Water adsorption on amorphous silica surfaces: a Car-Parrinello simulation study

International Nuclear Information System (INIS)

Mischler, Claus; Horbach, Juergen; Kob, Walter; Binder, Kurt

2005-01-01

A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD, SiO 2 configurations with a free surface are generated which are then used as starting configurations for the CPMD. We study the reaction of a water molecule with a two-membered ring at the temperature T = 300 K. We show that the result of this reaction is the formation of two silanol groups on the surface. The activation energy of the reaction is estimated and it is shown that the reaction is exothermic

Water Quality Analysis Simulation

Data.gov (United States)

U.S. Environmental Protection Agency — The Water Quality analysis simulation Program, an enhancement of the original WASP. This model helps users interpret and predict water quality responses to natural...

Water simulation of sodium reactors

International Nuclear Information System (INIS)

Grewal, S.S.; Gluekler, E.L.

1981-01-01

The thermal hydraulic simulation of a large sodium reactor by a scaled water model is examined. The Richardson Number, friction coefficient and the Peclet Number can be closely matched with the water system at full power and the similarity is retained for buoyancy driven flows. The simulation of thermal-hydraulic conditions in a reactor vessel provided by a scaled water experiment is better than that by a scaled sodium test. Results from a correctly scaled water test can be tentatively extrapolated to a full size sodium system

Formulation and make-up of simulated cement modified water

International Nuclear Information System (INIS)

Gdowski, G.

1997-01-01

This procedure describes the formulation and make-up of Simulated Cement-Modified Waters (SCMW), which are aqueous solutions to be used for Activity E-20-50 Long-Term Corrosion Studies. These solutions simulate the changes to representative Yucca Mountain water chemistry because of prolonged contact with aged cement. The representative water was chosen as J-13 well water [Harrar, 1990]. J-13 well water is obtained from ground water that is in contact with the Topopah Spring tuff, which is the repository horizon rock

Water Quality Analysis Simulation

Science.gov (United States)

The Water Quality analysis simulation Program, an enhancement of the original WASP. This model helps users interpret and predict water quality responses to natural phenomena and man-made pollution for variious pollution management decisions.

Corrosion Inhibition Study of Al-Cu-Ni Alloy in Simulated Sea-Water ...

African Journals Online (AJOL)

A study on the inhibition of Al-Cu-Ni alloy in simulated sea-water environment was investigated using Sodium Chromate as inhibitor. The inhibitor concentration was varied as control, 0.25, 0.5, 1.0, 1.5 and 2.0 Molar. Al-Cu-Ni alloy was sand cast into cylindrical bars of 20 mm x 300 mm dimension. The corrosion of the ...

Molecular Dynamics Simulations of Water Droplets On Hydrophilic Silica Surfaces

DEFF Research Database (Denmark)

Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard L.

2009-01-01

and DNA microarrays technologies.Although extensive experimental, theoretical and computational work has been devoted to study the nature of the interaction between silica and water, at the molecular level a complete understanding of silica-water systems has not been reached. Contact angle computations...... dynamics (MD) simulations of a hydrophilic air-water-silica system using the MD package FASTTUBE. We employ quantum chemistry calculation to obtain air-silica interaction parameters for the simulations. Our simulations are based in the following force fields: i) The silica-silica interaction is based...... of water droplets on silica surfaces offers a useful fundamental and quantitative measurement in order to study chemical and physical properties of water-silica systems. For hydrophobic systems the static and dynamic properties of the fluid-solid interface are influenced by the presence of air. Hence...

Simulation models: a current indispensable tool in studies of the continuous water-soil-plant - atmosphere

International Nuclear Information System (INIS)

Lopez Seijas, Teresa; Gonzalez, Felicita; Cid, G.; Osorio, Maria de los A.; Ruiz, Maria Elena

2008-01-01

Full text: This work assesses the current use of simulation models as a tool useful and indispensable for the advancement in the research and study of the processes related to the continuous water-soil - plant-atmosphere. In recent years they have reported in the literature many jobs where these modeling tools are used as a support to the decision-making process of companies or organizations in the agricultural sphere and in Special for the design of optimal management of irrigation and fertilization strategies of the crops. Summarizes some of the latest applications reported with respect to the use of water transfers and solutes, such simulation models mainly to nitrate leaching and groundwater contamination problems. On the other hand also summarizes important applications of simulation models of growth of cultivation for the prediction of effects on the performance of different conditions of water stress, and finally some other applications on the management of the different irrigation technologies as kingpins, superfiail irrigation and drip irrigation. Refer also the main work carried out in Cuba. (author)

Boiling water reactor simulator. Workshop material

International Nuclear Information System (INIS)

2003-01-01

The International Atomic Energy Agency (IAEA) has established an activity in nuclear reactor simulation computer programs to assist its Member States in education. The objective is to provide, for a variety of advanced reactor types, insight and practice in their operational characteristics and their response to perturbations and accident situations. To achieve this, the IAEA arranges for the development and distribution of simulation programs and workshop material and sponsors workshops. The workshops are in two parts: techniques and tools for reactor simulator development; and the use of reactor simulators in education. Workshop material for the first part is covered in the IAEA publication: Training Course Series No. 12, 'Reactor Simulator Development' (2001). Course material for workshops using a WWER- 1000 simulator from the Moscow Engineering and Physics Institute, Russian Federation is presented in the IAEA publication: Training Course Series No. 21 'WWER-1000 Reactor Simulator' (2002). Course material for workshops using a pressurized water reactor (PWR) simulator developed by Cassiopeia Technologies Incorporated, Canada, is presented in the IAEA publication: Training Course Series No. 22 'Pressurized Water Reactor Simulator' (2003). This report consists of course material for workshops using a boiling water reactor (BWR) simulator. Cassiopeia Technologies Incorporated, developed the simulator and prepared this report for the IAEA

Pressurized water reactor simulator. Workshop material

International Nuclear Information System (INIS)

2003-01-01

The International Atomic Energy Agency (IAEA) has established an activity in nuclear reactor simulation computer programs to assist its Member States in education. The objective is to provide, for a variety of advanced reactor types, insight and practice in their operational characteristics and their response to perturbations and accident situations. To achieve this, the IAEA arranges for the development and distribution of simulation programs and educational material and sponsors courses and workshops. The workshops are in two parts: techniques and tools for reactor simulator development; and the use of reactor simulators in education. Workshop material for the first part is covered in the IAEA Training Course Series No. 12, 'Reactor Simulator Development' (2001). Course material for workshops using a WWER- 1000 reactor department simulator from the Moscow Engineering and Physics Institute, the Russian Federation is presented in the IAEA Training Course Series No. 21 'WWER-1000 Reactor Simulator' (2002). Course material for workshops using a boiling water reactor simulator developed for the IAEA by Cassiopeia Technologies Incorporated of Canada (CTI) is presented in the IAEA publication: Training Course Series No.23 'Boiling Water Reactor Simulator' (2003). This report consists of course material for workshops using a pressurized water reactor simulator

Kinetic Theory and Simulation of Single-Channel Water Transport

Science.gov (United States)

Tajkhorshid, Emad; Zhu, Fangqiang; Schulten, Klaus

Water translocation between various compartments of a system is a fundamental process in biology of all living cells and in a wide variety of technological problems. The process is of interest in different fields of physiology, physical chemistry, and physics, and many scientists have tried to describe the process through physical models. Owing to advances in computer simulation of molecular processes at an atomic level, water transport has been studied in a variety of molecular systems ranging from biological water channels to artificial nanotubes. While simulations have successfully described various kinetic aspects of water transport, offering a simple, unified model to describe trans-channel translocation of water turned out to be a nontrivial task.

