell, Howard David; Malczynski, Leonard A.

2006-12-01

Public mediated resource planning is quickly becoming the norm rather than the exception. Unfortunately, supporting tools are lacking that interactively engage the public in the decision-making process and integrate over the myriad values that influence water policy. In the pages of this report we document the first steps toward developing a specialized decision framework to meet this need; specifically, a modular and generic resource-planning ''toolbox''. The technical challenge lies in the integration of the disparate systems of hydrology, ecology, climate, demographics, economics, policy and law, each of which influence the supply and demand for water. Specifically, these systems, their associatedmore » processes, and most importantly the constitutive relations that link them must be identified, abstracted, and quantified. For this reason, the toolbox forms a collection of process modules and constitutive relations that the analyst can ''swap'' in and out to model the physical and social systems unique to their problem. This toolbox with all of its modules is developed within the common computational platform of system dynamics linked to a Geographical Information System (GIS). Development of this resource-planning toolbox represents an important foundational element of the proposed interagency center for Computer Aided Dispute Resolution (CADRe). The Center's mission is to manage water conflict through the application of computer-aided collaborative decision-making methods. The Center will promote the use of decision-support technologies within collaborative stakeholder processes to help stakeholders find common ground and create mutually beneficial water management solutions. The Center will also serve to develop new methods and technologies to help federal, state and local water managers find innovative and balanced solutions to the nation's most vexing water problems. The toolbox is an important step toward achieving the technology development goals of this center.« less

GRACE storage-runoff hystereses reveal the dynamics of regional watersheds

EPA Science Inventory

Watersheds function as integrated systems where climate and geology govern the movement of water. In situ instrumentation can provide local-scale insights into the non-linear relationship between streamflow and water stored in a watershed as snow, soil moisture, and groundwater. ...

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations.

PubMed

Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y; Schwegler, Eric

2016-10-21

Establishing an accurate and predictive computational framework for the description of complex aqueous solutions is an ongoing challenge for density functional theory based first-principles molecular dynamics (FPMD) simulations. In this context, important advances have been made in recent years, including the development of sophisticated exchange-correlation functionals. On the other hand, simulations based on simple generalized gradient approximation (GGA) functionals remain an active field, particularly in the study of complex aqueous solutions due to a good balance between the accuracy, computational expense, and the applicability to a wide range of systems. Such simulations are often performed at elevated temperatures to artificially "correct" for GGA inaccuracies in the description of liquid water; however, a detailed understanding of how the choice of temperature affects the structure and dynamics of other components, such as solvated ions, is largely unknown. To address this question, we carried out a series of FPMD simulations at temperatures ranging from 300 to 460 K for liquid water and three representative aqueous solutions containing solvated Na + , K + , and Cl - ions. We show that simulations at 390-400 K with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional yield water structure and dynamics in good agreement with experiments at ambient conditions. Simultaneously, this computational setup provides ion solvation structures and ion effects on water dynamics consistent with experiments. Our results suggest that an elevated temperature around 390-400 K with the PBE functional can be used for the description of structural and dynamical properties of liquid water and complex solutions with solvated ions at ambient conditions.

Dynamics of aqueous binary glass-formers confined in MCM-41.

PubMed

Elamin, Khalid; Jansson, Helén; Swenson, Jan

2015-05-21

Dielectric permittivity measurements were performed on water solutions of propylene glycol (PG) and propylene glycol monomethyl ether (PGME) confined in 21 Å pores of the silica matrix MCM-41 C10 in wide frequency (10(-2)-10(6) Hz) and temperature (130-250 K) ranges. The aim was to elucidate how the formation of large hydrogen bonded structural entities, found in bulk solutions of PGME, was affected by the confined geometry, and to make comparisons with the dynamic behavior of the PG-water system. For all solutions the measurements revealed four almost concentration independent relaxation processes. The intensity of the fastest process is low compared to the other relaxation processes and might be caused by both hydroxyl groups of the pore surfaces and by local motions of water and solute molecules. The second fastest process contains contributions from both the main water relaxation as well as the intrinsic β-relaxation of the solute molecules. The third fastest process is the viscosity related α-relaxation. Its concentration independency is very different compared to the findings for the corresponding bulk systems, particularly for the PGME-water system. The experimental data suggests that the surface interactions induce a micro-phase separation of the two liquids, resulting in a full molecular layer of water molecules coordinating to the hydrophilic hydroxyl groups on the surfaces of the silica pores. This, in turn, increases the geometrical confinement effect for the remaining solution even more and prevents the building up of the same type of larger structural entities in the PGME-water system as in the corresponding bulk solutions. The slowest process is mainly hidden in the high conductivity contribution at low frequencies, but its temperature dependence can be extracted for the PGME-water system. However, its origin is not fully clear, as will be discussed.

Water interactions with condensed organic phases: a combined experimental and theoretical study of molecular-level processes

NASA Astrophysics Data System (ADS)

Johansson, Sofia M.; Kong, Xiangrui; Thomson, Erik S.; Papagiannakopoulos, Panos; Pettersson, Jan B. C.; Lovrić, Josip; Toubin, Céline

2016-04-01

Water uptake on aerosol particles modifies their chemistry and microphysics with important implications for air quality and climate. A large fraction of the atmospheric aerosol consists of organic aerosol particles or inorganic particles with condensed organic components. Here, we combine laboratory studies using the environmental molecular beam (EMB) method1 with molecular dynamics (MD) simulations to characterize water interactions with organic surfaces in detail. The over-arching aim is to characterize the mechanisms that govern water uptake, in order to guide the development of physics-based models to be used in atmospheric modelling. The EMB method enables molecular level studies of interactions between gases and volatile surfaces at near ambient pressure,1 and the technique may provide information about collision dynamics, surface and bulk accommodation, desorption and diffusion kinetics. Molecular dynamics simulations provide complementary information about the collision dynamics and initial interactions between gas molecules and the condensed phase. Here, we focus on water interactions with condensed alcohol phases that serve as highly simplified proxies for systems in the environment. Gas-surface collisions are in general found to be highly inelastic and result in efficient surface accommodation of water molecules. As a consequence, surface accommodation of water can be safely assumed to be close to unity under typical ambient conditions. Bulk accommodation is inefficient on solid alcohol and the condensed materials appear to produce hydrophobic surface structures, with limited opportunities for adsorbed water to form hydrogen bonds with surface molecules. Accommodation is significantly more efficient on the dynamic liquid alcohol surfaces. The results for n-butanol (BuOH) are particularly intriguing where substantial changes in water accommodation taking place over a 10 K interval below and above the BuOH melting point.2 The governing mechanisms for the observed water accommodation are discussed based on the combined EMB and MD results. The studies illustrate that the detailed surface properties of the condensed organic phase may substantially modify water uptake, with potential implications for the properties and action of aerosols and clouds in the Earth system. References: 1. X.R. Kong, E. S. Thomson, P. Papagiannakopoulos, S.M. Johansson, and J.B.C. Pettersson, Water Accommodation on Ice and Organic Surfaces: Insights from Environmental Molecular Beam Experiments. J. Phys. Chem. B 118 (2014) 13378-13386. 2. P. Papagiannakopoulos, X. Kong, E. S. Thomson, N. Marković, and J. B. C. Pettersson, Surface Transformations and Water Uptake on Liquid and Solid Butanol near the Melting Temperature. J. Phys. Chem. C 117 (2013) 6678-6685.

A phenomenological approach to modeling chemical dynamics in nonlinear and two-dimensional spectroscopy.

PubMed

Ramasesha, Krupa; De Marco, Luigi; Horning, Andrew D; Mandal, Aritra; Tokmakoff, Andrei

2012-04-07

We present an approach for calculating nonlinear spectroscopic observables, which overcomes the approximations inherent to current phenomenological models without requiring the computational cost of performing molecular dynamics simulations. The trajectory mapping method uses the semi-classical approximation to linear and nonlinear response functions, and calculates spectra from trajectories of the system's transition frequencies and transition dipole moments. It rests on identifying dynamical variables important to the problem, treating the dynamics of these variables stochastically, and then generating correlated trajectories of spectroscopic quantities by mapping from the dynamical variables. This approach allows one to describe non-Gaussian dynamics, correlated dynamics between variables of the system, and nonlinear relationships between spectroscopic variables of the system and the bath such as non-Condon effects. We illustrate the approach by applying it to three examples that are often not adequately treated by existing analytical models--the non-Condon effect in the nonlinear infrared spectra of water, non-Gaussian dynamics inherent to strongly hydrogen bonded systems, and chemical exchange processes in barrier crossing reactions. The methods described are generally applicable to nonlinear spectroscopy throughout the optical, infrared and terahertz regions.

Microbial dynamics in acetate-enriched ballast water at different temperatures.

PubMed

Stehouwer, Peter Paul; van Slooten, Cees; Peperzak, Louis

2013-10-01

The spread of invasive species through ships' ballast water is considered as a major ecological threat to the world's oceans. For that reason, the International Maritime Organization (IMO) has set performance standards for ballast water discharge. Ballast water treatment systems have been developed that employ either UV-radiation or 'active substances' to reduce the concentration of living cells to below the IMOs standards. One such active substance is a chemical mixture known as Peraclean(®) Ocean. The residual of Peraclean(®) Ocean is acetate that might be present at high concentrations in discharged ballast water. In cold coastal waters the breakdown of acetate might be slow, causing a buildup of acetate concentrations in the water if regularly discharged by ships. To study the potential environmental impact, microbial dynamics and acetate degradation were measured in discharge water from a Peraclean(®) Ocean treatment system in illuminated microcosms. In addition, microbial dynamics and acetate degradation were studied at -1, 4, 10, 15 and 25°C in dark microcosms that simulated enclosed ballast water tanks. Acetate breakdown indeed occurred faster at higher temperatures. At 25°C the highest bacteria growth, fastest nutrient and oxygen consumption and highest DOC reduction occurred. On the other hand, at -1°C bacterial growth was strongly delayed, only starting to increase after 12 days. Furthermore, at 25°C the acetate pool was not depleted, probably due to nutrient and oxygen limitation. This means that not all acetate will be broken down in ballast water tanks, even during long voyages in warm waters. In addition, at low temperatures acetate breakdown in ballast water tanks and in discharged water will be extremely slow. Therefore, regular discharge of acetate enriched ballast water in harbors and bays may cause eutrophication and changes in the microbial community, especially in colder regions. Copyright © 2013 Elsevier Inc. All rights reserved.

Effect of dynamic load on water flow boiling CHF in rectangular channels

NASA Astrophysics Data System (ADS)

Zhang, Zhao; Song, Baoyin; Li, Gang; Cao, Xi

2018-06-01

Experimental investigation into flow boiling critical heat flux (CHF) characteristics in narrow rectangular channels was performed under rotating state using distilled water as working fluids. The effects of mass velocity, inlet temperature and heating orientation on CHF under dynamic load were analyzed and discussed in this paper. The results show that the dynamic load obviously influences the CHF through enhancing two-phase mixing up and bubble separating. The greater the dynamic load, the higher the CHF values. The CHF values increase with the increase of mass velocity and inlet subcooling in the experimental range. The magnitude of CHF increase with the dynamic load for bottom heating is greater than that for up heating. The present study and its newly correlation may provide some technical supports in designing the airborne vapor cycle system.

Communication: Microsecond dynamics of the protein and water affect electron transfer in a bacterial bc1 complex

NASA Astrophysics Data System (ADS)

Martin, Daniel R.; Matyushov, Dmitry V.

2015-04-01

Cross-membrane electron transport between cofactors localized in proteins of mitochondrial respiration and bacterial photosynthesis is the source of all biological energy. The statistics and dynamics of nuclear fluctuations in these protein/membrane/water heterogeneous systems are critical for their energetic efficiency. The results of 13 μs of atomistic molecular dynamics simulations of the membrane-bound bc1 bacterial complex are analyzed here. The reaction is affected by a broad spectrum of nuclear modes, with the slowest dynamics in the range of time-scales ˜0.1-1.6 μs contributing half of the reaction reorganization energy. Two reorganization energies are required to describe protein electron transfer due to dynamical arrest of protein conformations on the observation window. This mechanistic distinction allows significant lowering of activation barriers for reactions in proteins.

Mode and Intermediate Waters in Earth System Models

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

Gnanadesikan, Anand; Sarmiento, Jorge L.

This report describes work done as part of a joint Princeton-Johns Hopkins project to look at the impact of mode and intermediate waters in Earth System Models. The Johns Hopkins portion of this work focussed on the role of lateral mixing in ventilating such waters, with important implications for hypoxia, the uptake of anthropogenic carbon, the dynamics of El Nino and carbon pumps. The Johns Hopkins group also collaborated with the Princeton Group to help develop a watermass diagnostics framework.

Soil water dynamics and nitrate leaching under corn-soybean rotation, continuous corn, and kura clover

USDA-ARS?s Scientific Manuscript database

Improving the water quantity and water quality impacts of corn (Zea mays L.)- and soybean (Glycine max L.)-based cropping systems is a key challenge for agriculture in the US Midwest and similar regions around the world. Long-term field experiments are important for documenting those effects and exp...

Nonlinear absorption dynamics using field-induced surface hopping: zinc porphyrin in water.

PubMed

Röhr, Merle I S; Petersen, Jens; Wohlgemuth, Matthias; Bonačić-Koutecký, Vlasta; Mitrić, Roland

2013-05-10

We wish to present the application of our field-induced surface-hopping (FISH) method to simulate nonlinear absorption dynamics induced by strong nonresonant laser fields. We provide a systematic comparison of the FISH approach with exact quantum dynamics simulations on a multistate model system and demonstrate that FISH allows for accurate simulations of nonlinear excitation processes including multiphoton electronic transitions. In particular, two different approaches for simulating two-photon transitions are compared. The first approach is essentially exact and involves the solution of the time-dependent Schrödinger equation in an extended manifold of excited states, while in the second one only transiently populated nonessential states are replaced by an effective quadratic coupling term, and dynamics is performed in a considerably smaller manifold of states. We illustrate the applicability of our method to complex molecular systems by simulating the linear and nonlinear laser-driven dynamics in zinc (Zn) porphyrin in the gas phase and in water. For this purpose, the FISH approach is connected with the quantum mechanical-molecular mechanical approach (QM/MM) which is generally applicable to large classes of complex systems. Our findings that multiphoton absorption and dynamics increase the population of higher excited states of Zn porphyrin in the nonlinear regime, in particular in solution, provides a means for manipulating excited-state properties, such as transient absorption dynamics and electronic relaxation. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

173. Photocopy of drawing (1963 piping drawing by General Dynamics/Astronautics) ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

173. Photocopy of drawing (1963 piping drawing by General Dynamics/Astronautics) COMPRESSED AIR AND WATER SYSTEM SCHEMATIC FOR THE MST, SHEET P38 - Vandenberg Air Force Base, Space Launch Complex 3, Launch Pad 3 East, Napa & Alden Roads, Lompoc, Santa Barbara County, CA

Systems Reliability Framework for Surface Water Sustainability and Risk Management

NASA Astrophysics Data System (ADS)

Myers, J. R.; Yeghiazarian, L.

2016-12-01

With microbial contamination posing a serious threat to the availability of clean water across the world, it is necessary to develop a framework that evaluates the safety and sustainability of water systems in respect to non-point source fecal microbial contamination. The concept of water safety is closely related to the concept of failure in reliability theory. In water quality problems, the event of failure can be defined as the concentration of microbial contamination exceeding a certain standard for usability of water. It is pertinent in watershed management to know the likelihood of such an event of failure occurring at a particular point in space and time. Microbial fate and transport are driven by environmental processes taking place in complex, multi-component, interdependent environmental systems that are dynamic and spatially heterogeneous, which means these processes and therefore their influences upon microbial transport must be considered stochastic and variable through space and time. A physics-based stochastic model of microbial dynamics is presented that propagates uncertainty using a unique sampling method based on artificial neural networks to produce a correlation between watershed characteristics and spatial-temporal probabilistic patterns of microbial contamination. These results are used to address the question of water safety through several sustainability metrics: reliability, vulnerability, resilience and a composite sustainability index. System reliability is described uniquely though the temporal evolution of risk along watershed points or pathways. Probabilistic resilience describes how long the system is above a certain probability of failure, and the vulnerability metric describes how the temporal evolution of risk changes throughout a hierarchy of failure levels. Additionally our approach allows for the identification of contributions in microbial contamination and uncertainty from specific pathways and sources. We expect that this framework will significantly improve the efficiency and precision of sustainable watershed management strategies through providing a better understanding of how watershed characteristics and environmental parameters affect surface water quality and sustainability. With microbial contamination posing a serious threat to the availability of clean water across the world, it is necessary to develop a framework that evaluates the safety and sustainability of water systems in respect to non-point source fecal microbial contamination. The concept of water safety is closely related to the concept of failure in reliability theory. In water quality problems, the event of failure can be defined as the concentration of microbial contamination exceeding a certain standard for usability of water. It is pertinent in watershed management to know the likelihood of such an event of failure occurring at a particular point in space and time. Microbial fate and transport are driven by environmental processes taking place in complex, multi-component, interdependent environmental systems that are dynamic and spatially heterogeneous, which means these processes and therefore their influences upon microbial transport must be considered stochastic and variable through space and time. A physics-based stochastic model of microbial dynamics is presented that propagates uncertainty using a unique sampling method based on artificial neural networks to produce a correlation between watershed characteristics and spatial-temporal probabilistic patterns of microbial contamination. These results are used to address the question of water safety through several sustainability metrics: reliability, vulnerability, resilience and a composite sustainability index. System reliability is described uniquely though the temporal evolution of risk along watershed points or pathways. Probabilistic resilience describes how long the system is above a certain probability of failure, and the vulnerability metric describes how the temporal evolution of risk changes throughout a hierarchy of failure levels. Additionally our approach allows for the identification of contributions in microbial contamination and uncertainty from specific pathways and sources. We expect that this framework will significantly improve the efficiency and precision of sustainable watershed management strategies through providing a better understanding of how watershed characteristics and environmental parameters affect surface water quality and sustainability.

Estimating spatio-temporal dynamics of stream total phosphate concentration by soft computing techniques.

PubMed

Chang, Fi-John; Chen, Pin-An; Chang, Li-Chiu; Tsai, Yu-Hsuan

2016-08-15

This study attempts to model the spatio-temporal dynamics of total phosphate (TP) concentrations along a river for effective hydro-environmental management. We propose a systematical modeling scheme (SMS), which is an ingenious modeling process equipped with a dynamic neural network and three refined statistical methods, for reliably predicting the TP concentrations along a river simultaneously. Two different types of artificial neural network (BPNN-static neural network; NARX network-dynamic neural network) are constructed in modeling the dynamic system. The Dahan River in Taiwan is used as a study case, where ten-year seasonal water quality data collected at seven monitoring stations along the river are used for model training and validation. Results demonstrate that the NARX network can suitably capture the important dynamic features and remarkably outperforms the BPNN model, and the SMS can effectively identify key input factors, suitably overcome data scarcity, significantly increase model reliability, satisfactorily estimate site-specific TP concentration at seven monitoring stations simultaneously, and adequately reconstruct seasonal TP data into a monthly scale. The proposed SMS can reliably model the dynamic spatio-temporal water pollution variation in a river system for missing, hazardous or costly data of interest. Copyright © 2016 Elsevier B.V. All rights reserved.

Proton transfer in liquid water confined inside graphene slabs

NASA Astrophysics Data System (ADS)

Tahat, Amani; Martí, Jordi

2015-09-01

The microscopic structure and dynamics of an excess proton in water constrained in narrow graphene slabs between 0.7 and 3.1 nm wide has been studied by means of a series of molecular dynamics simulations. Interaction of water and carbon with the proton species was modeled using a multistate empirical valence bond Hamiltonian model. The analysis of the effects of confinement on proton solvation structure and on its dynamical properties has been considered for varying densities. The system is organized in one interfacial and a bulk-like region, both of variable size. In the widest interplate separations, the lone proton shows a marked tendency to place itself in the bulk phase of the system, due to the repulsive interaction with the carbon atoms. However, as the system is compressed and the proton is forced to move to the vicinity of graphene walls it moves closer to the interface, producing a neat enhancement of the local structure. We found a marked slowdown of proton transfer when the separation of the two graphene plates is reduced. In the case of lowest distances between graphene plates (0.7 and 0.9 nm), only one or two water layers persist and the two-dimensional character of water structure becomes evident. By means of spectroscopical analysis, we observed the persistence of Zundel and Eigen structures in all cases, although at low interplate separations a signature frequency band around 2500 cm-1 suffers a blue shift and moves to characteristic values of asymmetric hydronium ion vibrations, indicating some unstability of the typical Zundel-Eigen moieties and their eventual conversion to a single hydronium species solvated by water.

A many-body dissipative particle dynamics study of forced water-oil displacement in capillary.

PubMed

Chen, Chen; Zhuang, Lin; Li, Xuefeng; Dong, Jinfeng; Lu, Juntao

2012-01-17

The forced water-oil displacement in capillary is a model that has important applications such as the groundwater remediation and the oil recovery. Whereas it is difficult for experimental studies to observe the displacement process in a capillary at nanoscale, the computational simulation is a unique approach in this regard. In the present work, the many-body dissipative particle dynamics (MDPD) method is employed to simulate the process of water-oil displacement in capillary with external force applied by a piston. As the property of all interfaces involved in this system can be manipulated independently, the dynamic displacement process is studied systematically under various conditions of distinct wettability of water in capillary and miscibility between water and oil as well as of different external forces. By analyzing the dependence of the starting force on the properties of water/capillary and water/oil interfaces, we find that there exist two different modes of the water-oil displacement. In the case of stronger water-oil interaction, the water particles cannot displace those oil particles sticking to the capillary wall, leaving a low oil recovery efficiency. To minimize the residual oil content in capillary, enhancing the wettability of water and reducing the external force will be beneficial. This simulation study provides microscopic insights into the water-oil displacement process in capillary and guiding information for relevant applications. © 2011 American Chemical Society

Pathways of soil moisture controls on boundary layer dynamics

NASA Astrophysics Data System (ADS)

Siqueira, M.; Katul, G.; Porporato, A.