Simulation of Farmers’ Response to Irrigation Water Pricing and Rationing Policies (Case Study: Zabol City

Directory of Open Access Journals (Sweden)

abouzar parhizkari

2014-10-01

Full Text Available Considering that agricultural sector is the largest consumer of water, presenting integrated management for water resources and formulating effective policies to increase water productivity in this sector is essential. Therefore, using economic modeling , this study simulated the farmers’ responses to irrigation water pricing and rationing policies in Zabol city. To achieve the study purpose, the State Wide Agricultural Production Model and Positive Mathematical Programming were applied. The required data for the years 2010-2011 was collected by completing questionnaires and collecting data sets from the relevant agencies of Zabol city in personal attendance. The results showed that imposing irrigation water pricing and rationing policies in Zabol city leads to a reduction in the total cultivated area by 9/54 and 5/14 percent and a reduction in the water consumption by 6/23 and 7/01 percent, compared to the base year. Ultimately, irrigation water rationing policy, considering frugality of 18/9 million m3 of water, as the appropriate solution for the sustainability of water resources of Zabol city was proposed.

Simulation of Water Transport through a Lipid Membrane

NARCIS (Netherlands)

Marrink, Siewert-Jan; Berendsen, Herman J.C.

1994-01-01

To obtain insight in the process of water permeation through a lipid membrane, we performed molecular dynamics simulations on a phospholipid (DPPC)/water system with atomic detail. Since the actual process of permeation is too slow to be studied directly, we deduced the permeation rate indirectly

Three-Dimensional Simulations of Oblique Asteroid Impacts into Water

Science.gov (United States)

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

2016-12-01

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

Optimizing a Water Simulation based on Wavefront Parameter Optimization

OpenAIRE

Lundgren, Martin

2017-01-01

DICE, a Swedish game company, wanted a more realistic water simulation. Currently, most large scale water simulations used in games are based upon ocean simulation technology. These techniques falter when used in other scenarios, such as coastlines. In order to produce a more realistic simulation, a new one was created based upon the water simulation technique "Wavefront Parameter Interpolation". This technique involves a rather extensive preprocess that enables ocean simulations to have inte...

Numerical Simulation and Experimental Study of Deep Bed Corn Drying Based on Water Potential

Directory of Open Access Journals (Sweden)

Zhe Liu

2015-01-01

Full Text Available The concept and the model of water potential, which were widely used in agricultural field, have been proved to be beneficial in the application of vacuum drying model and have provided a new way to explore the grain drying model since being introduced to grain drying and storage fields. Aiming to overcome the shortcomings of traditional deep bed drying model, for instance, the application range of this method is narrow and such method does not apply to systems of which pressure would be an influential factor such as vacuum drying system in a way combining with water potential drying model. This study established a numerical simulation system of deep bed corn drying process which has been proved to be effective according to the results of numerical simulation and corresponding experimental investigation and has revealed that desorption and adsorption coexist in deep bed drying.

Pressure-induced transformations in glassy water: A computer simulation study using the TIP4P/2005 model

Science.gov (United States)

Wong, Jessina; Jahn, David A.; Giovambattista, Nicolas

2015-08-01

We study the pressure-induced transformations between low-density amorphous (LDA) and high-density amorphous (HDA) ice by performing out-of-equilibrium molecular dynamics (MD) simulations. We employ the TIP4P/2005 water model and show that this model reproduces qualitatively the LDA-HDA transformations observed experimentally. Specifically, the TIP4P/2005 model reproduces remarkably well the (i) structure (OO, OH, and HH radial distribution functions) and (ii) densities of LDA and HDA at P = 0.1 MPa and T = 80 K, as well as (iii) the qualitative behavior of ρ(P) during compression-induced LDA-to-HDA and decompression-induced HDA-to-LDA transformations. At the rates explored, the HDA-to-LDA transformation is less pronounced than in experiments. By studying the LDA-HDA transformations for a broad range of compression/decompression temperatures, we construct a "P-T phase diagram" for glassy water that is consistent with experiments and remarkably similar to that reported previously for ST2 water. This phase diagram is not inconsistent with the possibility of TIP4P/2005 water exhibiting a liquid-liquid phase transition at low temperatures. A comparison with previous MD simulation studies of SPC/E and ST2 water as well as experiments indicates that, overall, the TIP4P/2005 model performs better than the SPC/E and ST2 models. The effects of cooling and compression rates as well as aging on our MD simulations results are also discussed. The MD results are qualitatively robust under variations of cooling/compression rates (accessible in simulations) and are not affected by aging the hyperquenched glass for at least 1 μs. A byproduct of this work is the calculation of TIP4P/2005 water's diffusion coefficient D(T) at P = 0.1 MPa. It is found that, for T ≥ 210 K, D(T) ≈ (T - TMCT)-γ as predicted by mode coupling theory and in agreement with experiments. For TIP4P/2005 water, TMCT = 209 K and γ = 2.14, very close to the corresponding experimental values TMCT = 221 K

Mass imbalances in EPANET water-quality simulations

Science.gov (United States)

Davis, Michael J.; Janke, Robert; Taxon, Thomas N.

2018-04-01

EPANET is widely employed to simulate water quality in water distribution systems. However, in general, the time-driven simulation approach used to determine concentrations of water-quality constituents provides accurate results only for short water-quality time steps. Overly long time steps can yield errors in concentration estimates and can result in situations in which constituent mass is not conserved. The use of a time step that is sufficiently short to avoid these problems may not always be feasible. The absence of EPANET errors or warnings does not ensure conservation of mass. This paper provides examples illustrating mass imbalances and explains how such imbalances can occur because of fundamental limitations in the water-quality routing algorithm used in EPANET. In general, these limitations cannot be overcome by the use of improved water-quality modeling practices. This paper also presents a preliminary event-driven approach that conserves mass with a water-quality time step that is as long as the hydraulic time step. Results obtained using the current approach converge, or tend to converge, toward those obtained using the preliminary event-driven approach as the water-quality time step decreases. Improving the water-quality routing algorithm used in EPANET could eliminate mass imbalances and related errors in estimated concentrations. The results presented in this paper should be of value to those who perform water-quality simulations using EPANET or use the results of such simulations, including utility managers and engineers.

Water Quality Analysis Simulation Program (WASP)

Science.gov (United States)

The Water Quality Analysis Simulation Program (WASP) model helps users interpret and predict water quality responses to natural phenomena and manmade pollution for various pollution management decisions.

Conceptual model for simulating the water cycle of the Copenhagen area, Denmark

DEFF Research Database (Denmark)

Jeppesen, Jan; Christensen, Steen; Ladekarl, Ulla Lyngs

2008-01-01

A complete water cycle model has been constructed for the Copenhagen area (966 km2) in order to study the development of the water cycle during the period 1850-2003. The urban water cycle is quantified in terms of root zone water balance, water supply, waste water, storm water, groundwater flow......, and the interactions between these systems. The water cycle is simulated by combining a root-zone model, a grid distribution tool, and a modified Modflow-2000 model using existing flow packages and a new sewer package that simulates the interactions between ground water and sewers (or rain drains). Long time series...... cycle. It is also the hope that the model will provide a better and more complete overview of the consequences of different water management scenarios. The model concept and selected simulation results is presented....

A water market simulator considering pair-wise trades between agents

Science.gov (United States)

Huskova, I.; Erfani, T.; Harou, J. J.

2012-04-01

In many basins in England no further water abstraction licences are available. Trading water between water rights holders has been recognized as a potentially effective and economically efficient strategy to mitigate increasing scarcity. A screening tool that could assess the potential for trade through realistic simulation of individual water rights holders would help assess the solution's potential contribution to local water management. We propose an optimisation-driven water market simulator that predicts pair-wise trade in a catchment and represents its interaction with natural hydrology and engineered infrastructure. A model is used to emulate licence-holders' willingness to engage in short-term trade transactions. In their simplest form agents are represented using an economic benefit function. The working hypothesis is that trading behaviour can be partially predicted based on differences in marginal values of water over space and time and estimates of transaction costs on pair-wise trades. We discuss the further possibility of embedding rules, norms and preferences of the different water user sectors to more realistically represent the behaviours, motives and constraints of individual licence holders. The potential benefits and limitations of such a social simulation (agent-based) approach is contrasted with our simulator where agents are driven by economic optimization. A case study based on the Dove River Basin (UK) demonstrates model inputs and outputs. The ability of the model to suggest impacts of water rights policy reforms on trading is discussed.

Water vapor permeabilities through polymers: diffusivities from experiments and simulations

International Nuclear Information System (INIS)

Seethamraju, Sindhu; Ramamurthy, Praveen Chandrashekarapura; Madras, Giridhar

2014-01-01

This study experimentally determines water vapor permeabilities, which are subsequently correlated with the diffusivities obtained from simulations. Molecular dynamics (MD) simulations were used for determining the diffusion of water vapor in various polymeric systems such as polyethylene, polypropylene, poly (vinyl alcohol), poly (vinyl acetate), poly (vinyl butyral), poly (vinylidene chloride), poly (vinyl chloride) and poly (methyl methacrylate). Cavity ring down spectroscopy (CRDS) based methodology has been used to determine the water vapor transmission rates. These values were then used to calculate the diffusion coefficients for water vapor through these polymers. A comparative analysis is provided for diffusivities calculated from CRDS and MD based results by correlating the free volumes. (paper)

Ejection of solvated ions from electrosprayed methanol/water nanodroplets studied by molecular dynamics simulations.

Science.gov (United States)

Ahadi, Elias; Konermann, Lars

2011-06-22

The ejection of solvated small ions from nanometer-sized droplets plays a central role during electrospray ionization (ESI). Molecular dynamics (MD) simulations can provide insights into the nanodroplet behavior. Earlier MD studies have largely focused on aqueous systems, whereas most practical ESI applications involve the use of organic cosolvents. We conduct simulations on mixed water/methanol droplets that carry excess NH(4)(+) ions. Methanol is found to compromise the H-bonding network, resulting in greatly increased rates of ion ejection and solvent evaporation. Considerable differences in the water and methanol escape rates cause time-dependent changes in droplet composition. Segregation occurs at low methanol concentration, such that layered droplets with a methanol-enriched periphery are formed. This phenomenon will enhance the partitioning of analyte molecules, with possible implications for their ESI efficiencies. Solvated ions are ejected from the tip of surface protrusions. Solvent bridging prior to ion secession is more extensive for methanol/water droplets than for purely aqueous systems. The ejection of solvated NH(4)(+) is visualized as diffusion-mediated escape from a metastable basin. The process involves thermally activated crossing of a ~30 kJ mol(-1) free energy barrier, in close agreement with the predictions of the classical ion evaporation model.

Understanding water: Molecular dynamics simulations of solubilized and crystallized myoglobin

Energy Technology Data Exchange (ETDEWEB)

Wei Gu; Garcia, A.E.; Schoenborn, B.P. [Los Alamos National Laboratory, NM (United States)

1994-12-31

Molecular dynamics simulations were performed on CO myoglobin to evaluate the stability of the bound water molecules as determined in a neutron diffraction analysis. The myoglobin structure derived from the neutron analysis provided the starting coordinate set used in the simulations. The simulations show that only a few water molecules are tightly bound to protein atoms, while most solvent molecules are labile, breaking and reforming hydrogen bonds. Comparison between myoglobin in solution and in a single crystal highlighted some of the packing effects on the solvent structure and shows that water solvent plays an indispensable role in protein dynamics and structural stability. The described observations explain some of the differences in the experimental results of protein hydration as observed in NMR, neutron and X-ray diffraction studies.

Understanding water: Molecular dynamics simulations of solubilized and crystallized myoglobin

International Nuclear Information System (INIS)

Wei Gu; Garcia, A.E.; Schoenborn, B.P.

1994-01-01

Molecular dynamics simulations were performed on CO myoglobin to evaluate the stability of the bound water molecules as determined in a neutron diffraction analysis. The myoglobin structure derived from the neutron analysis provided the starting coordinate set used in the simulations. The simulations show that only a few water molecules are tightly bound to protein atoms, while most solvent molecules are labile, breaking and reforming hydrogen bonds. Comparison between myoglobin in solution and in a single crystal highlighted some of the packing effects on the solvent structure and shows that water solvent plays an indispensable role in protein dynamics and structural stability. The described observations explain some of the differences in the experimental results of protein hydration as observed in NMR, neutron and X-ray diffraction studies

Hybrid classical/quantum simulation for infrared spectroscopy of water

Science.gov (United States)

Maekawa, Yuki; Sasaoka, Kenji; Ube, Takuji; Ishiguro, Takashi; Yamamoto, Takahiro

2018-05-01

We have developed a hybrid classical/quantum simulation method to calculate the infrared (IR) spectrum of water. The proposed method achieves much higher accuracy than conventional classical molecular dynamics (MD) simulations at a much lower computational cost than ab initio MD simulations. The IR spectrum of water is obtained as an ensemble average of the eigenvalues of the dynamical matrix constructed by ab initio calculations, using the positions of oxygen atoms that constitute water molecules obtained from the classical MD simulation. The calculated IR spectrum is in excellent agreement with the experimental IR spectrum.