2007-12-01

Soil moisture controls on precipitation are now receiving significant attention in climate systems because the memory of their variability is much slower than the memory of the fast atmospheric processes. We propose a new model that integrates soil water dynamics, plant hydraulics and stomatal responses to water availability to estimate root water uptake and available energy partitioning, as well as feedbacks to boundary layer dynamics (in terms of water vapor and heat input to the atmospheric system). Using a simplified homogenization technique, the model solves the intrinsically 3-D soil water movement equations by two 1-D coupled Richards' equations. The first resolves the radial water flow from bulk soil to soil-root interface to estimate root uptake (assuming the vertical gradients in moisture persist during the rapid lateral flow), and then it solves vertical water movement through the soil following the radial moisture adjustments. The coupling between these two equations is obtained by area averaging the soil moisture in the radial domain (i.e. homogenization) to calculate the vertical fluxes. For each vertical layer, the domain is discretized in axi-symmetrical grid with constant soil properties. This is deemed to be appropriate given the fact that the root uptake occurs on much shorter time scales closely following diurnal cycles, while the vertical water movement is more relevant to the inter-storm time scale. We show that this approach was able to explicitly simulate known features of root uptake such as diurnal hysteresis of canopy conductance, water redistribution by roots (hydraulic lift) and downward shift of root uptake during drying cycles. The model is then coupled with an atmospheric boundary layer (ABL) growth model thereby permitting us to explore low-dimensional elements of the interaction between soil moisture and ABL states commensurate with the lifting condensation level.

Water transport dynamics in trees and stands

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

Pallardy, S.G.; Cermak, J.; Ewers, F.W.

1995-07-01

Water transport dynamics in trees and stands of conifers have certain features that are characteristic of this group and are at least rare among angiosperms. Among these features is the xylem transport system that is dependent on tracheids for long-distance water transport. Tracheid-containing xylem is relatively inefficient, a property that can reduce submaximum allowable rates of gas exchange, but tracheids also offer substantial capacity for water storage and high resistance to freezing-induced dysfunction. Thus, they are quite compatible with the typical evergreen habit and long transpiration season of conifers. At the stand level, canopy transpiration in conifers is primarily controlledmore » by stomatal conductance. In contrast, in dense canopies of angio-sperms, particularly those of tropical forests with limited air mixing, stand transpiration is limited by radiation input rather than by stomatal control. Because of their evergreen habit a greater proportion of evapotranspiration in conifer forests is associated with evaporation of water intercepted by the tree crowns. Other features of transport dynamics are characteristic of most conifers, but are not unique to this group. Among these features are typically shallow root systems that often must supply water in winter to replace transpiration needs of evergreen species, common occurrence of mycorrhizae that enhance mineral and water uptake, and drought tolerance adaptations that include elements of both dehydration avoidance (e.g., stomatal closure under water stress, shifts in allocation of dry matter to below-ground sinks) and dehydration tolerance (e.g., capacity for acclimation of photosynthetic apparatus to drought, osmotic adjustment). Transpiration rates from conifer foliage often are lower than those of deciduous angiosperms, probably because of the lower maximum capacity of tracheid-bearing xylem to transport water.« less

In-pipe water quality monitoring in water supply systems under steady and unsteady state flow conditions: a quantitative assessment.

PubMed

Aisopou, Angeliki; Stoianov, Ivan; Graham, Nigel J D

2012-01-01

Monitoring the quality of drinking water from the treatment plant to the consumers tap is critical to ensure compliance with national standards and/or WHO guideline levels. There are a number of processes and factors affecting the water quality during transmission and distribution which are little understood. A significant obstacle for gaining a detailed knowledge of various physical and chemical processes and the effect of the hydraulic conditions on the water quality deterioration within water supply systems is the lack of reliable and low-cost (both capital and O & M) water quality sensors for continuous monitoring. This paper has two objectives. The first one is to present a detailed evaluation of the performance of a novel in-pipe multi-parameter sensor probe for reagent- and membrane-free continuous water quality monitoring in water supply systems. The second objective is to describe the results from experimental research which was conducted to acquire continuous water quality and high-frequency hydraulic data for the quantitative assessment of the water quality changes occurring under steady and unsteady-state flow conditions. The laboratory and field evaluation of the multi-parameter sensor probe showed that the sensors have a rapid dynamic response, average repeatability and unreliable accuracy. The uncertainties in the sensor data present significant challenges for the analysis and interpretation of the acquired data and their use for water quality modelling, decision support and control in operational systems. Notwithstanding these uncertainties, the unique data sets acquired from transmission and distribution systems demonstrated the deleterious effect of unsteady state flow conditions on various water quality parameters. These studies demonstrate: (i) the significant impact of the unsteady-state hydraulic conditions on the disinfectant residual, turbidity and colour caused by the re-suspension of sediments, scouring of biofilms and tubercles from the pipe and increased mixing, and the need for further experimental research to investigate these interactions; (ii) important advances in sensor technologies which provide unique opportunities to study both the dynamic hydraulic conditions and water quality changes in operational systems. The research in these two areas is critical to better understand and manage the water quality deterioration in ageing water transmission and distribution systems. Copyright © 2011 Elsevier Ltd. All rights reserved.

Protein electron transfer: is biology (thermo)dynamic?

NASA Astrophysics Data System (ADS)

Matyushov, Dmitry V.

2015-12-01

Simple physical mechanisms are behind the flow of energy in all forms of life. Energy comes to living systems through electrons occupying high-energy states, either from food (respiratory chains) or from light (photosynthesis). This energy is transformed into the cross-membrane proton-motive force that eventually drives all biochemistry of the cell. Life’s ability to transfer electrons over large distances with nearly zero loss of free energy is puzzling and has not been accomplished in synthetic systems. The focus of this review is on how this energetic efficiency is realized. General physical mechanisms and interactions that allow proteins to fold into compact water-soluble structures are also responsible for a rugged landscape of energy states and a broad distribution of relaxation times. Specific to a protein as a fluctuating thermal bath is the protein-water interface, which is heterogeneous both dynamically and structurally. The spectrum of interfacial fluctuations is a consequence of protein’s elastic flexibility combined with a high density of surface charges polarizing water dipoles into surface nanodomains. Electrostatics is critical to the protein function and the relevant questions are: (i) What is the spectrum of interfacial electrostatic fluctuations? (ii) Does the interfacial biological water produce electrostatic signatures specific to proteins? (iii) How is protein-mediated chemistry affected by electrostatics? These questions connect the fluctuation spectrum to the dynamical control of chemical reactivity, i.e. the dependence of the activation free energy of the reaction on the dynamics of the bath. Ergodicity is often broken in protein-driven reactions and thermodynamic free energies become irrelevant. Continuous ergodicity breaking in a dense spectrum of relaxation times requires using dynamically restricted ensembles to calculate statistical averages. When applied to the calculation of the rates, this formalism leads to the nonergodic activated kinetics, which extends the transition-state theory to dynamically dispersive media. Releasing the grip of thermodynamics in kinetic calculations through nonergodicity provides the mechanism for an efficient optimization between reaction rates and the spectrum of relaxation times of the protein-water thermal bath. Bath dynamics, it appears, play as important role as the free energy in optimizing biology’s performance.

Molecular Dynamics Simulation Studies of Caffeine Aggregation in Aqueous Solution

PubMed Central

Tavagnacco, Letizia; Schnupf, Udo; Mason, Philip E.; Saboungi, Marie-Louise; Cesàro, Attilio; Brady, John W.

2011-01-01

Molecular dynamics simulations were carried out on a system of eight independent caffeine molecules in a periodic box of water at 300 K, representing a solution near the solubility limit for caffeine at room temperature, using a newly-developed CHARMM-type force field for caffeine in water. Simulations were also conducted for single caffeine molecules in water using two different water models (TIP3P and TIP4P). Water was found to structure in a complex fashion around the planar caffeine molecules, which was not sensitive to the water model used. As expected, extensive aggregation of the caffeine molecules was observed, with the molecules stacking their flat faces against one another like coins, with their methylene groups staggered to avoid steric clashes. A dynamic equilibrum was observed between large n-mers, including stacks with all eight solute molecules, and smaller clusters, with the calculated osmotic coefficient being in acceptable agreement with the experimental value. The insensitivity of the results to water model and the congruence with experimental thermodynamic data suggest that the observed stacking interactions are a realistic representation of the actual association mechanism in aqueous caffeine solutions. PMID:21812485

Probing the dynamic nature of water molecules and their influences on ligand binding in a model binding site.

PubMed

Cappel, Daniel; Wahlström, Rickard; Brenk, Ruth; Sotriffer, Christoph A

2011-10-24

The model binding site of the cytochrome c peroxidase (CCP) W191G mutant is used to investigate the structural and dynamic properties of the water network at the buried cavity using computational methods supported by crystallographic analysis. In particular, the differences of the hydration pattern between the uncomplexed state and various complexed forms are analyzed as well as the differences between five complexes of CCP W191G with structurally closely related ligands. The ability of docking programs to correctly handle the water molecules in these systems is studied in detail. It is found that fully automated prediction of water replacement or retention upon docking works well if some additional preselection is carried out but not necessarily if the entire water network in the cavity is used as input. On the other hand, molecular interaction fields for water calculated from static crystal structures and hydration density maps obtained from molecular dynamics simulations agree very well with crystallographically observed water positions. For one complex, the docking and MD results sensitively depend on the quality of the starting structure, and agreement is obtained only after redetermination of the crystal structure and refinement at higher resolution.

A framework for identifying water management typologies for agent based modeling of water resources and its application in the Boise River Basin, USA.

NASA Astrophysics Data System (ADS)

Kaiser, K. E.; Flores, A. N.; Hillis, V.; Moroney, J.; Schneider, J.

2017-12-01

Modeling the management of water resources necessitates incorporation of complex social and hydrologic dynamics. Simulation of these socio-ecological systems requires characterization of the decision-making process of relevant actors, the mechanisms through which they exert control on the biophysical system, their ability to react and adapt to regional environmental conditions, and the plausible behaviors in response to changes in those conditions. Agent based models (ABMs) are a useful tool in simulating these complex adaptive systems because they can dynamically couple hydrological models and the behavior of decision making actors. ABMs can provide a flexible, integrated framework that can represent multi-scale interactions, and the heterogeneity of information networks and sources. However, the variability in behavior of water management actors across systems makes characterizing agent behaviors and relationships challenging. Agent typologies, or agent functional types (AFTs), group together individuals and/or agencies with similar functional roles, management objectives, and decision-making strategies. AFTs have been used to represent archetypal land managers in the agricultural and forestry sectors in large-scale socio-economic system models. A similar typology of water actors could simplify the representation of water management across river basins, and increase transferability and scaling of resulting ABMs. Here, we present a framework for identifying and classifying major water actors and show how we will link an ABM of water management to a regional hydrologic model in a western river basin. The Boise River Basin in southwest Idaho is an interesting setting to apply our AFT framework because of the diverse stakeholders and associated management objectives which include managing urban growth pressures and water supply in the face of climate change. Precipitation in the upper basin supplies 90% of the surface water used in the basin, thus managers of the reservoir system (located in the upper basin) must balance flood control for the metropolitan area with water supply for downstream agricultural and hydropower use. Identifying dominant water management typologies that include state and federal agencies will increase the transferability of water management ABMs in the western US.

Learning to Control Advanced Life Support Systems

NASA Technical Reports Server (NTRS)

Subramanian, Devika

2004-01-01

Advanced life support systems have many interacting processes and limited resources. Controlling and optimizing advanced life support systems presents unique challenges. In particular, advanced life support systems are nonlinear coupled dynamical systems and it is difficult for humans to take all interactions into account to design an effective control strategy. In this project. we developed several reinforcement learning controllers that actively explore the space of possible control strategies, guided by rewards from a user specified long term objective function. We evaluated these controllers using a discrete event simulation of an advanced life support system. This simulation, called BioSim, designed by Nasa scientists David Kortenkamp and Scott Bell has multiple, interacting life support modules including crew, food production, air revitalization, water recovery, solid waste incineration and power. They are implemented in a consumer/producer relationship in which certain modules produce resources that are consumed by other modules. Stores hold resources between modules. Control of this simulation is via adjusting flows of resources between modules and into/out of stores. We developed adaptive algorithms that control the flow of resources in BioSim. Our learning algorithms discovered several ingenious strategies for maximizing mission length by controlling the air and water recycling systems as well as crop planting schedules. By exploiting non-linearities in the overall system dynamics, the learned controllers easily out- performed controllers written by human experts. In sum, we accomplished three goals. We (1) developed foundations for learning models of coupled dynamical systems by active exploration of the state space, (2) developed and tested algorithms that learn to efficiently control air and water recycling processes as well as crop scheduling in Biosim, and (3) developed an understanding of the role machine learning in designing control systems for advanced life support.

Green roof soil system affected by soil structural changes: A project initiation

NASA Astrophysics Data System (ADS)

Jelínková, Vladimíra; Dohnal, Michal; Šácha, Jan; Šebestová, Jana; Sněhota, Michal

2014-05-01

Anthropogenic soil systems and structures such as green roofs, permeable or grassed pavements comprise appreciable part of the urban watersheds and are considered to be beneficial regarding to numerous aspects (e.g. carbon dioxide cycle, microclimate, reducing solar absorbance and storm water). Expected performance of these systems is significantly affected by water and heat regimes that are primarily defined by technology and materials used for system construction, local climate condition, amount of precipitation, the orientation and type of the vegetation cover. The benefits and potencies of anthropogenic soil systems could be considerably threatened in case when exposed to structural changes of thin top soil layer in time. Extensive green roof together with experimental green roof segment was established and advanced automated monitoring system of micrometeorological variables was set-up at the experimental site of University Centre for Energy Efficient Buildings as an interdisciplinary research facility of the Czech Technical University in Prague. The key objectives of the project are (i) to characterize hydraulic and thermal properties of soil substrate studied, (ii) to establish seasonal dynamics of water and heat in selected soil systems from continuous monitoring of relevant variables, (iii) to detect structural changes with the use of X-ray Computed Tomography, (iv) to identify with the help of numerical modeling and acquired datasets how water and heat dynamics in anthropogenic soil systems are affected by soil structural changes. Achievements of the objectives will advance understanding of the anthropogenic soil systems behavior in conurbations with the temperate climate.

Hamiltonian structures for systems of hyperbolic conservation laws

NASA Astrophysics Data System (ADS)

Olver, Peter J.; Nutku, Yavuz

1988-07-01

The bi-Hamiltonian structure for a large class of one-dimensional hyberbolic systems of conservation laws in two field variables, including the equations of gas dynamics, shallow water waves, one-dimensional elastic media, and the Born-Infeld equation from nonlinear electrodynamics, is exhibited. For polytropic gas dynamics, these results lead to a quadri-Hamiltonian structure. New higher-order entropy-flux pairs (conservation laws) and higher-order symmetries are exhibited.

Solid polymer electrolyte water electrolysis system development. [to generate oxygen for manned space station applications

NASA Technical Reports Server (NTRS)

1975-01-01

Solid polymer electrolyte technology used in a water electrolysis system (WES) to generate oxygen and hydrogen for manned space station applications was investigated. A four-man rated, low pressure breadboard water electrolysis system with the necessary instrumentation and controls was fabricated and tested. A six man rated, high pressure, high temperature, advanced preprototype WES was developed. This configuration included the design and development of an advanced water electrolysis module, capable of operation at 400 psig and 200 F, and a dynamic phase separator/pump in place of a passive phase separator design. Evaluation of this system demonstrated the goal of safe, unattended automated operation at high pressure and high temperature with an accumulated gas generation time of over 1000 hours.

New method for qualitative simulations of water resources systems. 2. Applications

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

Antunes, M.P.; Seixas, M.J.; Camara, A.S.

1987-11-01

SLIN (Simulacao Linguistica) is a new method for qualitative dynamic simulation. As was presented previously, SLIN relies upon a categorical representation of variables which are manipulated by logical rules. Two applications to water resources systems are included to illustrate SLIN's potential usefulness: the environmental impact evaluation of a hydropower plant and the assessment of oil dispersion in the sea after a tanker wreck.

Modelling the urban water cycle as an integrated part of the city: a review.

PubMed

Urich, Christian; Rauch, Wolfgang

2014-01-01

In contrast to common perceptions, the urban water infrastructure system is a complex and dynamic system that is constantly evolving and adapting to changes in the urban environment, to sustain existing services and provide additional ones. Instead of simplifying urban water infrastructure to a static system that is decoupled from its urban context, new management strategies use the complexity of the system to their advantage by integrating centralised with decentralised solutions and explicitly embedding water systems into their urban form. However, to understand and test possible adaptation strategies, urban water modelling tools are required to support exploration of their effectiveness as the human-technology-environment system coevolves under different future scenarios. The urban water modelling community has taken first steps to developing these new modelling tools. This paper critically reviews the historical development of urban water modelling tools and provides a summary of the current state of integrated modelling approaches. It reflects on the challenges that arise through the current practice of coupling urban water management tools with urban development models and discusses a potential pathway towards a new generation of modelling tools.

Regime shifts and panarchies in regional scale social-ecological water systems

EPA Science Inventory

In this article we summarize histories of nonlinear, complex interactions among societal, legal, and ecosystem dynamics in six North American water basins, as they respond to changing climate. These case studies were chosen to explore the conditions for emergence of adaptive gove...

Launch Vehicle Sizing Benefits Utilizing Main Propulsion System Crossfeed and Project Status

NASA Technical Reports Server (NTRS)

Chandler, Frank; Scheiern, M.; Champion, R.; Mazurkivich, P.; Lyles, Garry (Technical Monitor)

2002-01-01

To meet the goals for a next generation Reusable Launch Vehicle (RLV), a unique propulsion feed system concept was identified using crossfeed between the booster and orbiter stages that could reduce the Two-Stage-to-Orbit (TSTO) vehicle weight and Design, Development, Test and Evaluation (DDT&E) costs by approximately 25%, while increasing safety and reliability. The Main Propulsion System (MPS) crossfeed water demonstration test program addresses all activities required to reduce the risks for the MPS crossfeed system from a Technology Readiness Level (TRL) of 2 to 4 by the completion of testing and analysis by June 2003. During the initial period, that ended in March 2002, a subscale water flow test article was defined. Procurement of a subscale crossfeed check valve was initiated and the specifications for the various components were developed. The fluid transient and pressurization analytical models were developed separately and successfully integrated. The test matrix for the water flow test was developed to correlate the integrated model. A computational fluid dynamics (CFD) model of the crossfeed check valve was developed to assess flow disturbances and internal flow dynamics. Based on the results, the passive crossfeed system concept was very feasible and offered a safe system to be used in an RLV architecture. A water flow test article was designed to accommodate a wide range of flows simulating a number of different types of propellant systems. During the follow-on period, the crossfeed system model will be further refined, the test article will be completed, the water flow test will be performed, and finally the crossfeed system model will be correlated with the test data. This validated computer model will be used to predict the full-scale vehicle crossfeed system performance.

Project Zoom IN, Citizen Perspectives on Climate and Water Resources

NASA Astrophysics Data System (ADS)

Glaser, J. P.

2012-12-01

Perspective on climate and water resources can come from the top, scientists sharing invaluable data and findings about how climate dynamics function or quantifications of systems in flux. However, citizens are endowed with an equally as powerful tool for insight: ground zero experience. Project Zoom In is a nascent project undertaken by Global Media Forge to empower youth, educators and scientists with tools to reach the media with locale-specific imagery and perspective of climate dynamics and evidence of anecdotal resource management of liquid gold: fresh water. Zoom In is taking root in Colorado but is designed for national/international scaling. This effort has three limbs: (1) student, scientist and educator workshops teaching invaluable video production skills (2) engaging Colorado school systems to stimulate submission of clips to full video productions to our database, and (3) embedding the findings on a taxonomic GIS interface on-line. The website will be invaluable in classrooms and link network media to individuals with firsthand viewpoints on change.; Climate and Water Resources

Electric dipole moments of nanosolvated acid molecules in water clusters.

PubMed

Guggemos, Nicholas; Slavíček, Petr; Kresin, Vitaly V

2015-01-30

The electric dipole moments of (H2O)nDCl (n=3-9) clusters have been measured by the beam-deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the microscopic structure of nanoscale solvation. The addition of a DCl molecule to a water cluster results in a strongly enhanced susceptibility. There is evidence for a noticeable rise in the dipole moment occurring at n≈5-6. This size is consistent with predictions for the onset of ionic dissociation. Additionally, a molecular-dynamics model suggests that even with a nominally bound impurity an enhanced dipole moment can arise due to the thermal and zero-point motion of the proton and the water molecules. The experimental measurements and the calculations draw attention to the importance of fluctuations in defining the polarity of water-based nanoclusters and generally to the essential role played by motional effects in determining the response of fluxional nanoscale systems under realistic conditions.