Pressurized water reactor simulator. Workshop material. 2. ed

International Nuclear Information System (INIS)

2005-01-01

The International Atomic Energy Agency (IAEA) has established an activity in nuclear reactor simulation computer programs to assist its Member States in education. The objective is to provide, for a variety of advanced reactor types, insight and practice in their operational characteristics and their response to perturbations and accident situations. To achieve this, the IAEA arranges for the development and distribution of simulation programs and educational material and sponsors courses and workshops. The workshops are in two parts: techniques and tools for reactor simulator development. And the use of reactor simulators in education. Workshop material for the first part is covered in the IAEA Training Course Series No. 12, 'Reactor Simulator Development' (2001). Course material for workshops using a WWER- 1000 reactor department simulator from the Moscow Engineering and Physics Institute, the Russian Federation is presented in the IAEA Training Course Series No. 21, 2nd edition, 'WWER-1000 Reactor Simulator' (2005). Course material for workshops using a boiling water reactor simulator developed for the IAEA by Cassiopeia Technologies Incorporated of Canada (CTI) is presented in the IAEA publication: Training Course Series No.23, 2nd edition, 'Boiling Water Reactor Simulator' (2005). This report consists of course material for workshops using a pressurized water reactor simulator

Quantify Water Extraction by TBP/Dodecane via Molecular Dynamics Simulations

International Nuclear Information System (INIS)

Khomami, Bamin; Cui, Shengting; De Almeida, Valmor F.

2013-01-01

The purpose of this project is to quantify the interfacial transport of water into the most prevalent nuclear reprocessing solvent extractant mixture, namely tri-butyl- phosphate (TBP) and dodecane, via massively parallel molecular dynamics simulations on the most powerful machines available for open research. Specifically, we will accomplish this objective by evolving the water/TBP/dodecane system up to 1 ms elapsed time, and validate the simulation results by direct comparison with experimentally measured water solubility in the organic phase. The significance of this effort is to demonstrate for the first time that the combination of emerging simulation tools and state-of-the-art supercomputers can provide quantitative information on par to experimental measurements for solvent extraction systems of relevance to the nuclear fuel cycle. Results: Initially, the isolated single component, and single phase systems were studied followed by the two-phase, multicomponent counterpart. Specifically, the systems we studied were: pure TBP; pure n-dodecane; TBP/n-dodecane mixture; and the complete extraction system: water-TBP/n-dodecane two phase system to gain deep insight into the water extraction process. We have completely achieved our goal of simulating the molecular extraction of water molecules into the TBP/n-dodecane mixture up to the saturation point, and obtained favorable comparison with experimental data. Many insights into fundamental molecular level processes and physics were obtained from the process. Most importantly, we found that the dipole moment of the extracting agent is crucially important in affecting the interface roughness and the extraction rate of water molecules into the organic phase. In addition, we have identified shortcomings in the existing OPLS-AA force field potential for long-chain alkanes. The significance of this force field is that it is supposed to be optimized for molecular liquid simulations. We found that it failed for dodecane and

Simulation of upward flux from shallow water-table using UPFLOW model

Directory of Open Access Journals (Sweden)

M. H. Ali

2013-11-01

Full Text Available The upward movement of water by capillary rise from shallow water-table to the root zone is an important incoming flux. For determining exact amount of irrigation requirement, estimation of capillary flux or upward flux is essential. Simulation model can provide a reliable estimate of upward flux under variable soil and climatic conditions. In this study, the performance of model UPFLOW to estimate upward flux was evaluated. Evaluation of model performance was performed with both graphical display and statistical criteria. In distribution of simulated capillary rise values against observed field data, maximum data points lie around the 1:1 line, which means that the model output is reliable and reasonable. The coefficient of determination between observed and simulated values was 0.806 (r = 0.93, which indicates a good inter-relation between observed and simulated values. The relative error, model efficiency, and index of agreement were found as 27.91%, 85.93% and 0.96, respectively. Considering the graphical display of observed and simulated upward flux and statistical indicators, it can be concluded that the overall performance of the UPFLOW model in simulating actual upward flux from a crop field under variable water-table condition is satisfactory. Thus, the model can be used to estimate capillary rise from shallow water-table for proper estimation of irrigation requirement, which would save valuable water from over-irrigation.

Multiphase simulation of mine waters and aqueous leaching processes

Directory of Open Access Journals (Sweden)

Pajarre Risto

2016-01-01

Full Text Available Managing of large amounts of water in mining and mineral processing sites remains a concern in both actively operated and closed mining areas. When the mining site with its metal or concentrate producing units is operational, the challenge is to find either ways for economical processing with maximum yields, while minimizing the environmental impact of the water usage and waste salt treatments. For safe closure of the site, the environmental control of possible drainage will be needed. For both challenges, the present-day multiphase process simulations tools can be used to provide improved accuracy and better economy in controlling the smooth and environmentally sound operation of the plant. One of the pioneering studies in using the multiphase thermodynamic software in simulation of hydrometallurgical processes was that of Koukkari et al. [1]. The study covered the use of Solgasmix equilibrium software for a number of practical acid digesters. The models were made for sulfuric acid treatments in titania pigment production and in NPK fertilizer manufacturing. During the past two decades the extensive data assessment has taken place particularly in geochemistry and a new versions of geochemical multiphase equilibrium software has been developed. On the other hand, there has been some progress in development of the process simulation software in all the aforementioned fields. Thus, the thermodynamic simulation has become a tool of great importance in development of hydrometallurgical processes. The presentation will cover three example cases of either true pilot or industrial systems including a South African acid mine water drainage treatment, hydrometallurgical extraction of rare earths from uranium leachate in Russia and a multistage process simulation of a Finnish heap leaching mine with its subsequent water treatment system.

Water Conservation Education with a Rainfall Simulator.

Science.gov (United States)

Kok, Hans; Kessen, Shelly

1997-01-01

Describes a program in which a rainfall simulator was used to promote water conservation by showing water infiltration, water runoff, and soil erosion. The demonstrations provided a good background for the discussion of issues such as water conservation, crop rotation, and conservation tillage practices. The program raised awareness of…

Numerical simulation of water quality in Yangtze Estuary

Directory of Open Access Journals (Sweden)

Xi Li

2009-12-01

Full Text Available In order to monitor water quality in the Yangtze Estuary, water samples were collected and field observation of current and velocity stratification was carried out using a shipboard acoustic Doppler current profiler (ADCP. Results of two representative variables, the temporal and spatial variation of new point source sewage discharge as manifested by chemical oxygen demand (COD and the initial water quality distribution as manifested by dissolved oxygen (DO, were obtained by application of the Environmental Fluid Dynamics Code (EFDC with solutions for hydrodynamics during tides. The numerical results were compared with field data, and the field data provided verification of numerical application: this numerical model is an effective tool for water quality simulation. For point source discharge, COD concentration was simulated with an initial value in the river of zero. The simulated increments and distribution of COD in the water show acceptable agreement with field data. The concentration of DO is much higher in the North Branch than in the South Branch due to consumption of oxygen in the South Branch resulting from discharge of sewage from Shanghai. The DO concentration is greater in the surface layer than in the bottom layer. The DO concentration is low in areas with a depth of less than 20 m, and high in areas between the 20-m and 30-m isobaths. It is concluded that the numerical model is valuable in simulation of water quality in the case of specific point source pollutant discharge. The EFDC model is also of satisfactory accuracy in water quality simulation of the Yangtze Estuary.

Molecular Dynamics Simulation of Water Nanodroplets on Silica Surfaces at High Air Pressures

DEFF Research Database (Denmark)

Zambrano, Harvey A; Jaffe, Richard Lawrence; Walther, Jens Honore

2010-01-01

e.g., nanobubbles. In the present work we study the role of air on the wetting of hydrophilic systems. We conduct molecular dynamics simulations of a water nanodroplet on an amorphous silica surface at different air pressures. The interaction potentials describing the silica, water, and air......Silicon dioxides-water systems are abundant in nature and play fundamental roles in a diversity of novel science and engineering applications. Although extensive research has been devoted to study the nature of the interaction between silica and water a complete understanding of the system has...... perform extensive simulations of the water- air equilibrium and calibrate the water-air interaction to match the experimental solubility of N2 and O2 in water. For the silica-water system we calibrate the water-silica interaction to match the experimental contact angle of 27º. We subsequently study...

Dynamic Simulation of Water Networks to Control and Reduce Physical Unaccounted-for Water

Directory of Open Access Journals (Sweden)

Nima Zorriasateyn

2005-09-01

Full Text Available A significant percentage of unaccounted-for water consists of leakage in water distribution networks in Iran. To detect leakage area with less costs and time spending and then identify the exact  place of it with special instruments, would be economical and a better water resource management. In this research, a real case has been selected and examined with dynamic simulation using MIKE NET. The method that has been carried out in this research based on maximizing the correlation coefficient and minimizing the sum of error squares between pressure measured inputs (observed data and calculated pressure (by model. According to the results, dynamic simulation of municipal water distribution system can be used as a guide to determine the place and the amount of leakage.Thereby the area of  large leakage can be simulated with appropriate accuracy through measured pressure. Therefor from management aspect, dynamic simulation can be used to decrease time consumption and to save costs for detecting leakage.

Mass imbalances in EPANET water-quality simulations

Energy Technology Data Exchange (ETDEWEB)

Davis, Michael J.; Janke, Robert; Taxon, Thomas N.

2018-04-06

EPANET is widely employed to simulate water quality in water distribution systems. However, the time-driven simulation approach used to determine concentrations of water-quality constituents provides accurate results, in general, only for small water-quality time steps; use of an adequately short time step may not be feasible. Overly long time steps can yield errors in concentrations and result in situations in which constituent mass is not conserved. Mass may not be conserved even when EPANET gives no errors or warnings. This paper explains how such imbalances can occur and provides examples of such cases; it also presents a preliminary event-driven approach that conserves mass with a water-quality time step that is as long as the hydraulic time step. Results obtained using the current approach converge, or tend to converge, to those obtained using the new approach as the water-quality time step decreases. Improving the water-quality routing algorithm used in EPANET could eliminate mass imbalances and related errors in estimated concentrations.

Empowering stakeholders through simulation in water resources planning

International Nuclear Information System (INIS)

Palmer, R.N.; Keyes, A.M.; Fisher, S.

1993-01-01

During the past two years, researchers at the University of Washington (UW) have had the unique opportunity to facilitate and observe the development of drought planning activities associated with the National Drought Study (NDS) and its Drought Preparedness Studies (DPS) sites as sponsored by the Institute of Water Resources of the US Army Corps of Engineers. Each of the DPS sites is unique, with different study objectives and institutional constraints. However, one uniform requirement of the study is to develop tactical and strategic drought plans that can be successfully implemented within the study region. At the onset of the study, it was recognized that successful implementation is directly related to the active involvement of affected parties and agencies (denoted as stakeholders) and the degree to which they support the plan's conclusions. Their involvement is also necessary because the problems addressed by the DPS's require the experience and knowledge of a variety of water resource interests in order to arrive at effective alternatives. Their support of the plan conclusions enables regional implementation. Several techniques were used to encourage stakeholder participation in the planning process. Individuals representing the stakeholders had a wide range of professional backgrounds. This paper concentrates on one specific approach found useful in encouraging comprehensive and meaningful participation by a wide range of stakeholders; the development of object-oriented simulation models for the water resource systems under study. Simulation models were to develop tactical and strategic drought plans and to ensure the acceptance of the plans by building consensus among the stakeholders. The remainder of this paper describes: how simulation models became a part of the National Drought Study, procedures used to develop the DPS models, and how the model empowered stakeholders

Exploring the conserved water site and hydration of a coiled-coil trimerisation motif: a MD simulation study.

Science.gov (United States)

Dolenc, Jozica; Baron, Riccardo; Missimer, John H; Steinmetz, Michel O; van Gunsteren, Wilfred F

2008-07-21

The solvent structure and dynamics around ccbeta-p, a 17-residue peptide that forms a parallel three-stranded alpha-helical coiled coil in solution, was analysed through 10 ns explicit solvent molecular dynamics (MD) simulations at 278 and 330 K. Comparison with two corresponding simulations of the monomeric form of ccbeta-p was used to investigate the changes of hydration upon coiled-coil formation. Pronounced peaks in the solvent density distribution between residues Arg8 and Glu13 of neighbouring helices show the presence of water bridges between the helices of the ccbeta-p trimer; this is in agreement with the water sites observed in X-ray crystallography experiments. Interestingly, this water site is structurally conserved in many three-stranded coiled coils and, together with the Arg and Glu residues, forms part of a motif that determines three-stranded coiled-coil formation. Our findings show that little direct correlation exists between the solvent density distribution and the temporal ordering of water around the trimeric coiled coil. The MD-calculated effective residence times of up to 40 ps show rapid exchange of surface water molecules with the bulk phase, and indicate that the solvent distribution around biomolecules requires interpretation in terms of continuous density distributions rather than in terms of discrete molecules of water. Together, our study contributes to understanding the principles of three-stranded coiled-coil formation.

Integral Pressurized Water Reactor Simulator Manual

International Nuclear Information System (INIS)

2017-01-01

This publication provides detailed explanations of the theoretical concepts that the simulator users have to know to gain a comprehensive understanding of the physics and technology of integral pressurized water reactors. It provides explanations of each of the simulator screens and various controls that a user can monitor and modify. A complete description of all the simulator features is also provided. A detailed set of exercises is provided in the Exercise Handbook accompanying this publication.

Adaptive resolution simulation of polarizable supramolecular coarse-grained water models

International Nuclear Information System (INIS)

Zavadlav, Julija; Praprotnik, Matej; Melo, Manuel N.; Marrink, Siewert J.