On the probabilistic structure of water age: Probabilistic Water Age

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

Porporato, Amilcare; Calabrese, Salvatore

We report the age distribution of water in hydrologic systems has received renewed interest recently, especially in relation to watershed response to rainfall inputs. The purpose of this contribution is first to draw attention to existing theories of age distributions in population dynamics, fluid mechanics and stochastic groundwater, and in particular to the McKendrick-von Foerster equation and its generalizations and solutions. A second and more important goal is to clarify that, when hydrologic fluxes are modeled by means of time-varying stochastic processes, the age distributions must themselves be treated as random functions. Once their probabilistic structure is obtained, it canmore » be used to characterize the variability of age distributions in real systems and thus help quantify the inherent uncertainty in the field determination of water age. Finally, we illustrate these concepts with reference to a stochastic storage model, which has been used as a minimalist model of soil moisture and streamflow dynamics.« less

On the probabilistic structure of water age: Probabilistic Water Age

DOE PAGES

Porporato, Amilcare; Calabrese, Salvatore

2015-04-23

We report the age distribution of water in hydrologic systems has received renewed interest recently, especially in relation to watershed response to rainfall inputs. The purpose of this contribution is first to draw attention to existing theories of age distributions in population dynamics, fluid mechanics and stochastic groundwater, and in particular to the McKendrick-von Foerster equation and its generalizations and solutions. A second and more important goal is to clarify that, when hydrologic fluxes are modeled by means of time-varying stochastic processes, the age distributions must themselves be treated as random functions. Once their probabilistic structure is obtained, it canmore » be used to characterize the variability of age distributions in real systems and thus help quantify the inherent uncertainty in the field determination of water age. Finally, we illustrate these concepts with reference to a stochastic storage model, which has been used as a minimalist model of soil moisture and streamflow dynamics.« less

Descriptive and sensitivity analyses of WATBALI: A dynamic soil water model

NASA Technical Reports Server (NTRS)

Hildreth, W. W. (Principal Investigator)

1981-01-01

A soil water computer model that uses the IBM Continuous System Modeling Program III to solve the dynamic equations representing the soil, plant, and atmospheric physical or physiological processes considered is presented and discussed. Using values describing the soil-plant-atmosphere characteristics, the model predicts evaporation, transpiration, drainage, and soil water profile changes from an initial soil water profile and daily meteorological data. The model characteristics and simulations that were performed to determine the nature of the response to controlled variations in the input are described the results of the simulations are included and a change that makes the response of the model more closely represent the observed characteristics of evapotranspiration and profile changes for dry soil conditions is examined.

Short-term microbial dynamics in a drinking water plant treating groundwater with occasional high microbial loads.

PubMed

Besmer, Michael D; Hammes, Frederik

2016-12-15

Short-term fluctuations in bacterial concentrations in drinking water systems, occurring on time scales of hours-to-weeks, are essentially unexplored due to a lack of microbial monitoring tools that allow high frequency measurements. Here, we applied fully automated online flow cytometry to measure the total cell concentrations (TCC) in both raw water (karstic groundwater) and treated water (flocculation - ultrafiltration (UF) - ozonation - granular active carbon (GAC) filtration) during a period of 70 days at high temporal resolution (n > 4000 for both water types). We detected and characterized in considerable detail aperiodic fluctuations in the raw water following regional precipitation, with TCC increasing up to 50-fold from a dry weather baseline of approximately 120 cells μl -1 to an event peak of > 5000 cells μl -1 . Moreover, we observed the buffering of the treatment plant against these fluctuations, but in addition we recorded a completely unexpected periodic fluctuation of TCC in the treated water after GAC filtration. We concluded that the latter was the result of fluctuating water abstraction from the treatment plant reservoir by two connected water utilities, which resulted in variations in water throughput in the plant. This in turn influenced bacterial detachment and dilution in the GAC filter. This study provides strong evidence of multiple different microbial dynamics occurring in a drinking water treatment system. Given numerous possible sources of natural and operational fluctuations in raw water and drinking water treatment plants, such microbial fluctuations should be expected in many systems. The high-frequency monitoring approach presented herein can improve the understanding and eventual mitigation of such fluctuations. Copyright © 2016 Elsevier Ltd. All rights reserved.

Near-infrared hyperspectral imaging of water evaporation dynamics for early detection of incipient caries.

PubMed

Usenik, Peter; Bürmen, Miran; Fidler, Aleš; Pernuš, Franjo; Likar, Boštjan

2014-10-01

Incipient caries is characterized as demineralization of the tooth enamel reflecting in increased porosity of enamel structure. As a result, the demineralized enamel may contain increased amount of water, and exhibit different water evaporation dynamics than the sound enamel. The objective of this paper is to assess the applicability of water evaporation dynamics of sound and demineralized enamel for detection and quantification of incipient caries using near-infrared hyperspectral imaging. The time lapse of water evaporation from enamel samples with artificial and natural caries lesions of different stages was imaged by a near-infrared hyperspectral imaging system. Partial least squares regression was used to predict the water content from the acquired spectra. The water evaporation dynamics was characterized by a first order logarithmic drying model. The calculated time constants of the logarithmic drying model were used as the discriminative feature. The conducted measurements showed that demineralized enamel contains more water and exhibits significantly faster water evaporation than the sound enamel. By appropriate modelling of the water evaporation process from the enamel surface, the contrast between the sound and demineralized enamel observed in the individual near infrared spectral images can be substantially enhanced. The presented results indicate that near-infrared based prediction of water content combined with an appropriate drying model presents a strong foundation for development of novel diagnostic tools for incipient caries detection. The results of the study enhance the understanding of the water evaporation process from the sound and demineralized enamel and have significant implications for the detection of incipient caries by near-infrared hyperspectral imaging. Copyright © 2014 Elsevier Ltd. All rights reserved.

Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy

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

Mandal, Aritra; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139; Tokmakoff, Andrei, E-mail: tokmakoff@uchicago.edu

2015-11-21

We employed ultrafast transient absorption and broadband 2DIR spectroscopy to study the vibrational dynamics of aqueous hydroxide solutions by exciting the O–H stretch vibrations of the strongly hydrogen-bonded hydroxide solvation shell water and probing the continuum absorption of the solvated ion between 1500 and 3800 cm{sup −1}. We observe rapid vibrational relaxation processes on 150–250 fs time scales across the entire probed spectral region as well as slower vibrational dynamics on 1–2 ps time scales. Furthermore, the O–H stretch excitation loses its frequency memory in 180 fs, and vibrational energy exchange between bulk-like water vibrations and hydroxide-associated water vibrations occursmore » in ∼200 fs. The fast dynamics in this system originate in strong nonlinear coupling between intra- and intermolecular vibrations and are explained in terms of non-adiabatic vibrational relaxation. These measurements indicate that the vibrational dynamics of the aqueous hydroxide complex are faster than the time scales reported for long-range transport of protons in aqueous hydroxide solutions.« less

Exploring the History of Time in an Integrated System: the Ramifications for Water

NASA Astrophysics Data System (ADS)

Green, M. B.; Adams, L. E.; Allen, T. L.; Arrigo, J. S.; Bain, D. J.; Bray, E. N.; Duncan, J. M.; Hermans, C. M.; Pastore, C.; Schlosser, C. A.; Vorosmarty, C. J.; Witherell, B. B.; Wollheim, W. M.; Wreschnig, A. J.

2009-12-01

Characteristic time scales are useful and simple descriptors of geophysical and socio-economic system dynamics. Focusing on the integrative nature of the hydrologic cycle, new insights into system couplings can be gained by compiling characteristic time scales of important processes driving these systems. There are many examples of changing characteristic time scales. Human life expectancy has increased over the recent history of medical advancement. The transport time of goods has decreased with the progression from horse to rail to car to plane. The transport time of information changed with the progression from letter to telegraph to telephone to networked computing. Soil residence time (pedogenesis to estuary deposition) has been influenced by changing agricultural technology, urbanization, and forest practices. Surface water residence times have varied as beaver dams have disappeared and been replaced with modern reservoirs, flood control works, and channelization. These dynamics raise the question of how these types of time scales interact with each other to form integrated Earth system dynamics? Here we explore the coupling of geophysical and socio-economic systems in the northeast United States over the 1600 to 2010 period by examining characteristic time scales. This visualization of many time scales serves as an exploratory analysis, producing new hypotheses about how the integrated system dynamics have evolved over the last 400 years. Specifically, exponential population growth and the evolving strategies to maintain that population appears as fundamental to many of the time scales.

Dynamical tuning for MPC using population games: A water supply network application.

PubMed

Barreiro-Gomez, Julian; Ocampo-Martinez, Carlos; Quijano, Nicanor

2017-07-01

Model predictive control (MPC) is a suitable strategy for the control of large-scale systems that have multiple design requirements, e.g., multiple physical and operational constraints. Besides, an MPC controller is able to deal with multiple control objectives considering them within the cost function, which implies to determine a proper prioritization for each of the objectives. Furthermore, when the system has time-varying parameters and/or disturbances, the appropriate prioritization might vary along the time as well. This situation leads to the need of a dynamical tuning methodology. This paper addresses the dynamical tuning issue by using evolutionary game theory. The advantages of the proposed method are highlighted and tested over a large-scale water supply network with periodic time-varying disturbances. Finally, results are analyzed with respect to a multi-objective MPC controller that uses static tuning. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

A Decision Support System For The Real-Time Allocation Of The Water Resource Of The Tarim River Basin, China

NASA Astrophysics Data System (ADS)

Wei, J.; Wang, G.; Liu, R.

2008-12-01

The Tarim River Basin is the longest inland river in China. Due to water scarcity, ecologically-fragile is becoming a significant constraint to sustainable development in this region. To effectively manage the limited water resources for ecological purposes and for conventional water utilization purposes, a real-time water resources allocation Decision Support System (DSS) has been developed. Based on workflows of the water resources regulations and comprehensive analysis of the efficiency and feasibility of water management strategies, the DSS includes information systems that perform data acquisition, management and visualization, and model systems that perform hydrological forecast, water demand prediction, flow routing simulation and water resources optimization of the hydrological and water utilization process. An optimization and process control strategy is employed to dynamically allocate the water resources among the different stakeholders. The competitive targets and constraints are taken into considered by multi-objective optimization and with different priorities. The DSS of the Tarim River Basin has been developed and been successfully utilized to support the water resources management of the Tarim River Basin since 2005.

Characterising Dynamic Instability in High Water-Cut Oil-Water Flows Using High-Resolution Microwave Sensor Signals

NASA Astrophysics Data System (ADS)

Liu, Weixin; Jin, Ningde; Han, Yunfeng; Ma, Jing

2018-06-01

In the present study, multi-scale entropy algorithm was used to characterise the complex flow phenomena of turbulent droplets in high water-cut oil-water two-phase flow. First, we compared multi-scale weighted permutation entropy (MWPE), multi-scale approximate entropy (MAE), multi-scale sample entropy (MSE) and multi-scale complexity measure (MCM) for typical nonlinear systems. The results show that MWPE presents satisfied variability with scale and anti-noise ability. Accordingly, we conducted an experiment of vertical upward oil-water two-phase flow with high water-cut and collected the signals of a high-resolution microwave resonant sensor, based on which two indexes, the entropy rate and mean value of MWPE, were extracted. Besides, the effects of total flow rate and water-cut on these two indexes were analysed. Our researches show that MWPE is an effective method to uncover the dynamic instability of oil-water two-phase flow with high water-cut.

[Critical phenomena, phase equilibria, and the temperature and structural optimum of homeostasis, as revealed by a model system water-biopolymer-electrolyte].

PubMed

Rozhkov, S P

2005-01-01

Equations of spinodal and two quasispinodals corresponding to critical and supercritical phase transitions leading to a rise of different dynamic structures of solution in the phase diagram of a model system water-biopolymer-electrolyte were obtained. The section of the phase diagram was considered where there exists the probability of quasi-equilibrium monomer-cluster and the principle of water-ion homeostasis is realized. Based on these results, a possible mechanism of origination of unspecific adaptation reactions of a biomolecular system at the stage of chemical evolution was suggested.

Legacy nutrient dynamics and patterns of catchment response under changing land use and management

NASA Astrophysics Data System (ADS)

Attinger, S.; Van, M. K.; Basu, N. B.

2017-12-01

Watersheds are complex heterogeneous systems that store, transform, and release water and nutrients under a broad distribution of both natural and anthropogenic controls. Many current watershed models, from complex numerical models to simpler reservoir-type models, are considered to be well-developed in their ability to predict fluxes of water and nutrients to streams and groundwater. They are generally less adept, however, at capturing watershed storage dynamics. In other words, many current models are run with an assumption of steady-state dynamics, and focus on nutrient flows rather than changes in nutrient stocks within watersheds. Although these commonly used modeling approaches may be able to adequately capture short-term watershed dynamics, they are unable to represent the clear nonlinearities or hysteresis responses observed in watersheds experiencing significant changes in nutrient inputs. To address such a lack, we have, in the present work, developed a parsimonious modeling approach designed to capture long-term catchment responses to spatial and temporal changes in nutrient inputs. In this approach, we conceptualize the catchment as a biogeochemical reactor that is driven by nutrient inputs, characterized internally by both biogeochemical degradation and residence or travel time distributions, resulting in a specific nutrient output. For the model simulations, we define a range of different scenarios to represent real-world changes in land use and management implemented to improve water quality. We then introduce the concept of state-space trajectories to describe system responses to these potential changes in anthropogenic forcings. We also increase model complexity, in a stepwise fashion, by dividing the catchment into multiple biogeochemical reactors, coupled in series or in parallel. Using this approach, we attempt to answer the following questions: (1) What level of model complexity is needed to capture observed system responses? (2) How can we explain different patterns of nonlinearity in watershed nutrient dynamics? And finally, how does the accumulation of nutrient legacies within watersheds impact current and future water quality?

Moving sociohydrology forward: a synthesis across studies

NASA Astrophysics Data System (ADS)

Troy, T. J.; Konar, M.; Srinivasan, V.; Thompson, S.

2015-08-01

Sociohydrology is the study of coupled human-water systems, building on the premise that water and human systems co-evolve: the state of the water system feeds back onto the human system, and vice versa, a situation denoted as "two-way coupling". A recent special issue in HESS/ESD, "Predictions under change: water, earth, and biota in the Anthropocene", includes a number of sociohydrologic publications that allow for a survey of the current state of understanding of sociohydrology and the dynamics and feedbacks that couple water and human systems together, of the research methodologies being employed to date, and of the normative and ethical issues raised by the study of sociohydrologic systems. Although sociohydrology is concerned with coupled human-water systems, the feedback may be filtered by a connection through natural or social systems, for example, the health of a fishery or through the global food trade, and therefore it may not always be possible to treat the human-water system in isolation. As part of a larger complex system, sociohydrology can draw on tools developed in the social-ecological and complex systems literature to further our sociohydrologic knowledge, and this is identified as a ripe area of future research.

The role of evapotranspiration fluxes in summertime precipitation in Central Europe: coupled groundwater-atmosphere simulations with the WRF-LEAFHYDRO system.

NASA Astrophysics Data System (ADS)

Regueiro Sanfiz, Sabela; Gómez, Breo; Miguez Macho, Gonzalo

2017-04-01

Because of its continental position, Central Europe summertime rainfall is largely dependent on local or regional dynamics, with precipitation water possibly also significantly dependent on local sources. We investigate here land-atmosphere feedbacks over inland Europe focusing in particular on evapotranspiration-soil moisture connections and precipitation recycling ratios. For this purpose, a set of simulations were performed with the Weather Research and Forecasting (WRF) model coupled to LEAFHYDRO soil-vegetation-hydrology model. The LEAFHYDRO Land Surface Model includes a groundwater parameterization with a dynamic water table fully coupling groundwater to the soil-vegetation and surface waters via two-way fluxes. A water tagging capability in the WRF model is used to quantify evapotranspiration contribution to precipitation over the region. Several years are considered, including summertime 2002, during which severe flooding occurred. Preliminary results from our simulations highlight the link of large areas with shallow water with high air moisture values through the summer season; and the importance of the contribution of evapotranspiration to summertime precipitation. Consequently, results show the advantages of using a fully coupled hydrology-atmospheric modeling system.

Socio-hydrological interactions and dynamics in the western Karakoram, Northern Pakistan - a case study from Upper Hunza

NASA Astrophysics Data System (ADS)

Parveen, Sitara; Schmidt, Susanne; Nüsser, Marcus

2017-04-01

In semi-arid mountain regions of Central and South Asia, agricultural production generally depends on snow and glacier melt runoff. Even small glacier changes impact water availability and local communities have developed diverse adaptation strategies to upkeep local irrigation systems. Based on an in-depth study of the village Hussaini in Upper Hunza, located in the western Karakoram, Pakistan we investigate the impact of glacier changes on the socio-hydrological system. The usage of a combined methodological approach based on remote sensing data as well as repeated field surveys and interviews with local farmers enables to integrate environmental and socio-economical changes in an integrated analyis. The irrigation system of Hussaini strongly depends on the melt water of the adjoining Ghulkin Glacier. This debris-covered glacier is characterized by fluctuations of its front position and relatively small glacier thinning rates since the end of the 19th century. At various points in time, three different glacial water sources were abstracted for irrigation: water flowing across the lateral moraine, from the glacier terminus or from the glacio-fluvial stream. Glacier dynamics including fluctuations and floods directly impact the status of irrigation and local water availability. Site-specific adaptation strategies to these glacio-hydrological changes, including constructions and readjustments of water channels and intakes, efforts to maintain existing channels despite glacier thinning and corresponding changes in meltwater runoff, introduction of innovative solutions and changes of water management systems, were mapped and analyzed. Whereas some channels desiccated as a result of glacier down-wasting, some others were reactivated by local water users. Due to decreasing water availability and increasing cash crop production, the local population faces massive problems.

Geostationary Coastal Ecosystem Dynamics Imager (GEO CEDI) for the GEO Coastal and Air Pollution Events (GEO CAPE) Mission. Concept Presentation

NASA Technical Reports Server (NTRS)

Janz, Scott; Smith, James C.; Mannino, Antonio

2010-01-01

This slide presentation reviews the concepts of the Geostationary Coastal Ecosystem Dynamics Imager (GEO CEDI) which will be used on the GEO Coastal and Air Pollution Events (GEO CAPE) Mission. The primary science requirements require scans of the U.S. Coastal waters 3 times per day during the daylight hours. Included in the overview are presentations about the systems, the optics, the detectors, the mechanical systems, the electromechanical systems, the electrical design, the flight software, the thermal systems, and the contamination prevention requirements.

Impact of Multiple Environmental Stresses on Wetland Vegetation Dynamics

NASA Astrophysics Data System (ADS)

Muneepeerakul, C. P.; Tamea, S.; Muneepeerakul, R.; Miralles-Wilhelm, F. R.; Rinaldo, A.; Rodriguez-Iturbe, I.

2009-12-01

This research quantifies the impacts of climate change on the dynamics of wetland vegetation under the effect of multiple stresses, such as drought, water-logging, shade and nutrients. The effects of these stresses are investigated through a mechanistic model that captures the co-evolving nature between marsh emergent plant species and their resources (water, nitrogen, light, and oxygen). The model explicitly considers the feedback mechanisms between vegetation, light and nitrogen dynamics as well as the specific dynamics of plant leaves, rhizomes, and roots. Each plant species is characterized by three independent traits, namely leaf nitrogen (N) content, specific leaf area, and allometric carbon (C) allocation to rhizome storage, which govern the ability to gain and maintain resources as well as to survive in a particular multi-stressed environment. The modeling of plant growth incorporates C and N into the construction of leaves and roots, whose amount of new biomass is determined by the dynamic plant allocation scheme. Nitrogen is internally recycled between pools of plants, litter, humus, microbes, and mineral N. The N dynamics are modeled using a parallel scheme, with the major modifications being the calculation of the aerobic and anoxic periods and the incorporation of the anaerobic processes. A simple hydrologic model with stochastic rainfall is used to describe the water level dynamics and the soil moisture profile. Soil water balance is evaluated at the daily time scale and includes rainfall, evapotranspiration and lateral flow to/from an external water body, with evapotranspiration loss equal to the potential value, governed by the daily average condition of atmospheric water demand. The resulting feedback dynamics arising from the coupled system of plant-soil-microbe are studied in details and species’ fitnesses in the 3-D trait space are compared across various rainfall patterns with different mean and fluctuations. The model results are then compared with those from experiments and field studies reported in the literature, providing insights about the physiological features that enable plants to thrive in different wetland environments and climate regimes.

System Dynamics

NASA Astrophysics Data System (ADS)

Morecroft, John

System dynamics is an approach for thinking about and simulating situations and organisations of all kinds and sizes by visualising how the elements fit together, interact and change over time. This chapter, written by John Morecroft, describes modern system dynamics which retains the fundamentals developed in the 1950s by Jay W. Forrester of the MIT Sloan School of Management. It looks at feedback loops and time delays that affect system behaviour in a non-linear way, and illustrates how dynamic behaviour depends upon feedback loop structures. It also recognises improvements as part of the ongoing process of managing a situation in order to achieve goals. Significantly it recognises the importance of context, and practitioner skills. Feedback systems thinking views problems and solutions as being intertwined. The main concepts and tools: feedback structure and behaviour, causal loop diagrams, dynamics, are practically illustrated in a wide variety of contexts from a hot water shower through to a symphony orchestra and the practical application of the approach is described through several real examples of its use for strategic planning and evaluation.

A model of heat transfer in immersed man

NASA Technical Reports Server (NTRS)

Montgomery, L. D.

1974-01-01

An equation representing man's thermal balance under water is considered. The equation states that the body thermal loading from metabolic heat production and artificial heat input must be offset by respiratory and environmental heat exchange to maintain a constant body temperature. Critical body regions are affected by cold-water thermal stress. A model of the thermoregulatory system may be divided into the physical-controlled system and the dynamic controlling system. The thermal model is simulated by computer programs.

Dissolved Organic Matter in Groundwater: a Shadow of its Former Self

NASA Astrophysics Data System (ADS)

Chapelle, F.

2017-12-01

The occurrence and dynamics of dissolved organic matter (DOM) are fundamentally different between ground- and surface water systems. The most obvious difference is that primary production, an important source of DOM to many surface waters, it is wholly absent from groundwater systems. Because of that, the composition and bioavailability of DOM is functionally linked to its residence time within the subsurface. While sorption/desorption processes segregate chemical fractions of DOM in both ground- and surface water systems, their effects are magnified by the much higher sediment/water mass ratio characteristic of groundwater systems. These differences, which often act in concert with each other, explain many observed characteristics of DOM in groundwater systems including (1) the low and nearly uniform DOM concentrations (0.5-1.0 mg/L) characteristic of many aquifers, (2) the progressive loss of carbohydrate and amino acid DOM and the enrichment of aromatic DOM, with increasing aquifer residence time (3) the progressive loss of VIS/UV absorption capacity (color) of DOM with increasing aquifer residence time, (4) the negative correlation between dissolved oxygen concentrations and DOM bioavailability, and (5) the positive correlation between DOM bioavailability and the final products of anoxic redox processes. Thus, while the principal sources of DOM to many groundwater systems are surface-derived, the dynamics unique to subsurface environments tend to render that DOM a shadow of its former self.