2015-01-01

Multiscale simulations methods, such as adaptive resolution scheme, are becoming increasingly popular due to their significant computational advantages with respect to conventional atomistic simulations. For these kind of simulations, it is essential to develop accurate multiscale water models that can be used to solvate biophysical systems of interest. Recently, a 4-to-1 mapping was used to couple the bundled-simple point charge water with the MARTINI model. Here, we extend the supramolecular mapping to coarse-grained models with explicit charges. In particular, the two tested models are the polarizable water and big multiple water models associated with the MARTINI force field. As corresponding coarse-grained representations consist of several interaction sites, we couple orientational degrees of freedom of the atomistic and coarse-grained representations via a harmonic energy penalty term. This additional energy term aligns the dipole moments of both representations. We test this coupling by studying the system under applied static external electric field. We show that our approach leads to the correct reproduction of the relevant structural and dynamical properties

Simulating Water Resource Disputes of Transboundary River: A Case Study of the Zhanghe River Basin, China

Science.gov (United States)

Yuan, Liang; He, Weijun; Liao, Zaiyi; Mulugeta Degefu, Dagmawi; An, Min; Zhang, Zhaofang

2018-01-01

Water resource disputes within transboundary river basin has been hindering the sustainable use of water resources and efficient management of environment. The problem is characterized by a complex information feedback loop that involves socio-economic and environmental systems. This paper presents a system dynamics based model that can simulate the dynamics of water demand, water supply, water adequacy and water allocation instability within a river basin. It was used for a case study in the Zhanghe River basin of China. The base scenario has been investigated for the time period between 2000 and 2050. The result shows that the Chinese national government should change the water allocation scheme of downstream Zhanghe River established in 1989, more water need to be allocated to the downstream cities and the actual allocation should be adjusted to reflect the need associated with the socio-economic and environmental changes within the region, and system dynamics improves the understanding of concepts and system interactions by offering a comprehensive and integrated view of the physical, social, economic, environmental, and political systems.

The Silica-Water Interface from the Analysis of Molecular Dynamic Simulations

KAUST Repository

Lardhi, Sheikha F.

2013-05-01

Surface chemistry is an emerging field that can give detailed insight about the elec- tronic properties and the interaction of complex material surfaces with their neigh- bors. This is for both solid-solid and solid-liquid interfaces. Among the latter class, the silica-water interface plays a major role in nature. Silica is among the most abundant materials on earth, as well in advanced technological applications such as catalysis and nanotechnology. This immediately indicates the relevance of a detailed understanding of the silica-water interface. In this study, we investigate the details of this interaction at microscopic level by analyzing trajectories obtained with ab initio molecular dynamic simulations. The system we consider consists of bulk liquid water confined between two β-cristobalite silica surfaces. The molecular dynamics were generated with the CP2K, an ab initio molecular dynamic simulation tool. The simulations are 25 picoseconds long, and the CP2K program was run on 64 cores on a supercomputer cluster. During the simulations the program integrates Newton’s equations of motion for the system and generates the trajectory for analysis. For analysis, we focused on the following properties that characterize the silica water interface. We calculated the density profile of the water layers from the silica surface, and we also calculated the radial distribution function (RDF) of the hydrogen bond at the silanols on the silica surface. The main focus of this thesis is to write the programs for calculating the atom density profile and the RDF from the generated MD trajectories. The atomic probability density profile shows that water is strongly adsorbed on the (001) cristobalite surface, while the RDF indicates differently ad- sorbed water molecules in the first adsorption layer. As final remark, the protocol and the tools developed in this thesis can be applied to the study of basically any crystal-water interface.

Simulation Programs for Ph.D. Study of Analysis, Modeling and Optimum Design of Solar Domestic Hot Water Systems

DEFF Research Database (Denmark)

Qin, Lin

1999-01-01

The design of solar domestic hot water system is a complex process, due to characteristics inherent in solar heating technology. Recently, computer simulation has become a widely used technique to improve the understanding of the thermal processes in such systems. This report presents the detaile...... programs or units that were developed in the Ph.D study of " Analysis, Modeling and Optimum Design of Solar Domestic Hot Water Systems"....

Development of EEM based silicon–water and silica–water wall potentials for non-reactive molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Kim, Junghan; Iype, Eldhose; Frijns, Arjan J.H.; Nedea, Silvia V.; Steenhoven, Anton A. van

2014-07-01

Molecular dynamics simulations of heat transfer in gases are computationally expensive when the wall molecules are explicitly modeled. To save computational time, an implicit boundary function is often used. Steele's potential has been used in studies of fluid–solid interface for a long time. In this work, the conceptual idea of Steele's potential was extended in order to simulate water–silicon and water–silica interfaces. A new wall potential model is developed by using the electronegativity-equalization method (EEM), a ReaxFF empirical force field and a non-reactive molecular dynamics package PumMa. Contact angle simulations were performed in order to validate the wall potential model. Contact angle simulations with the resulting tabulated wall potentials gave a silicon–water contact angle of 129°, a quartz–water contact angle of 0°, and a cristobalite–water contact angle of 40°, which are in reasonable agreement with experimental values.

Studies on dissolution characteristics of simulated corrosion products on pressurized water reactor primary coolant loops. Pt.2: Cobalt simulated corrosion product

International Nuclear Information System (INIS)

Li Shan; Zhou Xianyu

1997-01-01

The studies on the dissolution characteristics of simulated corrosion product of cobalt on pressurized water reactor primary coolant loops in aqueous solution of citric acid, hydrogen peroxide and citric acid-hydrogen peroxide have been performed. The results show that the portion of the dissolved simulated corrosion product of cobalt in citric acid aqueous solution clearly increases with a rise in citric acid concentration and is ten times above the corresponding value of iron. The portion of the products that dissolve is the largest at pH 3.00 in the pH range of 2.33∼4.50 and at 70 degree C in the range of 60∼80 degree C. It is shown that the portion of the dissolved simulated corrosion product of cobalt in hydrogen peroxide aqueous solution is smaller than the corresponding value in citric acid, and that the portion of the dissolved simulated corrosion product of cobalt in aqueous solution of hydrogen peroxide-citric acid is larger than the corresponding value in single citric acid aqueous solution

The use of CFD code for numerical simulation study on the air/water countercurrent flow limitation in nuclear reactors

International Nuclear Information System (INIS)

Morghi, Youssef; Mesquita, Amir Zacarias; Santos, Andre Augusto Campagnole dos; Vasconcelos, Victor

2015-01-01

For the experimental study on the air/water countercurrent flow limitation in Nuclear Reactors, were built at CDTN an acrylic test sections with the same geometric shape of 'hot leg' of a Pressurized Water Reactor (PWR). The hydraulic circuit is designed to be used with air and water at pressures near to atmospheric and ambient temperature. Due to the complexity of the CCFL experimental, the numerical simulation has been used. The aim of the numerical simulations is the validation of experimental data. It is a global trend, the use of computational fluid dynamics (CFD) modeling and prediction of physical phenomena related to heat transfer in nuclear reactors. The most used CFD codes are: FLUENT®, STAR- CD®, Open Foam® and CFX®. In CFD, closure models are required that must be validated, especially if they are to be applied to nuclear reactor safety. The Thermal- Hydraulics Laboratory of CDTN offers computing infrastructure and license to use commercial code CFX®. This article describes a review about CCFL and the use of CFD for numerical simulation of this phenomenal for Nuclear Rector. (author)