Using Flux Site Observations to Calibrate Root System Architecture Stencils for Water Uptake of Plant Functional Types in Land Surface Models.

NASA Astrophysics Data System (ADS)

Bouda, M.

2017-12-01

Root system architecture (RSA) can significantly affect plant access to water, total transpiration, as well as its partitioning by soil depth, with implications for surface heat, water, and carbon budgets. Despite recent advances in land surface model (LSM) descriptions of plant hydraulics, RSA has not been included because of its three-dimensional complexity, which makes RSA modelling generally too computationally costly. This work builds upon the recently introduced "RSA stencil," a process-based 1D layered model that captures the dynamic shifts in water potential gradients of 3D RSA in response to heterogeneous soil moisture profiles. In validations using root systems calibrated to the rooting profiles of four plant functional types (PFT) of the Community Land Model, the RSA stencil predicts plant water potentials within 2% of the outputs of full 3D models, despite its trivial computational cost. In transient simulations, the RSA stencil yields improved predictions of water uptake and soil moisture profiles compared to a 1D model based on root fraction alone. Here I show how the RSA stencil can be calibrated to time-series observations of soil moisture and transpiration to yield a water uptake PFT definition for use in terrestrial models. This model-data integration exercise aims to improve LSM predictions of soil moisture dynamics and, under water-limiting conditions, surface fluxes. These improvements can be expected to significantly impact predictions of downstream variables, including surface fluxes, climate-vegetation feedbacks and soil nutrient cycling.

High resolution isotope data and ensemble modelling reveal ecohydrological controls on catchment storage-discharge relationships and flux travel time distributions

NASA Astrophysics Data System (ADS)

Soulsby, C.; Kuppel, S.; Smith, A.; Tetzlaff, D.

2017-12-01

The dynamics of water storage in a catchment provides a fundamental insight into the interlinkages between input and output fluxes, and how these are affected by environmental change. Such dynamics also mediate, and help us understand, the fundamental difference of the rapid celerity of the rainfall-runoff (minutes to hours) response of catchments and the much slower velocity of water particles (months to decades) as they are transported through catchment systems. In this contribution we report an intensive, long-term (>10year), multi-scale isotope study in the Scottish Highlands that has sought to better understand these issues. We have integrated empirical data collection with diverse modelling approaches to quantify the dynamics and residence times of storage in different compartments of the hydrological system (vegetation canopies, soils, ground waters etc.) and their relationship between the magnitude and travel time distributions of output fluxes (stream flow, transpiration and evaporation). Use of conceptual, physically-based and probabilistic modelling approaches give broadly consistent perspectives on the storage-discharge relationships and the preferential selection of younger waters in runoff, evaporation and transpiration; while older waters predominate in groundwater. The work also highlighted the importance role vegetation plays in regulating fluxes in evaporation and transpiration and how this contributes to the differential ageing of water in mobile and bulk waters in the soil compartment. A separate case study shows how land use change can affect storage distributions in a catchment and radically change travel time distributions in output fluxes.

Hydrologic Variability Governs Population Dynamics of a Vulnerable Amphibian in an Arid Environment

PubMed Central

Zylstra, Erin R.; Steidl, Robert J.; Swann, Don E.; Ratzlaff, Kristina

2015-01-01

Dynamics of many amphibian populations are governed by the distribution and availability of water. Therefore, understanding the hydrological mechanisms that explain spatial and temporal variation in occupancy and abundance will improve our ability to conserve and recover populations of vulnerable amphibians. We used 16 years of survey data from intermittent mountain streams in the Sonoran Desert to evaluate how availability of surface water affected survival and adult recruitment of a threatened amphibian, the lowland leopard frog (Lithobates yavapaiensis). Across the entire study period, monthly survival of adults ranged from 0.72 to 0.99 during summer and 0.59 to 0.94 during winter and increased with availability of surface water (Z = 7.66; P < 0.01). Recruitment of frogs into the adult age class occurred primarily during winter and ranged from 1.9 to 3.8 individuals/season/pool; like survival, recruitment increased with availability of surface water (Z = 3.67; P < 0.01). Although abundance of frogs varied across seasons and years, we found no evidence of a systematic trend during the 16-year study period. Given the strong influence of surface water on population dynamics of leopard frogs, conservation of many riparian obligates in this and similar arid regions likely depends critically on minimizing threats to structures and ecosystem processes that maintain surface waters. Understanding the influence of surface-water availability on riparian organisms is particularly important because climate change is likely to decrease precipitation and increase ambient temperatures in desert riparian systems, both of which have the potential to alter fundamentally the hydrology of these systems. PMID:26030825

Reduce oil and grease content in wastewater

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

Capps, R.W.; Matelli, G.N.; Bradford, M.L.

Poor water quality is often blamed on biological oxidation unit malfunction. However, poorly treated water entering the bio-unit is more often the problem. At the microscopic level, oil/water-separation dynamics are influenced by pH, fluid velocity, temperature, and unit volumes. Oily water's physical and chemical properties affect pretreatment systems such as API separators, corrugated plate interception (CPI) separators, air flotation and equalization systems. A better understanding of pretreatment systems' limits and efficiencies can improve wastewater quality before it upsets the biological oxidation (BIOX). Oil contamination in refinery wastewater originates from desalting, steam stripping, product treating, tank drains, sample drains and equipmentmore » washdown. The largest volumetric contributors are cooling tower blowdowns and contaminated stormwater. The paper describes the BIOX process; oil/water separation; oil/water emulsions and colloidal solutions; air flotation; surfactants; DAF (dissolved air flotation) process; IAF (induced air flotation) process; equalization; load factors; salts; and system design.« less

Dynamically Coupled Food-web and Hydrodynamic Modeling with ADH-CASM

NASA Astrophysics Data System (ADS)

Piercy, C.; Swannack, T. M.

2012-12-01

Oysters and freshwater mussels are "ecological engineers," modifying the local water quality by filtering zooplankton and other suspended particulate matter from the water column and flow hydraulics by impinging on the near-bed flow environment. The success of sessile, benthic invertebrates such as oysters depends on environmental factors including but not limited to temperature, salinity, and flow regime. Typically food-web and other types of ecological models use flow and water quality data as direct input without regard to the feedback between the ecosystem and the physical environment. The USACE-ERDC has developed a coupled hydrodynamic-ecological modeling approach that dynamically couples a 2-D hydrodynamic and constituent transport model, Adaptive Hydraulics (ADH), with a bioenergetics food-web model, the Comprehensive Aquatics Systems Model (CASM), which captures the dynamic feedback between aquatic ecological systems and the environment. We present modeling results from restored oyster reefs in the Great Wicomico River on the western shore of the Chesapeake Bay, which quantify ecosystem services such as the influence of the benthic ecosystem on water quality. Preliminary results indicate that while the influence of oyster reefs on bulk flow dynamics is limited due to the localized influence of oyster reefs, large reefs and the associated benthic ecosystem can create measurable changes in the concentrations of nitrogen, phosphorus, and carbon in the areas around reefs. We also present a sensitivity analysis to quantify the relative sensitivity of the coupled ADH-CASM model to both hydrodynamic and ecological parameter choice.

Spatio-temporal dynamics of evapotranspiration from forested, ephemeral wetlands and its implication for hydrologic connectivity in the Western Boreal Plain in Alberta, Canada

NASA Astrophysics Data System (ADS)

Hurley, Alexander; Kettridge, Nicholas; Devito, Kevin; Hokanson, Kelly; Leonard, Rhoswen; Krause, Stefan; Waddington, James Michael

2017-04-01

In catchments where hydrologic connectivity is predominantly controlled by storage-threshold dynamics, landscape units promoting water transmission can be crucial for overall ecohydrological functioning. In Canada's Western Boreal Plain, ephemeral wetlands surrounded by upland forests on deep and coarse, glacial deposits are examples of such units. In the sub-humid climate, their importance is exacerbated due to regional, multi-year water deficits, resulting from high evapotranspirative (ET) demand coinciding with most of the annual precipitation and its variability between years. Yet, these ephemeral wetlands frequently saturate during small rain events; hence, they likely play a key role in supplying water to adjacent and downstream systems in both dry and wet periods. We assess factors controlling water losses from these wetlands to the atmosphere (via the soil surface and vegetation), how they change over time (i.e. throughout the growing season), and the extent to which they vary in space. Our goal is to generate process-based understanding of ET dynamics and to determine potential feedbacks that reduce ET losses, maximizing the magnitude and period over which these landscape units may act as water sources. We hypothesize that the following mechanisms enhance the ascribed water transmitting function: (1) external and internal shading reduces incident radiation and therefore available energy to drive ET; this effect increases with leaf area, but is counter-acted by interception. (2) Vegetation structure reduces turbulent exchange with air masses above the canopy, thereby decreasing humidity gradients driving ET. (3) High, near-surface soil tensions during periods of drying limit rates of evaporation. We applied a combined measurement approach to assess spatial and temporal dynamics of ET in the 2016 growing season (May - August) and gathered additional data to assess abiotic and biotic controls on ET rates. We continuously measured ET from the wetland's surface via automated, closed-dynamic chambers (CDC) and whole-tree transpiration (sap flow) of individuals within and adjacent to the wetland, and determined spatial variability with a manual CDC system across the wetland mid-season. Ultimately, this work will generate process-based understanding of ephemeral wetlands as water transmitting features. It will thereby contribute to the growing knowledge base on storage-threshold and connectivity dynamics in Western Boreal Plain catchments.

Spatial and temporal dynamic of surface water and vegetation dynamic using remotely sensed data in the Murray -Darling Basin, Australia

NASA Astrophysics Data System (ADS)

Tulbure, M. G.; Kingsford, R.; Broich, M.

2012-12-01

Australia is the driest inhabited continent and river systems have highly variable flows in space and time. The Murray-Darling Basin (MDB), a catchment covering 14% of the continent contains the nation's largest rivers and important groundwater systems. The basin has highly variable rainfall patterns in space and time and the vast majority of rainfall is lost to evapotranspiration with only 4% becoming runoff. The basin is home to several wetlands of high hydrological and ecological value with a number of them being recognised as wetlands of international importance. The basin produces more than a third of Australia's food supply, making it the most important agricultural area in the country. However, variation in surface and ground water availability exacerbated by a long period of drought, combined with high water demands for irrigation and in several major cities, and the need for water to maintain ecosystem health in the floodplains have led to the need of managing water resources in an integrated fashion. Several dams have been constructed in the basin, which store water during wet periods which is released during dry periods as environmental flows. Assessment of water resources and understanding of the effectiveness of environmental flows requires knowledge of 1) long term trends in occurrence and extent of surface water, 2) what is the vegetation response to flooding and 3) whether water reached target vegetation communities. However, such information does not exist at the basin level. Satellite remote sensing is the only viable way for synoptically mapping and monitoring the extent and dynamic of flooding and vegetation response to flooding. Moreover, recent La Nina -induced, extreme flooding broke a decade long of drought and made 2010 the wettest calendar year on record in the MDB and across vast areas of Australia. This represents a unique opportunity to develop predictive models relating flow regime to vegetation response and identify trends over long term and across a large space in a drying yet variable climate. Using an internally consistent method, Landsat TM and ETM+ data were used to synoptically map the extent and dynamic of surface water bodies and track the response of vegetation communities to flooding in space and time at selected sites. Per pixel trajectory of surface water and vegetation index time series were used. Results show high interannual variability in number and size of flooded areas and a positive relationship with rainfall. Response of vegetation communities to flooding varied in space and time and with vegetation types and densities. Knowledge of the spatial and temporal dynamic of flooding and the response of vegetation communities to flooding is important for management of floodplain wetlands and vegetation communities and for investigating effectiveness of environmental flows and flow regimes in the MDB. The approach presented here can be transferred to other river systems around the world where high demand for water requires informed management decisions.

How can climate change and engineered water conveyance affect sediment dynamics in the San Francisco Bay-Delta system?

USGS Publications Warehouse

Achete, Fernanda; Van der Wegen, Mick; Roelvink, Jan Adriaan; Jaffe, Bruce E.

2017-01-01

Suspended sediment concentration is an important estuarine health indicator. Estuarine ecosystems rely on the maintenance of habitat conditions, which are changing due to direct human impact and climate change. This study aims to evaluate the impact of climate change relative to engineering measures on estuarine fine sediment dynamics and sediment budgets. We use the highly engineered San Francisco Bay-Delta system as a case study. We apply a process-based modeling approach (Delft3D-FM) to assess the changes in hydrodynamics and sediment dynamics resulting from climate change and engineering scenarios. The scenarios consider a direct human impact (shift in water pumping location), climate change (sea level rise and suspended sediment concentration decrease), and abrupt disasters (island flooding, possibly as the results of an earthquake). Levee failure has the largest impact on the hydrodynamics of the system. Reduction in sediment input from the watershed has the greatest impact on turbidity levels, which are key to primary production and define habitat conditions for endemic species. Sea level rise leads to more sediment suspension and a net sediment export if little room for accommodation is left in the system due to continuous engineering works. Mitigation measures like levee reinforcement are effective for addressing direct human impacts, but less effective for a persistent, widespread, and increasing threat like sea level rise. Progressive adaptive mitigation measures to the changes in sediment and flow dynamics resulting from sea level rise may be a more effective strategy. Our approach shows that a validated process-based model is a useful tool to address long-term (decades to centuries) changes in sediment dynamics in highly engineered estuarine systems. In addition, our modeling approach provides a useful basis for long-term, process-based studies addressing ecosystem dynamics and health.

The validity of the potential model in predicting the structural, dynamical, thermodynamic properties of the unary and binary mixture of water-alcohol: Methanol-water case

NASA Astrophysics Data System (ADS)

Obeidat, Abdalla; Abu-Ghazleh, Hind

2018-06-01

Two intermolecular potential models of methanol (TraPPE-UA and OPLS-AA) have been used in order to examine their validity in reproducing the selected structural, dynamical, and thermodynamic properties in the unary and binary systems. These two models are combined with two water models (SPC/E and TIP4P). The temperature dependence of density, surface tension, diffusion and structural properties for the unary system has been computed over specific range of temperatures (200-300K). The very good performance of the TraPPE-UA potential model in predicting surface tension, diffusion, structure, and density of the unary system led us to examine its accuracy and performance in its aqueous solution. In the binary system the same properties were examined, using different mole fractions of methanol. The TraPPE-UA model combined with TIP4P-water shows a very good agreement with the experimental results for density and surface tension properties; whereas the OPLS-AA combined with SPCE-water shows a very agreement with experimental results regarding the diffusion coefficients. Two different approaches have been used in calculating the diffusion coefficient in the mixture, namely the Einstein equation (EE) and Green-Kubo (GK) method. Our results show the advantageous of applying GK over EE in reproducing the experimental results and in saving computer time.

Integrated approach to monitor water dynamics with drones

NASA Astrophysics Data System (ADS)

Raymaekers, Dries; De Keukelaere, Liesbeth; Knaeps, Els; Strackx, Gert; Decrop, Boudewijn; Bollen, Mark

2017-04-01

Remote sensing has been used for more than 20 years to estimate water quality in the open ocean and study the evolution of vegetation on land. More recently big improvements have been made to extend these practices to coastal and inland waters, opening new monitoring opportunities, eg. monitoring the impact of dredging activities on the aquatic environment. While satellite sensors can provide complete coverage and historical information of the study area, they are limited in their temporal revisit time and spatial resolution. Therefore, deployment of drones can create an added value and in combination with satellite information increase insights in the dynamics and actors of coastal and aquatic systems. Drones have the advantages of monitoring at high spatial detail (cm scale), with high frequency and are flexible. One of the important water quality parameters is the suspended sediment concentration. However, retrieving sediment concentrations from unmanned systems is a challenging task. The sediment dynamics in the port of Breskens, the Netherlands, were investigated by combining information retrieved from different data sources: satellite, drone and in-situ data were collected, analysed and inserted in sediment models. As such, historical (satellite), near-real time (drone) and predictive (sediment models) information, integrated in a spatial data infrastructure, allow to perform data analysis and can support decision makers.

Accounting for Landscape Heterogeneity Improves Spatial Predictions of Tree Vulnerability to Drought

NASA Astrophysics Data System (ADS)

Schwantes, A. M.; Parolari, A.; Swenson, J. J.; Johnson, D. M.; Domec, J. C.; Jackson, R. B.; Pelak, N. F., III; Porporato, A. M.

2017-12-01

Globally, as climate change continues, forest vulnerability to droughts and heatwaves is increasing, but vulnerability differs regionally and locally depending on landscape position. However, most models used in forecasting forest responses to heatwaves and droughts do not incorporate relevant spatial processes. To improve predictions of spatial tree vulnerability, we employed a non-linear stochastic model of soil moisture dynamics across a landscape, accounting for spatial differences in aspect, topography, and soils. Our unique approach integrated plant hydraulics and landscape processes, incorporating effects from lateral redistribution of water using a topographic index and radiation and temperature differences attributable to aspect. Across a watershed in central Texas we modeled dynamic water stress for a dominant tree species, Juniperus ashei. We compared our results to a detailed spatial dataset of drought-impacted areas (>25% canopy loss) derived from remote sensing during the severe 2011 drought. We then projected future dynamic water stress through the 21st century using climate projections from 10 global climate models under two scenarios, and compared models with and without landscape heterogeneity. Within this watershed, 42% of J. ashei dominated systems were impacted by the 2011 drought. Modeled dynamic water stress tracked these spatial patterns of observed drought-impacted areas. Total accuracy increased from 59%, when accounting only for soil variability, to 73% when including lateral redistribution of water and radiation and temperature effects. Dynamic water stress was projected to increase through the 21st century, with only minimal buffering from the landscape. During the hotter and more severe droughts projected in the 21st century, up to 90% of the watershed crossed a dynamic water stress threshold associated with canopy loss in 2011. Favorable microsites may exist across a landscape where trees can persist; however, if future droughts are too severe, the buffering capacity of a heterogenous landscape could be overwhelmed. Incorporating spatial data will improve projections of future tree water stress and identification of potential resilient refugia.

Land use, water and Mediterranean landscapes: modelling long-term dynamics of complex socio-ecological systems.

PubMed

Barton, C Michael; Ullah, Isaac I; Bergin, Sean

2010-11-28

The evolution of Mediterranean landscapes during the Holocene has been increasingly governed by the complex interactions of water and human land use. Different land-use practices change the amount of water flowing across the surface and infiltrating the soil, and change water's ability to move surface sediments. Conversely, water amplifies the impacts of human land use and extends the ecological footprint of human activities far beyond the borders of towns and fields. Advances in computational modelling offer new tools to study the complex feedbacks between land use, land cover, topography and surface water. The Mediterranean Landscape Dynamics project (MedLand) is building a modelling laboratory where experiments can be carried out on the long-term impacts of agropastoral land use, and whose results can be tested against the archaeological record. These computational experiments are providing new insights into the socio-ecological consequences of human decisions at varying temporal and spatial scales.

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

Burkholder, Michael B.; Litster, Shawn, E-mail: litster@andrew.cmu.edu

In this study, we analyze the stability of two-phase flow regimes and their transitions using chaotic and fractal statistics, and we report new measurements of dynamic two-phase pressure drop hysteresis that is related to flow regime stability and channel water content. Two-phase flow dynamics are relevant to a variety of real-world systems, and quantifying transient two-phase flow phenomena is important for efficient design. We recorded two-phase (air and water) pressure drops and flow images in a microchannel under both steady and transient conditions. Using Lyapunov exponents and Hurst exponents to characterize the steady-state pressure fluctuations, we develop a new, measurablemore » regime identification criteria based on the dynamic stability of the two-phase pressure signal. We also applied a new experimental technique by continuously cycling the air flow rate to study dynamic hysteresis in two-phase pressure drops, which is separate from steady-state hysteresis and can be used to understand two-phase flow development time scales. Using recorded images of the two-phase flow, we show that the capacitive dynamic hysteresis is related to channel water content and flow regime stability. The mixed-wettability microchannel and in-channel water introduction used in this study simulate a polymer electrolyte fuel cell cathode air flow channel.« less

Solute Transport Dynamics in a Large Hyporheic Corridor System

NASA Astrophysics Data System (ADS)

Zachara, J. M.; Chen, X.; Murray, C. J.; Shuai, P.; Rizzo, C.; Song, X.; Dai, H.

2016-12-01

A hyporheic corridor is an extended zone of groundwater surface water-interaction that occurs within permeable aquifer sediments in hydrologic continuity with a river. These systems are dynamic and tightly coupled to river stage variations that may occur over variable time scales. Here we describe the behavior of a persistent uranium (U) contaminant plume that exists within the hyporheic corridor of a large, managed river system - the Columbia River. Temporally dense monitoring data were collected for a two year period from wells located within the plume at varying distances up to 400 m from the river shore. Groundwater U originates from desorption of residual U in the lower vadose zone during periods of high river stage and associated elevated water table. U is weakly adsorbed to aquifer sediments because of coarse texture, and along with specific conductance, serves as a tracer of vadose zone source terms, solute transport pathways, and groundwater-surface water mixing. Complex U concentration and specific conductance trends were observed for all wells that varied with distance from the river shoreline and the river hydrograph, although trends for each well were generally repeatable for each year during the monitoring period. Statistical clustering analysis was used to identify four groups of wells that exhibited common trends in dissolved U and specific conductance. A flow and reactive transport code, PFLOTRAN, was implemented within a hydrogeologic model of the groundwater-surface water interaction zone to provide insights on hydrologic processes controlling monitoring trends and cluster behavior. The hydrogeologic model was informed by extensive subsurface characterization, with the spatially variable topography of a basal aquitard being one of several key parameters. Numerical tracer experiments using PFLOTRAN revealed the presence of temporally complex flow trajectories, spatially variable domains of groundwater - river water mixing, and locations of enhanced groundwater - river exchange that helped to explain monitoring trends. Observations and modeling results are integrated into a conceptual model of this highly complex and dynamic system with applicability to hyporheic corridor systems elsewhere.

Hydrogen bonded structure, polarity, molecular motion and frequency fluctuations at liquid-vapor interface of a water-methanol mixture: an ab initio molecular dynamics study.

PubMed

Choudhuri, Jyoti Roy; Chandra, Amalendu

2014-10-07

We have performed ab initio molecular dynamics simulations of a liquid-vapor interfacial system consisting of a mixture of water and methanol molecules. Detailed results are obtained for the structural and dynamical properties of the bulk and interfacial regions of the mixture. Among structural properties, we have looked at the inhomogeneous density profiles of water and methanol molecules, hydrogen bond distributions and also the orientational profiles of bulk and interfacial molecules. The methanol molecules are found to have a higher propensity to be at the interface than water molecules. It is found that the interfacial molecules show preference for specific orientations so as to form water-methanol hydrogen bonds at the interface with the hydrophobic methyl group pointing towards the vapor side. It is also found that for both types of molecules, the dipole moment decreases at the interface. It is also found that the local electric field of water influences the dipole moment of methanol molecules. Among the dynamical properties, we have calculated the diffusion, orientational relaxation, hydrogen bond dynamics, and vibrational frequency fluctuations in bulk and interfacial regions. It is found that the diffusion and orientation relaxation of the interfacial molecules are faster than those of the bulk. However, the hydrogen bond lifetimes are longer at the interface which can be correlated with the time scales found from the decay of frequency time correlations. The slower hydrogen bond dynamics for the interfacial molecules with respect to bulk can be attributed to diminished cooperative effects at the interface due to reduced density and number of hydrogen bonds.

Microbial Communities in Sediments across the Louisiana Continental Shelf

EPA Science Inventory

The Louisiana continental Shelf (LCS) is a dynamic system that receives discharges from two large rivers. It has a stratified water column that is mixed by winter storms, hypoxic bottom water from spring to fall, and a muddy seafloor with highly mixed surficial sediments. Spatia...

Estimation of real-time N load in surface water using dynamic data driven application system

Treesearch

Y. Ouyang; S.M. Luo; L.H. Cui; Q. Wang; J.E. Zhang

2011-01-01

Agricultural, industrial, and urban activities are the major sources for eutrophication of surface water ecosystems. Currently, determination of nutrients in surface water is primarily accomplished by manually collecting samples for laboratory analysis, which requires at least 24 h. In other words, little to no effort has been devoted to monitoring real-time variations...

Characterization of bacterial community dynamics in a full-scale drinking water treatment plant.

PubMed

Li, Cuiping; Ling, Fangqiong; Zhang, Minglu; Liu, Wen-Tso; Li, Yuxian; Liu, Wenjun

2017-01-01

Understanding the spatial and temporal dynamics of microbial communities in drinking water systems is vital to securing the microbial safety of drinking water. The objective of this study was to comprehensively characterize the dynamics of microbial biomass and bacterial communities at each step of a full-scale drinking water treatment plant in Beijing, China. Both bulk water and biofilm samples on granular activated carbon (GAC) were collected over 9months. The proportion of cultivable cells decreased during the treatment processes, and this proportion was higher in warm season than cool season, suggesting that treatment processes and water temperature probably had considerable impact on the R2A cultivability of total bacteria. 16s rRNA gene based 454 pyrosequencing analysis of the bacterial community revealed that Proteobacteria predominated in all samples. The GAC biofilm harbored a distinct population with a much higher relative abundance of Acidobacteria than water samples. Principle coordinate analysis and one-way analysis of similarity indicated that the dynamics of the microbial communities in bulk water and biofilm samples were better explained by the treatment processes rather than by sampling time, and distinctive changes of the microbial communities in water occurred after GAC filtration. Furthermore, 20 distinct OTUs contributing most to the dissimilarity among samples of different sampling locations and 6 persistent OTUs present in the entire treatment process flow were identified. Overall, our findings demonstrate the significant effects that treatment processes have on the microbial biomass and community fluctuation and provide implications for further targeted investigation on particular bacteria populations. Copyright © 2016. Published by Elsevier B.V.

Effect of the spatiotemporal variability of rainfall inputs in water quality integrated catchment modelling for dissolved oxygen concentrations

NASA Astrophysics Data System (ADS)

Moreno Ródenas, Antonio Manuel; Cecinati, Francesca; ten Veldhuis, Marie-Claire; Langeveld, Jeroen; Clemens, Francois

2016-04-01

Maintaining water quality standards in highly urbanised hydrological catchments is a worldwide challenge. Water management authorities struggle to cope with changing climate and an increase in pollution pressures. Water quality modelling has been used as a decision support tool for investment and regulatory developments. This approach led to the development of integrated catchment models (ICM), which account for the link between the urban/rural hydrology and the in-river pollutant dynamics. In the modelled system, rainfall triggers the drainage systems of urban areas scattered along a river. When flow exceeds the sewer infrastructure capacity, untreated wastewater enters the natural system by combined sewer overflows. This results in a degradation of the river water quality, depending on the magnitude of the emission and river conditions. Thus, being capable of representing these dynamics in the modelling process is key for a correct assessment of the water quality. In many urbanised hydrological systems the distances between draining sewer infrastructures go beyond the de-correlation length of rainfall processes, especially, for convective summer storms. Hence, spatial and temporal scales of selected rainfall inputs are expected to affect water quality dynamics. The objective of this work is to evaluate how the use of rainfall data from different sources and with different space-time characteristics affects modelled output concentrations of dissolved oxygen in a simplified ICM. The study area is located at the Dommel, a relatively small and sensitive river flowing through the city of Eindhoven (The Netherlands). This river stretch receives the discharge of the 750,000 p.e. WWTP of Eindhoven and from over 200 combined sewer overflows scattered along its length. A pseudo-distributed water quality model has been developed in WEST (mikedhi.com); this is a lumped-physically based model that accounts for urban drainage processes, WWTP and river dynamics for several pollutant typologies. Different rainfall products are tested: 1) Block kriging of a single reliable rain gauge, 2) Block kriging product from a network of 13 rain gauges and, 3) Universal block kriging with 13 rain gauges and KNMI weather radar estimates as a covariate. Different temporal accumulation levels are compared ranging from 10min to 1h. A geostatistical approach is used to allocate the prediction of the rainfall input in each of the urban hydrological units composing the model. The change in model performance is then assessed by contrasting it with dissolved oxygen monitoring data in a series of events.

Proteins at the air-water interface in a lattice model

NASA Astrophysics Data System (ADS)

Zhao, Yani; Cieplak, Marek

2018-03-01

We construct a lattice protein version of the hydrophobic-polar model to study the effects of the air-water interface on the protein and on an interfacial layer formed through aggregation of many proteins. The basic unit of the model is a 14-mer that is known to have a unique ground state in three dimensions. The equilibrium and kinetic properties of the systems with and without the interface are studied through a Monte Carlo process. We find that the proteins at high dilution can be pinned and depinned many times from the air-water interface. When pinned, the proteins undergo deformation. The staying time depends on the strength of the coupling to the interface. For dense protein systems, we observe glassy effects. Thus, the lattice model yields results which are similar to those obtained through molecular dynamics in off-lattice models. In addition, we study dynamical effects induced by local temperature gradients in protein films.

Molecular dynamics simulations of trihalomethanes removal from water using boron nitride nanosheets.

PubMed

Azamat, Jafar; Khataee, Alireza; Joo, Sang Woo

2016-04-01

Molecular dynamics simulations were performed to investigate the separation of trihalomethanes (THMs) from water using boron nitride nanosheets (BNNSs). The studied systems included THM molecules and a functionalized BNNS membrane immersed in an aqueous solution. An external pressure was applied to the z axis of the systems. Two functionalized BNNSs with large fluorinated-hydrogenated pore (F-H-pores) and small hydrogen-hydroxyl pore (H-OH-pores) were used. The pores of the BNNS membrane were obtained by passivating each nitrogen and boron atoms at the pore edges with fluorine and hydrogen atoms in the large pore or with hydroxyl and hydrogen atoms in the small pore. The results show that the BNNS with a small functionalized pore was impermeable to THM molecules, in contrast to the BNNS with a large functionalized pore. Using these membranes, water contaminants can be removed at lower cost.

On the probabilistic structure of water age

NASA Astrophysics Data System (ADS)

Porporato, Amilcare; Calabrese, Salvatore

2015-05-01

The age distribution of water in hydrologic systems has received renewed interest recently, especially in relation to watershed response to rainfall inputs. The purpose of this contribution is first to draw attention to existing theories of age distributions in population dynamics, fluid mechanics and stochastic groundwater, and in particular to the McKendrick-von Foerster equation and its generalizations and solutions. A second and more important goal is to clarify that, when hydrologic fluxes are modeled by means of time-varying stochastic processes, the age distributions must themselves be treated as random functions. Once their probabilistic structure is obtained, it can be used to characterize the variability of age distributions in real systems and thus help quantify the inherent uncertainty in the field determination of water age. We illustrate these concepts with reference to a stochastic storage model, which has been used as a minimalist model of soil moisture and streamflow dynamics.

Groundwater–surface water mixing shifts ecological assembly processes and stimulates organic carbon turnover

DOE PAGES

Stegen, James C.; Fredrickson, James K.; Wilkins, Michael J.; ...

2016-04-07

Environmental transition zones are associated with geochemical gradients that overcome energy limitations to microbial metabolism, resulting in biogeochemical hot spots and moments. Riverine systems where groundwater mixes with surface water (the hyporheic zone) are spatially complex and temporally dynamic, making development of predictive models challenging. Spatial and temporal variations in hyporheic zone microbial communities are a key, but understudied, component of riverine biogeochemical function. To investigate the coupling among groundwater-surface water mixing, microbial communities, and biogeochemistry we applied ecological theory, aqueous biogeochemistry, DNA sequencing, and ultra-high resolution organic carbon profiling to field samples collected across times and locations representing amore » broad range of mixing conditions. Mixing of groundwater and surface water resulted in a shift from transport-driven stochastic dynamics to a deterministic microbial structure associated with elevated biogeochemical rates. While the dynamics of the hyporheic make predictive modeling a challenge, we provide new knowledge that can improve the tractability of such models.« less

Ion-water wires in imidazolium-based ionic liquid/water solutions induce unique trends in density.

PubMed

Ghoshdastidar, Debostuti; Senapati, Sanjib

2016-03-28

Ionic liquid/water binary mixtures are rapidly gaining popularity as solvents for dissolution of cellulose, nucleobases, and other poorly water-soluble biomolecules. Hence, several studies have focused on measuring the thermophysical properties of these versatile mixtures. Among these, 1-ethyl-3-methylimidazolium ([emim]) cation-based ILs containing different anions exhibit unique density behaviours upon addition of water. While [emim][acetate]/water binary mixtures display an unusual rise in density with the addition of low-to-moderate amounts of water, those containing the [trifluoroacetate] ([Tfa]) anion display a sluggish decrease in density. The density of [emim][tetrafluoroborate] ([emim][BF4])/water mixtures, on the other hand, declines rapidly in close accordance with the experimental reports. Here, we unravel the structural basis underlying this unique density behavior of [emim]-based IL/water mixtures using all-atom molecular dynamics (MD) simulations. The results revealed that the distinct nature of anion-water hydrogen bonded networks in the three systems was a key in modulating the observed unique density behaviour. Vast expanses of uninterrupted anion-water-anion H-bonded stretches, denoted here as anion-water wires, induced significant structuring in [emim][Ac]/water mixtures that resulted in the density rise. Conversely, the presence of intermittent large water clusters disintegrated the anion-water wires in [emim][Tfa]/water and [emim][BF4]/water mixtures to cause a monotonic density decrease. The differential nanostructuring affected the dynamics of the solutions proportionately, with the H-bond making and breaking dynamics found to be greatly retarded in [emim][Ac]/water mixtures, while it exhibited a faster relaxation in the other two binary solutions.

Conceptualizing the dynamics of a drought affected agricultural community

NASA Astrophysics Data System (ADS)

Kuil, Linda; Carr, Gemma; Viglione, Alberto; Bloeschl, Guenter

2015-04-01

Climate and especially water availability and variability play an important role in the development of our societies. This can be seen through the vast investments that are made in reaching water security and the economic impact regions experience when the rains fail. However, the limit of available fresh water is increasingly felt as our population increases and the demand for water continues to rise. But how do we as society respond? Are periods of drought making us more resilient? The answer to this question is sought through the development of a stylized model that is built within the spirit of the Easter Island model by Brander and Taylor and aimed at capturing the essence of the dynamics of water supply and demand. By explicitly incorporating feedbacks, but keeping the framework simple, the model seeks to understand qualitative behavior of our socio-hydrological system as opposed to predicting exact pathways. The model shows that carrying capacity dynamics are a determining factor for continued growth. Future work will explore the underlying relationships further, among others, through examination of case studies.

Diagnosing and Reconstructing Real-World Hydroclimatic Dynamics from Time Sequenced Data: The Case of Saltwater Intrusion into Coastal Wetlands in Everglades National Park

NASA Astrophysics Data System (ADS)

Huffaker, R.; Munoz-Carpena, R.

2016-12-01

There are increasing calls to audit decision-support models used for environmental policy to ensure that they correspond with the reality facing policy makers. Modelers can establish correspondence by providing empirical evidence of real-world dynamic behavior that their models skillfully simulate. We present a pre-modeling diagnostic framework—based on nonlinear dynamic analysis—for detecting and reconstructing real-world environmental dynamics from observed time-sequenced data. Phenomenological (data-driven) modeling—based on machine learning regression techniques—extracts a set of ordinary differential equations governing empirically-diagnosed system dynamics from a single time series, or from multiple time series on causally-interacting variables. We apply the framework to investigate saltwater intrusion into coastal wetlands in Everglades National Park, Florida, USA. We test the following hypotheses posed in the literature linking regional hydrologic variables with global climatic teleconnections: (1) Sea level in Florida Bay drives well level and well salinity in the coastal Everglades; (2) Atlantic Multidecadal Oscillation (AMO) drives sea level, well level and well salinity; and (3) AMO and (El Niño Southern Oscillation) ENSO bi-causally interact. The thinking is that salt water intrusion links ocean-surface salinity with salinity of inland water sources, and sea level with inland water; that AMO and ENSO share a teleconnective relationship (perhaps through the atmosphere); and that AMO and ENSO both influence inland precipitation and thus well levels. Our results support these hypotheses, and we successfully construct a parsimonious phenomenological model that reproduces diagnosed nonlinear dynamics and system interactions. We propose that reconstructed data dynamics be used, along with other expert information, as a rigorous benchmark to guide specification and testing of hydrologic decision support models corresponding with real-world behavior.

How does network design constrain optimal operation of intermittent water supply?

NASA Astrophysics Data System (ADS)

Lieb, Anna; Wilkening, Jon; Rycroft, Chris

2015-11-01

Urban water distribution systems do not always supply water continuously or reliably. As pipes fill and empty, pressure transients may contribute to degraded infrastructure and poor water quality. To help understand and manage this undesirable side effect of intermittent water supply--a phenomenon affecting hundreds of millions of people in cities around the world--we study the relative contributions of fixed versus dynamic properties of the network. Using a dynamical model of unsteady transition pipe flow, we study how different elements of network design, such as network geometry, pipe material, and pipe slope, contribute to undesirable pressure transients. Using an optimization framework, we then investigate to what extent network operation decisions such as supply timing and inflow rate may mitigate these effects. We characterize some aspects of network design that make them more or less amenable to operational optimization.

A concept of ephemeral wetlands as water-transmitting landscape units in Canada's Western Boreal Plain

NASA Astrophysics Data System (ADS)

Hurley, Alexander; Kettridge, Nicholas; Devito, Kevin; Hokanson, Kelly; Krause, Stefan

2017-04-01

Hydrologic connectivity in the sub-humid Western Boreal Plain is largely controlled by storage-threshold dynamics where deep and coarse glacial deposits with high infiltration and storage capacities are prevalent. Here, vertical fluxes generally dominate over surface runoff, which has return periods of several years. Within this landscape, small, ephemeral wetlands with shallow peat soils are embedded in a matrix of other landscape units. They are typically gently-sloped and found in low-lying areas within forests or along margins of other wetlands. These ephemeral wetlands frequently saturate, and thus promote lateral water transfer as surface runoff or subsurface flows to adjacent and downstream systems. In the Western Boreal Plain, the importance of such water transmitting units (WTUs) is exacerbated by regional, multi-year water deficits resulting from inter-annual precipitation variability, and high evapotranspirative (ET) demand coinciding with most of the annual precipitation. Hence, the occurrence of WTUs may be key to maintaining the ecohydrological functioning of systems with temporary or missing connections to ground- or surface water. We present a conceptual model of these shallow, ephemeral wetlands based on our current understanding of dominant, ecohydrological processes promoting water transmission and highlight current knowledge gaps. Ongoing research focuses on quantifying individual water balance components, identifying potential feedback mechanisms between vegetation, soil properties and layering, and how climate modulates them. Key questions are: (1) What are dominant water balance components and their seasonal and internal dynamics? (2) Do vegetation structure and community composition decrease ET losses from the soil surface and wetland vegetation by shading and sheltering (i.e. decoupling from turbulent atmospheric exchange)? (3) Do adjacent upland and wetland systems depend on water transmission to maintain their functioning and productivity? (4) Are saturation and lateral water transport enhanced by the formation of surface-near ice layers by decreasing storage capacity, and does spatial variability of soil properties affect this process? Ultimately, this work will contribute to a growing knowledge base on the ecohydrological functioning of landscape units and catchment dynamics of the Western Boreal Plain.

Space life support engineering program

NASA Technical Reports Server (NTRS)

Seagrave, Richard C.

1991-01-01

This report covers the first six months of work performed under the NASA University Grant awarded to Iowa State University to perform research on two topics relating to the development of closed-loop long-term life support systems. A comprehensive study to develop software to simulate the dynamic operation of water reclamation systems in long-term closed-loop life support systems is being carried out as part of an overall program for the design of systems for a Mars voyage. This project is being done in parallel with a similar effort in the Department of Chemistry to develop durable accurate low-cost sensors for monitoring of trace chemical and biological species in recycled water supplies. Aspen-Plus software is being used on a group of high-performance workstations to develop the steady state descriptions for a number of existing technologies. Following completion, a dynamic simulation package will be developed for determining the response of such systems to changes in the metabolic needs of the crew and to upsets in system hardware performance.

An evaluation of Dynamic TOPMODEL for low flow simulation

NASA Astrophysics Data System (ADS)

Coxon, G.; Freer, J. E.; Quinn, N.; Woods, R. A.; Wagener, T.; Howden, N. J. K.

2015-12-01

Hydrological models are essential tools for drought risk management, often providing input to water resource system models, aiding our understanding of low flow processes within catchments and providing low flow predictions. However, simulating low flows and droughts is challenging as hydrological systems often demonstrate threshold effects in connectivity, non-linear groundwater contributions and a greater influence of water resource system elements during low flow periods. These dynamic processes are typically not well represented in commonly used hydrological models due to data and model limitations. Furthermore, calibrated or behavioural models may not be effectively evaluated during more extreme drought periods. A better understanding of the processes that occur during low flows and how these are represented within models is thus required if we want to be able to provide robust and reliable predictions of future drought events. In this study, we assess the performance of dynamic TOPMODEL for low flow simulation. Dynamic TOPMODEL was applied to a number of UK catchments in the Thames region using time series of observed rainfall and potential evapotranspiration data that captured multiple historic droughts over a period of several years. The model performance was assessed against the observed discharge time series using a limits of acceptability framework, which included uncertainty in the discharge time series. We evaluate the models against multiple signatures of catchment low-flow behaviour and investigate differences in model performance between catchments, model diagnostics and for different low flow periods. We also considered the impact of surface water and groundwater abstractions and discharges on the observed discharge time series and how this affected the model evaluation. From analysing the model performance, we suggest future improvements to Dynamic TOPMODEL to improve the representation of low flow processes within the model structure.

Use of a stochastic approach for description of water balance and runoff production dynamics

NASA Astrophysics Data System (ADS)

Gioia, A.; Manfreda, S.; Iacobellis, V.; Fiorentino, M.

2009-04-01

The present study exploits an analytical model (Manfreda, NHESS [2008]) for the description of the probability density function of soil water balance and runoff generation over a set of river basins belonging to Southern Italy. The model is based on a stochastic differential equation where the rainfall forcing is interpreted as an additive noise in the soil water balance; the watershed heterogeneity is described exploiting the conceptual lumped watershed Xinanjiang model (widely used in China) that uses a parabolic curve for the distribution of the soil water storage capacity (Zhao et al. [1980]). The model, characterized by parameters that depend on soil, vegetation and basin morphology, allowed to derive the probability density function of the relative saturation and the surface runoff of a basin accounting for the spatial heterogeneity in soil water storage. Its application on some river basins belonging to regions of Southern Italy, gives interesting insights for the investigation of the role played by the dynamical interaction between climate, soil, and vegetation in soil moisture and runoff production dynamics. Manfreda, S., Runoff Generation Dynamics within a Humid River Basin, Natural Hazard and Earth System Sciences, 8, 1349-1357, 2008. Zhao, R. -J., Zhang, Y. L., and Fang, L. R.: The Xinanjiang model, Hydrological Forecasting Proceedings Oxford Symposium, IAHS Pub. 129, 351-356, 1980.

Mathematical modeling and simulation of a thermal system

NASA Astrophysics Data System (ADS)

Toropoc, Mirela; Gavrila, Camelia; Frunzulica, Rodica; Toma, Petrica D.

2016-12-01

The aim of the present paper is the conception of a mathematical model and simulation of a system formed by a heatexchanger for domestic hot water preparation, a storage tank for hot water and a radiator, starting from the mathematical equations describing this system and developed using Scilab-Xcos program. The model helps to determine the evolution in time for the hot water temperature, for the return temperature in the primary circuit of the heat exchanger, for the supply temperature in the secondary circuit, the thermal power for heating and for hot water preparation to the consumer respectively. In heating systems, heat-exchangers have an important role and their performances influence the energy efficiency of the systems. In the meantime, it is very important to follow the behavior of such systems in dynamic regimes. Scilab-Xcos program can be utilized to follow the important parameters of the systems in different functioning scenarios.