The use of CFD code for numerical simulation study on the air/water countercurrent flow limitation in nuclear reactors

Energy Technology Data Exchange (ETDEWEB)

Morghi, Youssef; Mesquita, Amir Zacarias; Santos, Andre Augusto Campagnole dos; Vasconcelos, Victor, E-mail: ymo@cdtn.br, E-mail: amir@cdtn.br, E-mail: aacs@cdtn.br, E-mail: vitors@cdtn.br [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil)

2015-07-01

For the experimental study on the air/water countercurrent flow limitation in Nuclear Reactors, were built at CDTN an acrylic test sections with the same geometric shape of 'hot leg' of a Pressurized Water Reactor (PWR). The hydraulic circuit is designed to be used with air and water at pressures near to atmospheric and ambient temperature. Due to the complexity of the CCFL experimental, the numerical simulation has been used. The aim of the numerical simulations is the validation of experimental data. It is a global trend, the use of computational fluid dynamics (CFD) modeling and prediction of physical phenomena related to heat transfer in nuclear reactors. The most used CFD codes are: FLUENT®, STAR- CD®, Open Foam® and CFX®. In CFD, closure models are required that must be validated, especially if they are to be applied to nuclear reactor safety. The Thermal- Hydraulics Laboratory of CDTN offers computing infrastructure and license to use commercial code CFX®. This article describes a review about CCFL and the use of CFD for numerical simulation of this phenomenal for Nuclear Rector. (author)

Chemical durability of simulated nuclear glasses containing water

International Nuclear Information System (INIS)

Li, H.; Tomozawa, M.

1995-04-01

The chemical durability of simulated nuclear waste glasses having different water contents was studied. Results from the product consistency test (PCT) showed that glass dissolution increased with water content in the glass. This trend was not observed during MCC-1 testing. This difference was attributed to the differences in reactions between glass and water. In the PCT, the glass network dissolution controlled the elemental releases, and water in the glass accelerated the reaction rate. On the other hand, alkali ion exchange with hydronium played an important role in the MCC-1. For the latter, the amount of water introduced into a leached layer from ion-exchange was found to be much greater than that of initially incorporated water in the glass. Hence, the initial water content has no effect on glass dissolution as measured by the MCC-1 test

Simulations of Ground-Water Flow, Transport, Age, and Particle Tracking near York, Nebraska, for a Study of Transport of Anthropogenic and Natural Contaminants (TANC) to Public-Supply Wells

Science.gov (United States)

Clark, Brian R.; Landon, Matthew K.; Kauffman, Leon J.; Hornberger, George Z.

2008-01-01

Contamination of public-supply wells has resulted in public-health threats and negative economic effects for communities that must treat contaminated water or find alternative water supplies. To investigate factors controlling vulnerability of public-supply wells to anthropogenic and natural contaminants using consistent and systematic data collected in a variety of principal aquifer settings in the United States, a study of Transport of Anthropogenic and Natural Contaminants to public-supply wells was begun in 2001 as part of the U.S. Geological Survey National Water-Quality Assessment Program. The area simulated by the ground-water flow model described in this report was selected for a study of processes influencing contaminant distribution and transport along the direction of ground-water flow towards a public-supply well in southeastern York, Nebraska. Ground-water flow is simulated for a 60-year period from September 1, 1944, to August 31, 2004. Steady-state conditions are simulated prior to September 1, 1944, and represent conditions prior to use of ground water for irrigation. Irrigation, municipal, and industrial wells were simulated using the Multi-Node Well package of the modular three-dimensional ground-water flow model code, MODFLOW-2000, which allows simulation of flow and solutes through wells that are simulated in multiple nodes or layers. Ground-water flow, age, and transport of selected tracers were simulated using the Ground-Water Transport process of MODFLOW-2000. Simulated ground-water age was compared to interpreted ground-water age in six monitoring wells in the unconfined aquifer. The tracer chlorofluorocarbon-11 was simulated directly using Ground-Water Transport for comparison with concentrations measured in six monitoring wells and one public supply well screened in the upper confined aquifer. Three alternative model simulations indicate that simulation results are highly sensitive to the distribution of multilayer well bores where leakage

simulation of vertical water flow through vadose zone

African Journals Online (AJOL)

HOD

Simulation of vertical water flow representing the release of water from the vadose zone to the aquifer of surroundings ... ground water pollution from agricultural, industrial and municipal .... Peak Flow Characteristics of Wyoming. Streams: US ...

Simulation of Ground-Water Flow and Effects of Ground-Water Irrigation on Base Flow in the Elkhorn and Loup River Basins, Nebraska

Science.gov (United States)

Peterson, Steven M.; Stanton, Jennifer S.; Saunders, Amanda T.; Bradley, Jesse R.

2008-01-01

Irrigated agriculture is vital to the livelihood of communities in the Elkhorn and Loup River Basins in Nebraska, and ground water is used to irrigate most of the cropland. Concerns about the sustainability of ground-water and surface-water resources have prompted State and regional agencies to evaluate the cumulative effects of ground-water irrigation in this area. To facilitate understanding of the effects of ground-water irrigation, a numerical computer model was developed to simulate ground-water flow and assess the effects of ground-water irrigation (including ground-water withdrawals, hereinafter referred to as pumpage, and enhanced recharge) on stream base flow. The study area covers approximately 30,800 square miles, and includes the Elkhorn River Basin upstream from Norfolk, Nebraska, and the Loup River Basin upstream from Columbus, Nebraska. The water-table aquifer consists of Quaternary-age sands and gravels and Tertiary-age silts, sands, and gravels. The simulation was constructed using one layer with 2-mile by 2-mile cell size. Simulations were constructed to represent the ground-water system before 1940 and from 1940 through 2005, and to simulate hypothetical conditions from 2006 through 2045 or 2055. The first simulation represents steady-state conditions of the system before anthropogenic effects, and then simulates the effects of early surface-water development activities and recharge of water leaking from canals during 1895 to 1940. The first simulation ends at 1940 because before that time, very little pumpage for irrigation occurred, but after that time it became increasingly commonplace. The pre-1940 simulation was calibrated against measured water levels and estimated long-term base flow, and the 1940 through 2005 simulation was calibrated against measured water-level changes and estimated long-term base flow. The calibrated 1940 through 2005 simulation was used as the basis for analyzing hypothetical scenarios to evaluate the effects of

Water management simulation games and the construction of knowledge

Science.gov (United States)

Rusca, M.; Heun, J.; Schwartz, K.