Hydrogen bond dynamics of superheated water and methanol by ultrafast IR-pump and EUV-photoelectron probe spectroscopy.

PubMed

Vöhringer-Martinez, E; Link, O; Lugovoy, E; Siefermann, K R; Wiederschein, F; Grubmüller, H; Abel, B

2014-09-28

Supercritical water and methanol have recently drawn much attention in the field of green chemistry. It is crucial to an understanding of supercritical solvents to know their dynamics and to what extent hydrogen (H) bonds persist in these fluids. Here, we show that with femtosecond infrared (IR) laser pulses water and methanol can be heated to temperatures near and above their critical temperature Tc and their molecular dynamics can be studied via ultrafast photoelectron spectroscopy at liquid jet interfaces with high harmonics radiation. As opposed to previous studies, the main focus here is the comparison between the hydrogen bonded systems of methanol and water and their interpretation by theory. Superheated water initially forms a dense hot phase with spectral features resembling those of monomers in gas phase water. On longer timescales, this phase was found to build hot aggregates, whose size increases as a function of time. In contrast, methanol heated to temperatures near Tc initially forms a broad distribution of aggregate sizes and some gas. These experimental features are also found and analyzed in extended molecular dynamics simulations. Additionally, the simulations enabled us to relate the origin of the different behavior of these two hydrogen-bonded liquids to the nature of the intermolecular potentials. The combined experimental and theoretical approach delivers new insights into both superheated phases and may contribute to understand their different chemical reactivities.

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

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

Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y.

Establishing an accurate and predictive computational framework for the description of complex aqueous solutions is an ongoing challenge for density functional theory based first-principles molecular dynamics (FPMD) simulations. In this context, important advances have been made in recent years, including the development of sophisticated exchange-correlation functionals. On the other hand, simulations based on simple generalized gradient approximation (GGA) functionals remain an active field, particularly in the study of complex aqueous solutions due to a good balance between the accuracy, computational expense, and the applicability to a wide range of systems. In such simulations we often perform them at elevated temperaturesmore » to artificially “correct” for GGA inaccuracies in the description of liquid water; however, a detailed understanding of how the choice of temperature affects the structure and dynamics of other components, such as solvated ions, is largely unknown. In order to address this question, we carried out a series of FPMD simulations at temperatures ranging from 300 to 460 K for liquid water and three representative aqueous solutions containing solvated Na +, K +, and Cl - ions. We show that simulations at 390–400 K with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional yield water structure and dynamics in good agreement with experiments at ambient conditions. Simultaneously, this computational setup provides ion solvation structures and ion effects on water dynamics consistent with experiments. These results suggest that an elevated temperature around 390–400 K with the PBE functional can be used for the description of structural and dynamical properties of liquid water and complex solutions with solvated ions at ambient conditions.« less

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

DOE PAGES

Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y.; ...

2016-10-17

Establishing an accurate and predictive computational framework for the description of complex aqueous solutions is an ongoing challenge for density functional theory based first-principles molecular dynamics (FPMD) simulations. In this context, important advances have been made in recent years, including the development of sophisticated exchange-correlation functionals. On the other hand, simulations based on simple generalized gradient approximation (GGA) functionals remain an active field, particularly in the study of complex aqueous solutions due to a good balance between the accuracy, computational expense, and the applicability to a wide range of systems. In such simulations we often perform them at elevated temperaturesmore » to artificially “correct” for GGA inaccuracies in the description of liquid water; however, a detailed understanding of how the choice of temperature affects the structure and dynamics of other components, such as solvated ions, is largely unknown. In order to address this question, we carried out a series of FPMD simulations at temperatures ranging from 300 to 460 K for liquid water and three representative aqueous solutions containing solvated Na +, K +, and Cl - ions. We show that simulations at 390–400 K with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional yield water structure and dynamics in good agreement with experiments at ambient conditions. Simultaneously, this computational setup provides ion solvation structures and ion effects on water dynamics consistent with experiments. These results suggest that an elevated temperature around 390–400 K with the PBE functional can be used for the description of structural and dynamical properties of liquid water and complex solutions with solvated ions at ambient conditions.« less

Compressibility of the fluid

NASA Astrophysics Data System (ADS)

Jablonská, Jana

2014-03-01

The presence of air in the liquid causes the dynamic system behaviour. When solve to issue of the dynamics we often meet problems of cavitation. Cavitation is an undesirable phenomenon, since it causes a disruption of the surrounding material and material destruction. Cavitation is accompanied by loud sound effects and reduces the efficiency of such pumps, etc. Therefore, it is desirable to model systems in which the cavitation might occur. A typical example is a solution of water hammer.

Continuum description of solvent dielectrics in molecular-dynamics simulations of proteins

NASA Astrophysics Data System (ADS)

Egwolf, Bernhard; Tavan, Paul

2003-02-01

We present a continuum approach for efficient and accurate calculation of reaction field forces and energies in classical molecular-dynamics (MD) simulations of proteins in water. The derivation proceeds in two steps. First, we reformulate the electrostatics of an arbitrarily shaped molecular system, which contains partially charged atoms and is embedded in a dielectric continuum representing the water. A so-called fuzzy partition is used to exactly decompose the system into partial atomic volumes. The reaction field is expressed by means of dipole densities localized at the atoms. Since these densities cannot be calculated analytically for general systems, we introduce and carefully analyze a set of approximations in a second step. These approximations allow us to represent the dipole densities by simple dipoles localized at the atoms. We derive a system of linear equations for these dipoles, which can be solved numerically by iteration. After determining the two free parameters of our approximate method we check its quality by comparisons (i) with an analytical solution, which is available for a perfectly spherical system, (ii) with forces obtained from a MD simulation of a soluble protein in water, and (iii) with reaction field energies of small molecules calculated by a finite difference method.

Options and Consequences: Water Banking/Leasing Issues Explored for the Rio Grande in Southern New Mexico

NASA Astrophysics Data System (ADS)

Brookshire, D. S.; Coursey, D.; Dimint, A.; Tidwell, V.

2004-12-01

Since 1950, the demand for water has more than doubled in the United States. Historically, growing demands have been met by increasing reservoir capacity and through groundwater mining, often at the expense of environmental and cultural concerns. The future is expected to hold much the same. Demand for water will continue to increase particularly in response to the expanding urban sector, while growing concerns over the environment are prompting interest in allocating more water for in-stream uses. So, where will this water come from? Virtually all water supplies are allocated. Providing for new uses requires a reduction in the amount of water dedicated to existing uses. The water banking/leasing model is formulated within a system dynamics context using the object oriented commercial software package, Powersimä Studio 2003. System dynamics provides a unique mathematical framework for integrating the natural and social processes important to managing natural resources and can provide an interactive interface for engaging the public in the decision process. These system level models focus on capturing the broad structure of the system, specifically the feedback and time delays between interacting subsystems. The spatially aggregated models are computationally efficient allowing simulations to be conducted on a PC in a matter of seconds to minutes. By employing interactive interfaces, these models can be taken directly to the public or decision maker. To demonstrate the water banking/leasing model, application has been made to potential markets on the Rio Grande. Specifically, the model spans the reach between Elephant Butte Reservoir (central New Mexico) and the New Mexico/Texas state line. Primary sectors in the model include climate, surface and groundwater, riparian and aquatic habitat, watershed processes, water quality, water demand (residential, commercial, industrial, institution, and agricultural), economics, policy, and legal institutions. Within the model the basin is divided into four distinct but interacting reaches and a monthly time-step is employed. River operations and water demand trends have been calibrated to historical data.

Irrigation Dynamics and Tactics - Developing a Sustainable and Profitable Irrigation Strategy for Agricultural Areas

NASA Astrophysics Data System (ADS)

Van Opstal, J.; Neale, C. M. U.; Lecina, S.

2014-12-01

Irrigation management is a dynamic process that adapts according to weather conditions and water availability, as well as socio-economic influences. The goal of water users is to adapt their management to achieve maximum profits. However, these decisions should take into account the environmental impact on the surroundings. Agricultural irrigation systems need to be viewed as a system that is an integral part of a watershed. Therefore changes in the infrastructure, operation and management of an irrigated area, has an impact on the water quantity and quality available for other water users. A strategy can be developed for decision-makers using an irrigation system modelling tool. Such a tool can simulate the impact of the infrastructure, operation and management of an irrigation area on its hydrology and agricultural productivity. This combination of factors is successfully simulated with the Ador model, which is able to reproduce on-farm irrigation and water delivery by a canal system. Model simulations for this study are supported with spatial analysis tools using GIS and remote sensing. Continuous measurements of drainage water will be added to indicate the water quality aspects. The Bear River Canal Company located in Northern Utah (U.S.A.) is used as a case study for this research. The irrigation area encompasses 26,000 ha and grows mainly alfalfa, grains, corn and onions. The model allows the simulation of different strategies related to water delivery, on-farm water use, crop rotations, and reservoirs and networks capacities under different weather and water availability conditions. Such changes in the irrigation area will have consequences for farmers in the study area regarding crop production, and for downstream users concerning both the quantity and quality of outflows. The findings from this study give insight to decision-makers and water users for changing irrigation water delivery strategies to improve the sustainability and profitability of agriculture in the future.

Tree root systems competing for soil moisture in a 3D soil–plant model

Treesearch

Gabriele Manoli; Sara Bonetti; Jean-Christophe Domec; Mario Putti; Gabriel Katul; Marco Marani

2014-01-01

Competition for water among multiple tree rooting systems is investigated using a soil–plant model that accounts for soil moisture dynamics and root water uptake (RWU), whole plant transpiration, and leaflevel photosynthesis. The model is based on a numerical solution to the 3D Richards equation modified to account for a 3D RWU, trunk xylem, and stomatal conductances....

Inspiring a Broader Socio-Hydrological Negotiation Approach With Interdisciplinary Field-Based Experience

NASA Astrophysics Data System (ADS)

Massuel, S.; Riaux, J.; Molle, F.; Kuper, M.; Ogilvie, A.; Collard, A.-L.; Leduc, C.; Barreteau, O.

2018-04-01

Socio-hydrology advanced the field of hydrology by considering humans and their activities as part of the water cycle, rather than as external drivers. Models are used to infer reproducible trends in human interactions with water resources. However, defining and handling water problems in this way may restrict the scope of such modeling approaches. We propose an interdisciplinary socio-hydrological approach to overcome this limit and complement modeling approaches. It starts from concrete field-based situations, combines disciplinary as well as local knowledge on water-society relationships, with the aim of broadening the hydrocentric analysis and modeling of water systems. The paper argues that an analysis of social dynamics linked to water is highly complementary to traditional hydrological tools but requires a negotiated and contextualized interdisciplinary approach to the representation and analysis of socio-hydro systems. This reflection emerged from experience gained in the field where a water-budget modeling framework failed to adequately incorporate the multiplicity of (nonhydrological) factors that determine the volumes of withdrawals for irrigation. The pathway subsequently explored was to move away from the hydrologic view of the phenomena and, in collaboration with social scientists, to produce a shared conceptualization of a coupled human-water system through a negotiated approach. This approach changed the way hydrological research issues were addressed and limited the number of strong assumptions needed for simplification in modeling. The proposed socio-hydrological approach led to a deeper understanding of the mechanisms behind local water-related problems and to debates on the interactions between social and political decisions and the dynamics of these problems.

Molecular dynamics study of intermediate phase of long chain alkyl sulfonate/water systems.

PubMed

Poghosyan, Armen H; Arsenyan, Levon H; Shahinyan, Aram A

2013-01-08

Using atomic level simulation we aimed to investigate various intermediate phases of the long chain alkyl sulfonate/water system. Overall, about 800 ns parallel molecular dynamics simulation study was conducted for a surfactant/water system consisting of 128 sodium pentadecyl sulfonate and 2251 water molecules. The GROMACS software code with united atom force field was applied. Despite some differences, the analysis of main structural parameters is in agreement with X-ray experimental findings. The mechanism of self-assembly of SPDS molecules was also examined. At T = 323 K we obtained both tilted fully interdigitated and liquid crystalline-like disordered hydrocarbon chains; hence, the presence of either gel phase that coexists with a lamellar phase or metastable gel phase with fraction of gauche configuration can be assumed. Further increase of temperature revealed that the system underwent a transition to a lamellar phase, which was clearly identified by the presence of fully disordered hydrocarbon chains. The transition from gel-to-fluid phase was implemented by simulated annealing treatment, and the phase transition point at T = 335 K was identified. The surfactant force field in its presented set is surely enabled to fully demonstrate the mechanism of self-assembly and the behavior of phase transition making it possible to get important information around the phase transition point.

Water scarcity and institutional change: lessons in adaptive governance from the drought experience of Perth, Western Australia.

PubMed

Bettini, Y; Brown, R; de Haan, F J

2013-01-01

Urban water systems will be increasingly challenged under future climates and global pressures. Meeting challenges by reconfiguring water systems to integrate supplies and deliver multifunctional uses is technically well described. Adjusting the institutions that frame the management of these systems is not well operationalized in practice or conceptualized in theory. This study seeks to address this gap through an institutional analysis of Perth, Australia, a city where drought crisis has put under pressure both management practices and the institutional setting that underlies them. The study found that while trusted practices moderated water scarcity, the stability of the institutional setting may not facilitate a shift toward adaptable institutional configurations suited to future conditions. The results identified three key ingredients for a flexible institutional setting: (i) feedbacks in the system through better information management, (ii) reflexive dialogue and strategic use of projects to generate greater learning opportunities, and (iii) policy level support for sector-wide collaboration through progressive agendas, incentives for innovation and capacity building in stakeholder and community engagement. Further, the results suggest that a deeper understanding of institutional dynamics is needed to enable adaptive governance. The paper provides an analytical framework for diagnosing how greater adaptive capacity might be mobilized through influencing these dynamics.

Water in the active site of ketosteroid isomerase.

PubMed

Hanoian, Philip; Hammes-Schiffer, Sharon

2011-08-09

Classical molecular dynamics simulations were utilized to investigate the structural and dynamical properties of water in the active site of ketosteroid isomerase (KSI) to provide insight into the role of these water molecules in the enzyme-catalyzed reaction. This reaction is thought to proceed via a dienolate intermediate that is stabilized by hydrogen bonding with residues Tyr16 and Asp103. A comparative study was performed for the wild-type (WT) KSI and the Y16F, Y16S, and Y16F/Y32F/Y57F (FFF) mutants. These systems were studied with three different bound ligands: equilenin, which is an intermediate analog, and the intermediate states of two steroid substrates. Several distinct water occupation sites were identified in the active site of KSI for the WT and mutant systems. Three additional sites were identified in the Y16S mutant that were not occupied in WT KSI or the other mutants studied. The number of water molecules directly hydrogen bonded to the ligand oxygen was approximately two in the Y16S mutant and one in the Y16F and FFF mutants, with intermittent hydrogen bonding of one water molecule in WT KSI. The molecular dynamics trajectories of the Y16F and FFF mutants reproduced the small conformational changes of residue 16 observed in the crystal structures of these two mutants. Quantum mechanical/molecular mechanical calculations of (1)H NMR chemical shifts of the protons in the active site hydrogen-bonding network suggest that the presence of water in the active site does not prevent the formation of short hydrogen bonds with far-downfield chemical shifts. The molecular dynamics simulations indicate that the active site water molecules exchange much more frequently for WT KSI and the FFF mutant than for the Y16F and Y16S mutants. This difference is most likely due to the hydrogen-bonding interaction between Tyr57 and an active site water molecule that is persistent in the Y16F and Y16S mutants but absent in the FFF mutant and significantly less probable in WT KSI. © 2011 American Chemical Society

A socio-technical model to explore urban water systems scenarios.

PubMed

de Haan, Fjalar J; Ferguson, Briony C; Deletic, Ana; Brown, Rebekah R

2013-01-01

This article reports on the ongoing work and research involved in the development of a socio-technical model of urban water systems. Socio-technical means the model is not so much concerned with the technical or biophysical aspects of urban water systems, but rather with the social and institutional implications of the urban water infrastructure and vice versa. A socio-technical model, in the view purported in this article, produces scenarios of different urban water servicing solutions gaining or losing influence in meeting water-related societal needs, like potable water, drainage, environmental health and amenity. The urban water system is parameterised with vectors of the relative influence of each servicing solution. The model is a software implementation of the Multi-Pattern Approach, a theory on societal systems, like urban water systems, and how these develop and go through transitions under various internal and external conditions. Acknowledging that social dynamics comes with severe and non-reducible uncertainties, the model is set up to be exploratory, meaning that for any initial condition several possible future scenarios are produced. This article gives a concise overview of the necessary theoretical background, the model architecture and some initial test results using a drainage example.

A hydrologic-economic modeling approach for analysis of urban water supply dynamics in Chennai, India

NASA Astrophysics Data System (ADS)

Srinivasan, Veena; Gorelick, Steven M.; Goulder, Lawrence

2010-07-01

In this paper, we discuss a challenging water resources problem in a developing world city, Chennai, India. The goal is to reconstruct past system behavior and diagnose the causes of a major water crisis. In order to do this, we develop a hydrologic-engineering-economic model to address the complexity of urban water supply arising from consumers' dependence on multiple interconnected sources of water. We integrate different components of the urban water system: water flowing into the reservoir system; diversion and distribution by the public water utility; groundwater flow in the aquifer beneath the city; supply, demand, and prices in the informal tanker-truck-based water market; and consumer behavior. Both the economic and physical impacts of consumers' dependence on multiple sources of water are quantified. The model is calibrated over the period 2002-2006 using a range of hydrologic and socio-economic data. The model's results highlight the inadequacy of the reservoir system and the buffering role played by the urban aquifer and consumers' coping investments during multiyear droughts.

Management of the water balance and quality in mining areas

NASA Astrophysics Data System (ADS)

Pasanen, Antti; Krogerus, Kirsti; Mroueh, Ulla-Maija; Turunen, Kaisa; Backnäs, Soile; Vento, Tiia; Veijalainen, Noora; Hentinen, Kimmo; Korkealaakso, Juhani

2015-04-01

Although mining companies have long been conscious of water related risks they still face environmental management problems. These problems mainly emerge because mine sites' water balances have not been adequately assessed in the stage of the planning of mines. More consistent approach is required to help mining companies identify risks and opportunities related to the management of water resources in all stages of mining. This approach requires that the water cycle of a mine site is interconnected with the general hydrologic water cycle. In addition to knowledge on hydrological conditions, the control of the water balance in the mining processes require knowledge of mining processes, the ability to adjust process parameters to variable hydrological conditions, adaptation of suitable water management tools and systems, systematic monitoring of amounts and quality of water, adequate capacity in water management infrastructure to handle the variable water flows, best practices to assess the dispersion, mixing and dilution of mine water and pollutant loading to receiving water bodies, and dewatering and separation of water from tailing and precipitates. WaterSmart project aims to improve the awareness of actual quantities of water, and water balances in mine areas to improve the forecasting and the management of the water volumes. The study is executed through hydrogeological and hydrological surveys and online monitoring procedures. One of the aims is to exploit on-line water quantity and quality monitoring for the better management of the water balances. The target is to develop a practical and end-user-specific on-line input and output procedures. The second objective is to develop mathematical models to calculate combined water balances including the surface, ground and process waters. WSFS, the Hydrological Modeling and Forecasting System of SYKE is being modified for mining areas. New modelling tools are developed on spreadsheet and system dynamics platforms to systematically integrate all water balance components (groundwater, surface water, infiltration, precipitation, mine water facilities and operations etc.) into overall dynamic mine site considerations. After coupling the surface and ground water models (e.g. Feflow and WSFS) with each other, they are compared with Goldsim. The third objective is to integrate the monitoring and modelling tools into the mine management system and process control. The modelling and predictive process control can prevent flood situations, ensure water adequacy, and enable the controlled mine water treatment. The project will develop a constantly updated management system for water balance including both natural waters and process waters.

Dynamics and Kinetics Study of "In-Water" Chemical Reactions by Enhanced Sampling of Reactive Trajectories.

PubMed

Zhang, Jun; Yang, Y Isaac; Yang, Lijiang; Gao, Yi Qin

2015-11-12

High potential energy barriers and engagement of solvent coordinates set challenges for in silico studies of chemical reactions, and one is quite commonly limited to study reactions along predefined reaction coordinate(s). A systematic protocol, QM/MM MD simulations using enhanced sampling of reactive trajectories (ESoRT), is established to quantitatively study chemical transitions in complex systems. A number of trajectories for Claisen rearrangement in water and toluene were collected and analyzed, respectively. Evidence was found that the bond making and breaking during this reaction are concerted processes in solutions, preferentially through a chairlike configuration. Water plays an important dynamic role that helps stabilize the transition sate, and the dipole-dipole interaction between water and the solute also lowers the transition barrier. The calculated rate coefficient is consistent with the experimental measurement. Compared with water, the reaction pathway in toluene is "narrower" and the reaction rate is slower by almost three orders of magnitude due to the absence of proper interactions to stabilize the transition state. This study suggests that the "in-water" nature of the Claisen rearrangement in aqueous solution influences its thermodynamics, kinetics, as well as dynamics.

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

NASA Astrophysics Data System (ADS)

Miceli, Giacomo; de Gironcoli, Stefano; Pasquarello, Alfredo

2015-01-01

We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers the advantage of simulating liquid water at essentially the same computational cost of standard semilocal functionals. Applied to the water dimer and to ice Ih, we find that the hydrogen-bond energy is only slightly enhanced compared to a standard semilocal functional. We simulate liquid water through molecular dynamics in the NpH statistical ensemble allowing for fluctuations of the system density. The structure of the liquid departs from that found with a semilocal functional leading to more compact structural arrangements. This indicates that the directionality of the hydrogen-bond interaction has a diminished role as compared to the overall attractions, as expected when dispersion interactions are accounted for. This is substantiated through a detailed analysis comprising the study of the partial radial distribution functions, various local order indices, the hydrogen-bond network, and the selfdiffusion coefficient. The explicit treatment of the van der Waals interactions leads to an overall improved description of liquid water.

Experiments in water-macrophyte systems to uncover the dynamics of pesticide mitigation processes in vegetated surface waters/streams.

PubMed

Stang, Christoph; Bakanov, Nikita; Schulz, Ralf

2016-01-01

Knowledge on the dynamics and the durability of the processes governing the mitigation of pesticide loads by aquatic vegetation in vegetated streams, which are characterized by dynamic discharge regimes and short chemical residence times, is scarce. In a static long-term experiment (48 h), the dissipation of five pesticides from the aqueous phase followed a biphasic pattern in the presence of aquatic macrophytes. A dynamic concentration decrease driven by sorption to the macrophytes ranged from 8.3 to 60.4% for isoproturon and bifenox, respectively, within the first 2 h of exposure. While the aqueous concentrations of imidacloprid, isoproturon, and tebufenozide remained constant thereafter, the continuous but decelerated concentration decrease of difenoconazole and bifenox in the water-macrophyte systems used here was assumed to be attributed to macrophyte-induced degradation processes. In addition, a semi-static short-term experiment was conducted, where macrophytes were transferred to uncontaminated medium after 2 h of exposure to simulate a transient pesticide peak. In the first part of the experiment, adsorption to macrophytes resulted in partitioning coefficients (logK D_Adsorp) ranging from 0.2 for imidacloprid to 2.2 for bifenox. One hour after the macrophytes were transferred to the uncontaminated medium, desorption of the compounds from the macrophytes resulted in a new phase equilibrium and K D_Desorp values of 1.46 for difenoconazole and 1.95 for bifenox were determined. A correlation analysis revealed the best match between the compound affinity to adsorb to macrophytes (expressed as K D_Adsorp) and their soil organic carbon-water partitioning coefficient (K OC) compared to their octanol-water partitioning coefficient (K OW) or a mathematically derived partitioning coefficient.

Butane dihedral angle dynamics in water is dominated by internal friction

PubMed Central

Daldrop, Jan O.; Kappler, Julian; Brünig, Florian N.; Netz, Roland R.

2018-01-01

The dihedral dynamics of butane in water is known to be rather insensitive to the water viscosity; possible explanations for this involve inertial effects or Kramers’ turnover, the finite memory time of friction, and the presence of so-called internal friction. To disentangle these factors, we introduce a method to directly extract the friction memory function from unconstrained simulations in the presence of an arbitrary free-energy landscape. By analysis of the dihedral friction in butane for varying water viscosity, we demonstrate the existence of an internal friction contribution that does not scale linearly with water viscosity. At normal water viscosity, the internal friction turns out to be eight times larger than the solvent friction and thus completely dominates the effective friction. By comparison with simulations of a constrained butane molecule that has the dihedral as the only degree of freedom, we show that internal friction comes from the six additional degrees of freedom in unconstrained butane that are orthogonal to the dihedral angle reaction coordinate. While the insensitivity of butane’s dihedral dynamics to water viscosity is solely due to the presence of internal friction, inertial effects nevertheless crucially influence the resultant transition rates. In contrast, non-Markovian effects due to the finite memory time are present but do not significantly influence the dihedral barrier-crossing rate of butane. These results not only settle the character of dihedral dynamics in small solvated molecular systems such as butane, they also have important implications for the folding of polymers and proteins. PMID:29712838

Geochemistry of rare earth elements in a passive treatment system built for acid mine drainage remediation.

PubMed

Prudêncio, Maria Isabel; Valente, Teresa; Marques, Rosa; Sequeira Braga, Maria Amália; Pamplona, Jorge

2015-11-01

Rare earth elements (REE) were used to assess attenuation processes in a passive system for acid mine drainage treatment (Jales, Portugal). Hydrochemical parameters and REE contents in water, soils and sediments were obtained along the treatment system, after summer and winter. A decrease of REE contents in the water resulting from the interaction with limestone after summer occurs; in the wetlands REE are significantly released by the soil particles to the water. After winter, a higher water dynamics favors the AMD treatment effectiveness and performance since REE contents decrease along the system; La and Ce are preferentially sequestered by ochre sludge but released to the water in the wetlands, influencing the REE pattern of the creek water. Thus, REE fractionation occurs in the passive treatment systems and can be used as tracer to follow up and understand the geochemical processes that promote the remediation of AMD. Copyright © 2015 Elsevier Ltd. All rights reserved.

Organic and inorganic carbon dynamics in a karst aquifer: Santa Fe River Sink-Rise system, north Florida, USA

NASA Astrophysics Data System (ADS)

Jin, Jin; Zimmerman, Andrew R.; Moore, Paul J.; Martin, Jonathan B.

2014-03-01

Spatiotemporal variations in dissolved organic carbon (DOC), dissolved inorganic carbon (DIC), major ions concentrations and other geochemical parameters including stable carbon isotopes of DIC (δ13CDIC), were measured in surface water and deep and shallow well water samples of the Santa Fe River Sink-Rise eogenetic karst system, north Florida, USA. Three end-member water sources were identified: one DOC-rich/DIC-poor/δ13CDIC-depleted, one DOC-poor/DIC-rich/δ13CDIC-enriched, and one enriched in major ions. Given their spatiotemporal distributions, they were presumed to represent soil water, upper aquifer groundwater, and deep aquifer water sources, respectively. Using assumed ratios of Na+, Cl, and SO42- for each end-member, a mixing model calculated the contribution of each water source to each sample. Then, chemical effects of biogeochemical reactions were calculated as the difference between those predicted by the mixing model and measured species concentrations. In general, carbonate mineral dissolution occurred throughout the Sink-Rise system, surface waters were net autotrophic and the subsurface was in metabolic balance, i.e., no net DOC or DIC production or consumption. However, there was evidence for chemolithoautotrophy, perhaps by hydrogen oxidizing microbes, at some deep aquifer sites. Mineralization of this autochthonous natural dissolved organic matter (NDOM) led to localized carbonate dissolution as did surface water-derived NDOM supplied to shallow well sites during the highest flow periods. This study demonstrates linkages between hydrology, abiotic and microbial processes and carbon dynamics and has important implications for groundwater quality, karst morphologic evolution, and hydrogeologic projects such as aquifer storage and recovery in karst systems.

Urban water - a new frontier in isotope hydrology.

PubMed

Ehleringer, James R; Barnette, Janet E; Jameel, Yusuf; Tipple, Brett J; Bowen, Gabriel J

2016-01-01

Isotope hydrology has focused largely on landscapes away from densely inhabited regions. In coming decades, it will become increasingly more important to focus on water supplies and dynamics within urban systems. Stable isotope analyses provide important information to water managers within large cities, particularly in arid regions where evaporative histories of water sources, vulnerabilities, and reliabilities of the water supplies can be major issues. Here the spatial and vertical understanding of water supporting urban systems that comes from stable isotope analyses can serve as a useful management tool. We explore this research frontier using the coupled natural-human landscape of the Salt Lake Valley, USA, with its greater than one million inhabitants. We first provide data on the stable isotope ratios of the hydrologic system's primary components: precipitation, incoming surface waters, and terminus waters in this closed basin. We then explore the spatial and temporal patterns of drinking waters within the urban landscape and the new opportunities to better link isotope ratio data with short- and long-term management interests of water managers.

Hyperspectral Remote Sensing of the Coastal Ocean: Adaptive Sampling and Forecasting of In situ Optical Properties

DTIC Science & Technology

2003-09-30

We are developing an integrated rapid environmental assessment capability that will be used to feed an ocean nowcast/forecast system. The goal is to develop a capacity for predicting the dynamics in inherent optical properties in coastal waters. This is being accomplished by developing an integrated observation system that is being coupled to a data assimilative hydrodynamic bio-optical ecosystem model. The system was used adaptively to calibrate hyperspectral remote sensing sensors in optically complex nearshore coastal waters.

Phylotype Dynamics of Bacterial P Utilization Genes in Microbialites and Bacterioplankton of a Monomictic Endorheic Lake.

PubMed

Valdespino-Castillo, Patricia M; Alcántara-Hernández, Rocío J; Merino-Ibarra, Martín; Alcocer, Javier; Macek, Miroslav; Moreno-Guillén, Octavio A; Falcón, Luisa I

2017-02-01

Microbes can modulate ecosystem function since they harbor a vast genetic potential for biogeochemical cycling. The spatial and temporal dynamics of this genetic diversity should be acknowledged to establish a link between ecosystem function and community structure. In this study, we analyzed the genetic diversity of bacterial phosphorus utilization genes in two microbial assemblages, microbialites and bacterioplankton of Lake Alchichica, a semiclosed (i.e., endorheic) system with marked seasonality that varies in nutrient conditions, temperature, dissolved oxygen, and water column stability. We focused on dissolved organic phosphorus (DOP) utilization gene dynamics during contrasting mixing and stratification periods. Bacterial alkaline phosphatases (phoX and phoD) and alkaline beta-propeller phytases (bpp) were surveyed. DOP utilization genes showed different dynamics evidenced by a marked change within an intra-annual period and a differential circadian pattern of expression. Although Lake Alchichica is a semiclosed system, this dynamic turnover of phylotypes (from lake circulation to stratification) points to a different potential of DOP utilization by the microbial communities within periods. DOP utilization gene dynamics was different among genetic markers and among assemblages (microbialite vs. bacterioplankton). As estimated by the system's P mass balance, P inputs and outputs were similar in magnitude (difference was <10 %). A theoretical estimation of water column P monoesters was used to calculate the potential P fraction that can be remineralized on an annual basis. Overall, bacterial groups including Proteobacteria (Alpha and Gamma) and Bacteroidetes seem to be key participants in DOP utilization responses.

A hydrological-economic model for sustainable groundwater use in sparse-data drylands: Application to the Amtoudi Oasis in southern Morocco, northern Sahara.

PubMed

Alcalá, Francisco J; Martínez-Valderrama, Jaime; Robles-Marín, Pedro; Guerrera, Francesco; Martín-Martín, Manuel; Raffaelli, Giuliana; de León, Julián Tejera; Asebriy, Lahcen

2015-12-15

A hydrological-economic model is introduced to describe the dynamics of groundwater-dependent economics (agriculture and tourism) for sustainable use in sparse-data drylands. The Amtoudi Oasis, a remote area in southern Morocco, in the northern Sahara attractive for tourism and with evidence of groundwater degradation, was chosen to show the model operation. Governing system variables were identified and put into action through System Dynamics (SD) modeling causal diagrams to program basic formulations into a model having two modules coupled by the nexus 'pumping': (1) the hydrological module represents the net groundwater balance (G) dynamics; and (2) the economic module reproduces the variation in the consumers of water, both the population and tourists. The model was operated under similar influx of tourists and different scenarios of water availability, such as the wet 2009-2010 and the average 2010-2011 hydrological years. The rise in international tourism is identified as the main driving force reducing emigration and introducing new social habits in the population, in particular concerning water consumption. Urban water allotment (PU) was doubled for less than a 100-inhabitant net increase in recent decades. The water allocation for agriculture (PI), the largest consumer of water, had remained constant for decades. Despite that the 2-year monitoring period is not long enough to draw long-term conclusions, groundwater imbalance was reflected by net aquifer recharge (R) less than PI+PU (G<0) in the average year 2010-2011, with net lateral inflow from adjacent Cambrian formations being the largest recharge component. R is expected to be much less than PI+PU in recurrent dry spells. Some low-technology actions are tentatively proposed to mitigate groundwater degradation, such as: wastewater capture, treatment, and reuse for irrigation; storm-water harvesting for irrigation; and active maintenance of the irrigation system to improve its efficiency. Copyright © 2015 Elsevier B.V. All rights reserved.

Dynamics of embolism repair in xylem: in vivo visualizations using High Resolution Computed Tomography

USDA-ARS?s Scientific Manuscript database

Water moves through plants under tension and in a thermodynamically metastable state, leaving the non-living vessels that transport this water vulnerable to blockage by gas embolisms. Failure to re-establish flow in embolized vessels can lead to systemic loss of hydraulic conductivity and ultimately...

Syndromes of the global water crisis - exploring the emergent dynamics through socio-hydrological modeling

NASA Astrophysics Data System (ADS)

Kuil, Linda; Levy, Morgan; Pavao-Zuckerman, Mitch; Penny, Gopal; Scott, Christopher; Srinivasan, Veena; Thompson, Sally; Troy, Tara

2014-05-01

There is a great variety of human water systems at the global scale due to the types and timing of water supply/availability, and the high diversity in water use, management, and abstraction methods. Importantly, this is largely driven by differences in welfare, social values, institutional frameworks, and cultural traditions of communities. The observed trend of a growing world population in combination with changing habits that generally increase our water consumption per capita implies that an increasing number of communities will face water scarcity. Over the years much research has been done in order to increase our understanding of human water systems and their associated water problems, using both top-down and bottom-up approaches. Despite these efforts, the challenge has remained to generalize findings beyond the areas of interests and to establish a common framework in order to compare and learn from different cases as a basis for finding solutions. In a recent analysis of multiple interdisciplinary subnational water resources case studies, it was shown that a suite of distinct resources utilization patterns leading to a water crisis can be identified, namely: 1) groundwater depletion, 2) ecological destruction, 3) drought-driven conflicts, 4) unmet subsistence needs, 5) resource capture by elite and 6) water reallocation to nature (Srinivasan et al., 2012). The effects of these syndromes on long-lasting human wellbeing can be grouped in the following outcomes: unsustainability, vulnerability, chronic scarcity and adaptation. The aim of this group collaboration is to build on this work through the development of a socio-hydrological model that is capable of reproducing the above syndromes and outcomes, ultimately giving insight in the different pathways leading to the syndromes. The resulting model will be distinct compared to existing model frameworks for two reasons. First of all, feedback loops between the hydrological, the environmental and the human agency components of the model are central to the model structure, thereby accounting for the co-evolutionary nature of human-water systems. Second, the model is designed to be general and integrative aimed at the simulation of emergent qualitative dynamics of the human-water system. The explicit inclusion of feedbacks and the aim of the model to capture the general dynamics as opposed to case-specific trajectories will allow us to deepen our fundamental understanding of the causal pathways leading to water crises across multiple locations. All authors contributed equally to this work. Srinivasan, V., Lambin, E.F., Gorelick, S.M., Thompson, B.H., Rozelle, S., 2012. The nature and causes of the global water crisis: Syndromes from a meta-analysis of coupled human-water studies. Water Resources Research 48(10), doi:10.1029/2011WR011087

Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces. II. Two-dimensional spectra.

PubMed

Roy, S; Gruenbaum, S M; Skinner, J L

2014-12-14

The structural stability and function of biomolecules is strongly influenced by the dynamics and hydrogen bonding of interfacial water. Understanding and characterizing the dynamics of these water molecules require a surface-sensitive technique such as two-dimensional vibrational sum-frequency generation (2DSFG) spectroscopy. We have combined theoretical 2DSFG calculations with molecular dynamics simulations in order to investigate the dynamics of water near different lipid and surfactant monolayer surfaces. We show that 2DSFG can distinguish the dynamics of interfacial water as a function of the lipid charge and headgroup chemistry. The dynamics of water is slow compared to the bulk near water-zwitterionic and water-anionic interfaces due to conformational constraints on interfacial water imposed by strong phosphate-water hydrogen bonding. The dynamics of water is somewhat faster near water-cationic lipid interfaces as no such constraint is present. Using hydrogen bonding and rotational correlation functions, we characterize the dynamics of water as a function of the distance from the interface between water and zwitterionic lipids. We find that there is a transition from bulk-like to interface-like dynamics approximately 7 Å away from a zwitterionic phosphatidylcholine monolayer surface.

A new conceptual framework for water and sediment connectivity

NASA Astrophysics Data System (ADS)

Keesstra, Saskia; Cerdà, Artemi; Parsons, Tony; Nunes, Joao Pedro; Saco, Patricia

2016-04-01

For many years scientists have tried to understand, describe and quantify sediment transport on multiple scales; from the geomorphological work triggered by a single thunderstorm to the geological time scale land scape evolution, and from particles and soil aggregates up to the continental scale. In the last two decades, a new concept called connectivity (Baartman et al., 2013; Bracken et al., 2013, 2015; Parsons et al., 2015) has been used by the scientific community to describe the connection between the different scales at which the sediment redistribution research along the watershed are being studied: pedon, slope tram, slope, watersheds, and basins. This concept is seen as a means to describe and quantify the results of processes influencing the transport of sediment on all these scales. Therefore the concept of connectivity and the way scales are used in the design of a measurement and monitoring scheme are interconnected (Cerdà et al., 2012), which shows that connectivity is not only a tool for process understanding, but also a tool to measure processes on multiple scales. This research aims to describe catchment system dynamics from a connectivity point of view. This conceptual framework can be helpful to look at catchment systems and synthesize which data are necessary to take into account when measuring or modelling water and sediment transfer in catchment systems, Identifying common patterns and generalities will help discover physical reasons for differences in responses and interaction between these processes. We describe a conceptual framework which is meant to bring a better understanding of the system dynamics of a catchment in terms of water and sediment transfer by breaking apart the system dynamics in stocks (the system state at a given moment) and flows (the system fluxes). Breaking apart the internal system dynamics that determine the behaviour of the catchment system is in our opinion a way to bring a better insight into the concepts of hydrological and sediment connectivity as described in previous research by Bracken et al (2013, 2015). By looking at the individual parts of the system, it becomes more manageable and less conceptual, which is important because we have to indicate where the research on connectivity should focus on. With this approach, processes and feedbacks in the catchment system can be pulled apart to study separately, making the system understandable and measureable, which will enable parameterization of models with actual measured data. The approach we took in describing water and sediment transfer is to first assess how they work in a system in dynamic equilibrium. After describing this, an assessment is made of how such dynamic equilibriums can be taken out of balance by an external push. Baartman, J.E.M., Masselink, R.H., Keesstra, S.D., Temme, A.J.A.M., 2013. Linking landscape morphological complexity and sediment connectivity. Earth Surface Processes and Landforms 38: 1457-1471. Bracken, L.J., Wainwright, J., Ali, G.A., Tetzlaff, D., Smith, M.W., Reaney, S.M., and Roy, A.G. 2013. Concepts of hydrological connectivity: research approaches, pathways and future agendas. Earth Science Reviews, 119, 17-34. Bracken, L.J., Turnbull, L, Wainwright, J. and Boogart, P. Submitted. Sediment Connectivity: A Framework for Understanding Sediment Transfer at Multiple Scales. Earth Surface Processes and Landforms. Cerdà, A., Brazier, R., Nearing, M., and de Vente, J. 2012. scales and erosion. Catena, 102, 1-2. doi:10.1016/j.catena.2011.09.006 Parsons A.J., Bracken L., Peoppl , R., Wainwright J., Keesstra, S.D., 2015. Editorial: Introduction to special issue on connectivity in water and sediment dynamics. In press in Earth Surface Processes and Landforms. DOI: 10.1002/esp.3714

Integrative monitoring of water storage variations at the landscape-scale with an iGrav superconducting gravimeter in a field enclosure

NASA Astrophysics Data System (ADS)

Guntner, A.; Reich, M.; Mikolaj, M.; Creutzfeldt, B.; Schroeder, S.; Wziontek, H.

2017-12-01

In spite of the fundamental role of the landscape water balance for the Earth's water and energy cycles, monitoring the water balance and related storage dynamics beyond the point scale is notoriously difficult due to the multitude of flow and storage processes and their spatial heterogeneity. We present the first outdoor deployment of an iGrav superconducting gravimeter (SG) in a minimized field enclosure on a wet-temperate grassland site for integrative monitoring of water storage changes. It is shown that the system performs similarly precise as SGs that have hitherto been deployed in observatory buildings, but with higher sensitivity to hydrological variations in the surroundings of the instrument. Gravity variations observed by the field setup are almost independent of the depth below the terrain surface where water storage changes occur, and thus the field SG system directly observes the total water storage change in an integrative way. We provide a framework to single out the water balance components actual evapotranspiration and lateral subsurface discharge from the gravity time series on annual to daily time scales. With about 99% and 85% of the gravity signal originating within a radius of 4000 and 200 meter around the instrument, respectively, the setup paves the road towards gravimetry as a continuous hydrological field monitoring technique for water storage dynamics at the landscape scale.

A Comparative Study of [CaEDTA](2-) and [MgEDTA](2-): Structural and Dynamical Insights from Quantum Mechanical Charge Field Molecular Dynamics.

PubMed

Tirler, Andreas O; Hofer, Thomas S

2015-07-09

Structure and dynamics of [MgEDTA](2-) and [CaEDTA](2-) complexes in aqueous solution have been investigated via quantum mechanical/molecular mechanical (QM/MM) simulations. While for the first a 6-fold octahedral complex has been observed, the presence of an additional coordinating water ligand has been observed in the latter case. Because of rapidly exchanging water molecules, this 7-fold coordination complex was found to form pentagonal bipyramidal as well as capped trigonal prismatic configurations along the simulation interchanging on the picosecond time scale. Also in the case of [MgEDTA](2-) a trigonal prismatic configuration has been observed for a very short time period of approximately 1 ps. This work reports for the first time the presence of trigonal prismatic structures observed in the coordination sphere of [MgEDTA](2-) and [CaEDTA](2-) complexes in aqueous solution. In addition to the detailed characterization of structure and dynamics of the systems, the prediction of the associated infrared spectra indicates that the ion-water vibrational mode found at approximately 250 cm(-1) provides a distinctive measure to experimentally detect the presence of the coordinating water molecule via low-frequency IR setups.

Tsunamis and splay fault dynamics

USGS Publications Warehouse

Wendt, J.; Oglesby, D.D.; Geist, E.L.

2009-01-01

The geometry of a fault system can have significant effects on tsunami generation, but most tsunami models to date have not investigated the dynamic processes that determine which path rupture will take in a complex fault system. To gain insight into this problem, we use the 3D finite element method to model the dynamics of a plate boundary/splay fault system. We use the resulting ground deformation as a time-dependent boundary condition for a 2D shallow-water hydrodynamic tsunami calculation. We find that if me stress distribution is homogeneous, rupture remains on the plate boundary thrust. When a barrier is introduced along the strike of the plate boundary thrust, rupture propagates to the splay faults, and produces a significantly larger tsunami man in the homogeneous case. The results have implications for the dynamics of megathrust earthquakes, and also suggest mat dynamic earthquake modeling may be a useful tool in tsunami researcn. Copyright 2009 by the American Geophysical Union.

Space-Air Co-Observation in Watershed Management: the Establishment of System

NASA Astrophysics Data System (ADS)

Zhong, L.; Yu, J.; Tang, X.; Pan, S.

2018-05-01

To realize real-time, detailed, and standardized watershed monitoring and management, a dynamic monitoring system is proposed, at all levels (space, air, and ground), by comprehensively utilizing advanced satellite and low-altitude unmanned aerial vehicle (UAV) technologies The system can be used to monitor and manage all kinds of sensitive water targets. This study takes water administration enforcement as an example for proving it feasibility by selecting typical study areas. This study shows that the proposed system is a promising information acquisition means, contributing to the development of watershed management.

Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.

PubMed

Jorgensen, William L; Tirado-Rives, Julian

2005-05-10

An overview is provided on the development and status of potential energy functions that are used in atomic-level statistical mechanics and molecular dynamics simulations of water and of organic and biomolecular systems. Some topics that are considered are the form of force fields, their parameterization and performance, simulations of organic liquids, computation of free energies of hydration, universal extension for organic molecules, and choice of atomic charges. The discussion of water models covers some history, performance issues, and special topics such as nuclear quantum effects.

Effect exerted by a radio wave electromagnetic field on the rheological properties of water and portland-cement systems

NASA Astrophysics Data System (ADS)

Azharonok, V. V.; Belous, N. Kh.; Rodtsevich, S. P.; Koshevar, V. D.; Shkadretsova, V. G.; Goncharik, S. V.; Chubrik, N. I.; Orlovich, A. I.

2013-09-01

We have studied the effect of the regimes of high-frequency (radio wave) electromagnetic treatment of gauging water on the process of structurization and on the technological characteristics of portland-cement systems. It has been established that the radio wave electromagnetic activation of water leads to a reduction in its surface tension, dynamic viscosity, and shear stress, as well as intensifies the formation of coagulation structures in a portlandcement slurry and aids in increasing the mobility of cement-sand mixtures.

Dynamic modeling of the Ganga river system: impacts of future climate and socio-economic change on flows and nitrogen fluxes in India and Bangladesh.

PubMed

Whitehead, P G; Sarkar, S; Jin, L; Futter, M N; Caesar, J; Barbour, E; Butterfield, D; Sinha, R; Nicholls, R; Hutton, C; Leckie, H D

2015-06-01

This study investigates the potential impacts of future climate and socio-economic change on the flow and nitrogen fluxes of the Ganga river system. This is the first basin scale water quality study for the Ganga considering climate change at 25 km resolution together with socio-economic scenarios. The revised dynamic, process-based INCA model was used to simulate hydrology and water quality within the complex multi-branched river basins. All climate realizations utilized in the study predict increases in temperature and rainfall by the 2050s with significant increase by the 2090s. These changes generate associated increases in monsoon flows and increased availability of water for groundwater recharge and irrigation, but also more frequent flooding. Decreased concentrations of nitrate and ammonia are expected due to increased dilution. Different future socio-economic scenarios were found to have a significant impact on water quality at the downstream end of the Ganga. A less sustainable future resulted in a deterioration of water quality due to the pressures from higher population growth, land use change, increased sewage treatment discharges, enhanced atmospheric nitrogen deposition, and water abstraction. However, water quality was found to improve under a more sustainable strategy as envisaged in the Ganga clean-up plan.

Responses of Cloud Type Distributions to the Large-Scale Dynamical Circulation: Water Budget-Related Dynamical Phase Space and Dynamical Regimes

NASA Technical Reports Server (NTRS)

Wong, Sun; Del Genio, Anthony; Wang, Tao; Kahn, Brian; Fetzer, Eric J.; L'Ecuyer, Tristan S.

2015-01-01

Goals: Water budget-related dynamical phase space; Connect large-scale dynamical conditions to atmospheric water budget (including precipitation); Connect atmospheric water budget to cloud type distributions.

Regional water coefficients for U.S. industrial sectors

DOE PAGES

Boero, Riccardo; Pasqualini, Donatella

2017-09-14

Designing policies for water systems management requires the capability to assess the economic impacts of water availability and to effectively couple water withdrawals by human activities with natural hydrologic dynamics. At the core of any scientific approach to these issues there is the estimation of water withdrawals by industrial sectors in the form of water coefficients, which are measurements of the quantity of water withdrawn per dollar of GDP or output. Here, we focus on the contiguous United States and on the estimation of water coefficients for regional scale analyses. We first compare an established methodology for the estimation ofmore » national water coefficients with a parametric one we propose. Second, we introduce a method to estimate water coefficients at the level of ecological regions and we discuss how they reduce possible biases in regional analyses of water systems. Finally, we discuss advantages and limits of regional water coefficients.« less

Regional water coefficients for U.S. industrial sectors

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

Boero, Riccardo; Pasqualini, Donatella

Designing policies for water systems management requires the capability to assess the economic impacts of water availability and to effectively couple water withdrawals by human activities with natural hydrologic dynamics. At the core of any scientific approach to these issues there is the estimation of water withdrawals by industrial sectors in the form of water coefficients, which are measurements of the quantity of water withdrawn per dollar of GDP or output. Here, we focus on the contiguous United States and on the estimation of water coefficients for regional scale analyses. We first compare an established methodology for the estimation ofmore » national water coefficients with a parametric one we propose. Second, we introduce a method to estimate water coefficients at the level of ecological regions and we discuss how they reduce possible biases in regional analyses of water systems. Finally, we discuss advantages and limits of regional water coefficients.« less

Assessing time-integrated dissolved concentrations and predicting toxicity of metals during diel cycling in streams

USGS Publications Warehouse

Balistrieri, Laurie S.; Nimick, David A.; Mebane, Christopher A.

2012-01-01

Evaluating water quality and the health of aquatic organisms is challenging in systems with systematic diel (24 hour) or less predictable runoff-induced changes in water composition. To advance our understanding of how to evaluate environmental health in these dynamic systems, field studies of diel cycling were conducted in two streams (Silver Bow Creek and High Ore Creek) affected by historical mining activities in southwestern Montana. A combination of sampling and modeling tools were used to assess the toxicity of metals in these systems. Diffusive Gradients in Thin Films (DGT) samplers were deployed at multiple time intervals during diel sampling to confirm that DGT integrates time-varying concentrations of dissolved metals. Thermodynamic speciation calculations using site specific water compositions, including time-integrated dissolved metal concentrations determined from DGT, and a competitive, multiple-metal biotic ligand model incorporated into the Windemere Humic Aqueous Model Version 6.0 (WHAM VI) were used to determine the chemical speciation of dissolved metals and biotic ligands. The model results were combined with previously collected toxicity data on cutthroat trout to derive a relationship that predicts the relative survivability of these fish at a given site. This integrative approach may prove useful for assessing water quality and toxicity of metals to aquatic organisms in dynamic systems and evaluating whether potential changes in environmental health of aquatic systems are due to anthropogenic activities or natural variability.

A new dynamic method for the rapid determination of the biodegradable dissolved organic carbon in drinking water.

PubMed

Ribas, F; Frias, J; Lucena, F

1991-10-01

A new method for the determination of biodegradable dissolved organic carbon (BDOC), which may be useful to the water industry, is proposed. It is a dynamic method that measures the BDOC of circulating water continuously pumped across a biofilm attached to a special support that fills a system of two glass columns. The BDOC value corresponds to the difference in DOC between inlet and outlet water samples. The sampling may be intermittent or continuous, but the process is continuous. The biofilms give good performances over periods of at least 1 year. The analytical results are not significantly different from those of other bioassays based on the use of indigenous bacteria and the total duration of analysis is between 2 and 3 h.

Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser.

PubMed

Beyerlein, Kenneth R; Jönsson, H Olof; Alonso-Mori, Roberto; Aquila, Andrew; Bajt, Saša; Barty, Anton; Bean, Richard; Koglin, Jason E; Messerschmidt, Marc; Ragazzon, Davide; Sokaras, Dimosthenis; Williams, Garth J; Hau-Riege, Stefan; Boutet, Sébastien; Chapman, Henry N; Tîmneanu, Nicuşor; Caleman, Carl

2018-05-29

The bright ultrafast pulses of X-ray Free-Electron Lasers allow investigation into the structure of matter under extreme conditions. We have used single pulses to ionize and probe water as it undergoes a phase transition from liquid to plasma. We report changes in the structure of liquid water on a femtosecond time scale when irradiated by single 6.86 keV X-ray pulses of more than 10 6 J/cm 2 These observations are supported by simulations based on molecular dynamics and plasma dynamics of a water system that is rapidly ionized and driven out of equilibrium. This exotic ionic and disordered state with the density of a liquid is suggested to be structurally different from a neutral thermally disordered state.

Thermodynamics and kinetics of Na+/K+-formate ion pairs association in polarizable water: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Nguyen, Phuong T. M.; Nguyen, Van T.; Annapureddy, Harsha V. R.; Dang, Liem X.; Do, D. D.

2012-12-01

To enhance our understanding of ion specific activity in biological systems, the potential of mean force approach was utilized to study solvent effects on the interactions between two alkali cations (Na+ and K+) with a formate anion in water. A very complex free energy landscape was observed, much more so than alkali-halide ion pairs. Furthermore, a stronger binding between the Na+-formate pair was found in comparison to the K+-formate pair in water, which is in agreement with experimental and theoretical studies [1-4]. The kinetics of ion-pair inter-conversions was studied using the transition rate theory, along with a number of theoretical approaches such as the Kramers and Grote-Hynes theories. These kinetic results were used to predict solvent effects on dynamical features of ion-pair association, in which we have found that the dynamics of K+-formate pairs is faster than Na+-formate pairs.

Cavitation propagation in water under tension

NASA Astrophysics Data System (ADS)

Noblin, Xavier; Yip Cheung Sang, Yann; Pellegrin, Mathieu; Materials and Complex Fluids Team

2012-11-01

Cavitation appears when pressure decreases below vapor pressure, generating vapor bubbles. It can be obtain in dynamical ways (acoustic, hydraulic) but also in quasi-static conditions. This later case is often observed in nature, in trees, or during the ejection of ferns spores. We study the cavitation bubbles nucleation dynamics and its propagation in a confined microfabricated media. This later is an ordered array of microcavities made in hydrogel filled with water. When the system is put into dry air, it dehydrates, water leaves the cavities and tension (negative pressure) builds in the cavities. This can be sustained up to a critical pressure (of order -20 MPa), then cavitation bubbles appear. We follow the dynamics using ultra high speed imaging. Events with several bubbles cavitating in a few microseconds could be observed along neighboring cells, showing a propagation phenomenon that we discuss. ANR CAVISOFT 2010-JCJC-0407 01.

Nano-confined water in the interlayers of hydrocalumite: Reorientational dynamics probed by neutron spectroscopy and molecular dynamics computer simulations

NASA Astrophysics Data System (ADS)

Kalinichev, A. G.; Faraone, A.; Udovic, T.; Kolesnikov, A. I.; de Souza, N. R.; Reinholdt, M. X.; Kirkpatrick, R.

2008-12-01

Layered double hydroxides (LDHs, anionic clays) represent excellent model systems for detailed molecular- level studies of the structure, dynamics, and energetics of nano-confined water in mineral interlayers and nano-pores, because LDH interlayers can have a well-defined structures and contain H2O molecules and a wide variety of anions in structurally well-defined positions and coordinations. [Ca2Al(OH)6]Cl·2H2O, also known as hydrocalumite or Friedel's salt, has a well- ordered Ca,Al distribution in the hydroxide layer and a very high degree of H2O,Cl ordering in the interlayer. It is also one of the only LDH phase for which a single crystal structure refinement is available. Thus, it is currently the best model compound for understanding the structure and dynamical behavior of interlayer and surface species in other, less-ordered, LDHs. We investigated the structural and dynamic behavior of water in the interlayers of hydrocalumite using inelastic (INS) and quasielastic (QENS) neutron scattering and molecular dynamics computer simulations. The comperehensive neutron scattering studies were performed for one fully hydrated and one dehydrated sample of hydrocalumite using several complementary instruments (HFBS, DCS and FANS at NCNR; HRMECS and QENS at IPNS) at temperatures above and below the previously discovered order-disorder interlayer phase transition. Together the experimental and molecular modeling results capture the important details of the dynamics of nano-confined water and the effects of the orientational ordering of H2O molecules above and below the phase transition. They provide otherwise unobtainable experimental information about the transformation of H2O librational and diffusional modes across the order-disorder phase transition and significantly add to our current understanding of the structure and dynamics of water in LDH phases based on the earlier NMR, IR, X-ray, and calorimetric measurements. The approach can now be extended to probe the dynamics of nano-confined and interfacial water in more disordered phases (LDH, clays, cement, etc.), for which much less initial structural information is available.

Modeling U.S. water resources under climate change

NASA Astrophysics Data System (ADS)

Blanc, Elodie; Strzepek, Kenneth; Schlosser, Adam; Jacoby, Henry; Gueneau, Arthur; Fant, Charles; Rausch, Sebastian; Reilly, John

2014-04-01

Water is at the center of a complex and dynamic system involving climatic, biological, hydrological, physical, and human interactions. We demonstrate a new modeling system that integrates climatic and hydrological determinants of water supply with economic and biological drivers of sectoral and regional water requirement while taking into account constraints of engineered water storage and transport systems. This modeling system is an extension of the Massachusetts Institute of Technology (MIT) Integrated Global System Model framework and is unique in its consistent treatment of factors affecting water resources and water requirements. Irrigation demand, for example, is driven by the same climatic conditions that drive evapotranspiration in natural systems and runoff, and future scenarios of water demand for power plant cooling are consistent with energy scenarios driving climate change. To illustrate the modeling system we select "wet" and "dry" patterns of precipitation for the United States from general circulation models used in the Climate Model Intercomparison Project (CMIP3). Results suggest that population and economic growth alone would increase water stress in the United States through mid-century. Climate change generally increases water stress with the largest increases in the Southwest. By identifying areas of potential stress in the absence of specific adaptation responses, the modeling system can help direct attention to water planning that might then limit use or add storage in potentially stressed regions, while illustrating how avoiding climate change through mitigation could change likely outcomes.

Dynamics of particulate organic matter composition in coastal systems: Forcing of spatio-temporal variability at multi-systems scale

NASA Astrophysics Data System (ADS)

Liénart, Camilla; Savoye, Nicolas; David, Valérie; Ramond, Pierre; Rodriguez Tress, Paco; Hanquiez, Vincent; Marieu, Vincent; Aubert, Fabien; Aubin, Sébastien; Bichon, Sabrina; Boinet, Christophe; Bourasseau, Line; Bozec, Yann; Bréret, Martine; Breton, Elsa; Caparros, Jocelyne; Cariou, Thierry; Claquin, Pascal; Conan, Pascal; Corre, Anne-Marie; Costes, Laurence; Crouvoisier, Muriel; Del Amo, Yolanda; Derriennic, Hervé; Dindinaud, François; Duran, Robert; Durozier, Maïa; Devesa, Jérémy; Ferreira, Sophie; Feunteun, Eric; Garcia, Nicole; Geslin, Sandrine; Grossteffan, Emilie; Gueux, Aurore; Guillaudeau, Julien; Guillou, Gaël; Jolly, Orianne; Lachaussée, Nicolas; Lafont, Michel; Lagadec, Véronique; Lamoureux, Jézabel; Lauga, Béatrice; Lebreton, Benoît; Lecuyer, Eric; Lehodey, Jean-Paul; Leroux, Cédric; L'Helguen, Stéphane; Macé, Eric; Maria, Eric; Mousseau, Laure; Nowaczyk, Antoine; Pineau, Philippe; Petit, Franck; Pujo-Pay, Mireille; Raimbault, Patrick; Rimmelin-Maury, Peggy; Rouaud, Vanessa; Sauriau, Pierre-Guy; Sultan, Emmanuelle; Susperregui, Nicolas

2018-03-01

In costal systems, particulate organic matter (POM) results from a multiplicity of sources having their respective dynamics in terms of production, decomposition, transport and burial. The POM pool experiences thus considerable spatial and temporal variability. In order to better understand this variability, the present study employs statistical multivariate analyses to investigate links between POM composition and environmental forcings for a panel of twelve coastal systems distributed along the three maritime regions of France and monitored weekly to monthly for 1 to 8 years. At multi-system scale, two main gradients of POC composition have been identified: a 'Continent-Ocean' gradient associated with hydrodynamics, sedimentary dynamics and depth of the water column, and a gradient of trophic status related to nutrient availability. At local scale, seasonality of POC composition appears to be station-specific but still related to part of the above-mentioned forcings. A typology of systems was established by coupling spatial and temporal variability of POC composition. Four groups were highlighted: (1) the estuarine stations where POC composition is dominated by terrestrial POM and driven by hydrodynamics and sedimentary processes, (2) the oligotrophic systems, characterized by the contribution of diazotrophs due to low nutrient availability, and the marine meso/eutroph systems whose POC composition is (3) either deeply dominated by phytoplankton or (4) dominated by phytoplankton but where the contribution of continental and benthic POC is not negligible and is driven by hydrodynamics, sedimentary processes and the height of the water column. Finally, the present study provides several insights into the different forcings to POM composition and dynamics in temperate coastal systems at local and multi-system scales. This work also presents a methodological approach that establishes statistical links between forcings and POM composition, helping to gain more objectively insight of forcings.

On the origin of the electrostatic potential difference at a liquid-vacuum interface.

PubMed

Harder, Edward; Roux, Benoît

2008-12-21

The microscopic origin of the interface potential calculated from computer simulations is elucidated by considering a simple model of molecules near an interface. The model posits that molecules are isotropically oriented and their charge density is Gaussian distributed. Molecules that have a charge density that is more negative toward their interior tend to give rise to a negative interface potential relative to the gaseous phase, while charge densities more positive toward their interior give rise to a positive interface potential. The interface potential for the model is compared to the interface potential computed from molecular dynamics simulations of the nonpolar vacuum-methane system and the polar vacuum-water interface system. The computed vacuum-methane interface potential from a molecular dynamics simulation (-220 mV) is captured with quantitative precision by the model. For the vacuum-water interface system, the model predicts a potential of -400 mV compared to -510 mV, calculated from a molecular dynamics simulation. The physical implications of this isotropic contribution to the interface potential is examined using the example of ion solvation in liquid methane.

Interactions in the aqueous phase and adsorption at the air-water interface of caseinoglycomacropeptide (GMP) and beta-lactoglobulin mixed systems.

PubMed

Martinez, María J; Sánchez, Cecilio Carrera; Patino, Juan M Rodríguez; Pilosof, Ana M R

2009-01-01

The aim of this work was to study the interactions and adsorption of caseinoglycomacropeptide (GMP) and GMP:beta-lactoglobulin (beta-lg) mixed system in the aqueous phase and at the air-water interface. The existence of associative interactions between GMP and beta-lg in the aqueous phase was investigated by dynamic light scattering, differential scanning calorimetry (DSC), fluorometry and native PAGE-electrophoresis. The surface pressure isotherm and the static and dynamic surface pressure were determined by tensiometry and surface dilatational properties. The results showed that GMP presented higher surface activity than beta-lg at a concentration of 4%wt but beta-lg showed higher film forming ability. In the mixed systems beta-lg dominated the static and dynamic surface pressure and the rheological properties of interfacial films suggesting that beta-lg hinders GMP adsorption because, in simple competition, GMP should dominate because of its higher surface activity. The surface predominance of beta-lg can be attributed to binding of GMP to beta-lg in the aqueous phase that prevents GMP adsorption on its own.

Effects of dispersal on total biomass in a patchy, heterogeneous system: analysis and experiment.

USGS Publications Warehouse

Zhang, Bo; Liu, Xin; DeAngelis, Donald L.; Ni, Wei-Ming; Wang, G Geoff

2015-01-01

An intriguing recent result from mathematics is that a population diffusing at an intermediate rate in an environment in which resources vary spatially will reach a higher total equilibrium biomass than the population in an environment in which the same total resources are distributed homogeneously. We extended the current mathematical theory to apply to logistic growth and also showed that the result applies to patchy systems with dispersal among patches, both for continuous and discrete time. This allowed us to make specific predictions, through simulations, concerning the biomass dynamics, which were verified by a laboratory experiment. The experiment was a study of biomass growth of duckweed (Lemna minor Linn.), where the resources (nutrients added to water) were distributed homogeneously among a discrete series of water-filled containers in one treatment, and distributed heterogeneously in another treatment. The experimental results showed that total biomass peaked at an intermediate, relatively low, diffusion rate, higher than the total carrying capacity of the system and agreeing with the simulation model. The implications of the experiment to dynamics of source, sink, and pseudo-sink dynamics are discussed.

Real-time estimation of TP load in a Mississippi Delta Stream using a dynamic data driven application system

Treesearch

Ying Ouyang; Theodor D. Leininger; Jeff Hatten

2013-01-01

Elevated phosphorus (P) in surface waters can cause eutrophication of aquatic ecosystems and can impair water for drinking, industry, agriculture, and recreation. Currently, no effort has been devoted to estimating real-time variation and load of total P (TP) in surface waters due to the lack of suitable and/or cost-effective wireless sensors. However, when considering...

The delivery of water by impacts from planetary accretion to present

PubMed Central

2018-01-01

Dynamical models and observational evidence indicate that water-rich asteroids and comets deliver water to objects throughout the solar system, but the mechanisms by which this water is captured have been unclear. New experiments reveal that impact melts and breccias capture up to 30% of the water carried by carbonaceous chondrite–like projectiles under impact conditions typical of the main asteroid belt impact and the early phases of planet formation. This impactor-derived water resides in two distinct reservoirs: in impact melts and projectile survivors. Impact melt hosts the bulk of the delivered water. Entrapment of water within impact glasses and melt-bearing breccias is therefore a plausible source of hydration features associated with craters on the Moon and elsewhere in the solar system and likely contributed to the early accretion of water during planet formation. PMID:29707636