2012-08-01

In recent years, simulations have become an important part of teaching activities. The reasons behind the popularity of simulation games are twofold. On the one hand, emerging theories on how people learn have called for an experienced-based learning approach. On the other hand, the demand for water management professionals has changed. Three important developments are having considerable consequences for water management programmes, which educate and train these professionals. These developments are the increasing emphasis on integration in water management, the characteristics and speed of reforms in the public sector and the shifting state-society relations in many countries. In response to these developments, demand from the labour market is oriented toward water professionals who need to have both a specialist in-depth knowledge in their own field, as well as the ability to understand and interact with other disciplines and interests. In this context, skills in negotiating, consensus building and working in teams are considered essential for all professionals. In this paper, we argue that simulation games have an important role to play in (actively) educating students and training the new generation of water professionals to respond to the above-mentioned challenges. At the same time, simulations are not a panacea for learners and teachers. Challenges of using simulation games include the demands it places on the teacher. Setting up the simulation game, facilitating the delivery and ensuring that learning objectives are achieved require considerable knowledge and experience as well as considerable time-inputs of the teacher. Moreover, simulation games usually incorporate a case-based learning model, which may neglect or underemphasize theories and conceptualizations. For simulations to be effective, they have to be embedded in this larger theoretical and conceptual framework. Simulations, therefore, complement rather than substitute traditional teaching

Water management simulation games and the construction of knowledge

Directory of Open Access Journals (Sweden)

M. Rusca

2012-08-01

Full Text Available In recent years, simulations have become an important part of teaching activities. The reasons behind the popularity of simulation games are twofold. On the one hand, emerging theories on how people learn have called for an experienced-based learning approach. On the other hand, the demand for water management professionals has changed. Three important developments are having considerable consequences for water management programmes, which educate and train these professionals. These developments are the increasing emphasis on integration in water management, the characteristics and speed of reforms in the public sector and the shifting state-society relations in many countries. In response to these developments, demand from the labour market is oriented toward water professionals who need to have both a specialist in-depth knowledge in their own field, as well as the ability to understand and interact with other disciplines and interests. In this context, skills in negotiating, consensus building and working in teams are considered essential for all professionals. In this paper, we argue that simulation games have an important role to play in (actively educating students and training the new generation of water professionals to respond to the above-mentioned challenges. At the same time, simulations are not a panacea for learners and teachers. Challenges of using simulation games include the demands it places on the teacher. Setting up the simulation game, facilitating the delivery and ensuring that learning objectives are achieved require considerable knowledge and experience as well as considerable time-inputs of the teacher. Moreover, simulation games usually incorporate a case-based learning model, which may neglect or underemphasize theories and conceptualizations. For simulations to be effective, they have to be embedded in this larger theoretical and conceptual framework. Simulations, therefore, complement rather than substitute

BWR water chemistry impurity studies

International Nuclear Information System (INIS)

Ljungberg, L.G.; Korhonen, S.; Renstroem, K.; Hofling, C.G.; Rebensdorff, B.

1990-03-01

Laboratory studies were made on the effect of water impurities on environmental cracking in simulated BWR water of stainless steel, low alloy steel and nickel-base alloys. Constant elongation rate tensile (CERT) tests were run in simulated normal water chemistry (NWC), hydrogen water chemistry (HWC), or start-up environment. Sulfate, chloride and copper with chloride added to the water at levels of a fraction of a ppM were found to be extremely deleterious to all kinds of materials except Type 316 NG. Other detrimental impurities were fluoride, silica and some organic acids, although acetic acid was beneficial. Nitrate and carbon dioxide were fairly inoccuous. Corrosion fatigue and constant load tests on compact tension specimens were run in simulated normal BWR water chemistry (NWC) or hydrogen water chemistry (HWC), without impurities or with added sulfate or carbon dioxide. For sensitized Type 304 SS in NWC, 0.1 ppM sulfate increased crack propagation rates in constant load tests by up to a factor of 100, and in fatigue tests up to a factor of 10. Also, cracking in Type 316 nuclear grade SS and Alloy 600 was enhanced, but to a smaller degree. Carbon dioxide was less detrimental than sulfate. 3 figs., 4 tabs

Pressure-induced transformations in computer simulations of glassy water

Science.gov (United States)

Chiu, Janet; Starr, Francis W.; Giovambattista, Nicolas

2013-11-01

Glassy water occurs in at least two broad categories: low-density amorphous (LDA) and high-density amorphous (HDA) solid water. We perform out-of-equilibrium molecular dynamics simulations to study the transformations of glassy water using the ST2 model. Specifically, we study the known (i) compression-induced LDA-to-HDA, (ii) decompression-induced HDA-to-LDA, and (iii) compression-induced hexagonal ice-to-HDA transformations. We study each transformation for a broad range of compression/decompression temperatures, enabling us to construct a "P-T phase diagram" for glassy water. The resulting phase diagram shows the same qualitative features reported from experiments. While many simulations have probed the liquid-state phase behavior, comparatively little work has examined the transitions of glassy water. We examine how the glass transformations relate to the (first-order) liquid-liquid phase transition previously reported for this model. Specifically, our results support the hypothesis that the liquid-liquid spinodal lines, between a low-density and high-density liquid, are extensions of the LDA-HDA transformation lines in the limit of slow compression. Extending decompression runs to negative pressures, we locate the sublimation lines for both LDA and hyperquenched glassy water (HGW), and find that HGW is relatively more stable to the vapor. Additionally, we observe spontaneous crystallization of HDA at high pressure to ice VII. Experiments have also seen crystallization of HDA, but to ice XII. Finally, we contrast the structure of LDA and HDA for the ST2 model with experiments. We find that while the radial distribution functions (RDFs) of LDA are similar to those observed in experiments, considerable differences exist between the HDA RDFs of ST2 water and experiment. The differences in HDA structure, as well as the formation of ice VII (a tetrahedral crystal), are a consequence of ST2 overemphasizing the tetrahedral character of water.

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

Science.gov (United States)

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

2011-01-01

Two hydrologic models, MODFLOW with the Farm Process (MF-FMP) and the Integrated Water Flow Model (IWFM), are compared with respect to each model’s capabilities of simulating land-use hydrologic processes, surface-water routing, and groundwater flow. Of major concern among the land-use processes was the consumption of water through evaporation and transpiration by plants. The comparison of MF-FMP and IWFM was conducted and completed using a realistic hypothetical case study. Both models simulate the water demand for water-accounting units resulting from evapotranspiration and inefficiency losses and, for irrigated units, the supply from surface-water deliveries and groundwater pumpage. The MF-FMP simulates reductions in evapotranspiration owing to anoxia and wilting, and separately considers land-use-related evaporation and transpiration; IWFM simulates reductions in evapotranspiration related to the depletion of soil moisture. The models simulate inefficiency losses from precipitation and irrigation water applications to runoff and deep percolation differently. MF-FMP calculates the crop irrigation requirement and total farm delivery requirement, and then subtracts inefficiency losses from runoff and deep percolation. In IWFM, inefficiency losses to surface runoff from irrigation and precipitation are computed and subtracted from the total irrigation and precipitation before the crop irrigation requirement is estimated. Inefficiency losses in terms of deep percolation are computed simultaneously with the crop irrigation requirement. The seepage from streamflow routing also is computed differently and can affect certain hydrologic settings and magnitudes ofstreamflow infiltration. MF-FMP assumes steady-state conditions in the root zone; therefore, changes in soil moisture within the root zone are not calculated. IWFM simulates changes in the root zone in both irrigated and non-irrigated natural vegetation. Changes in soil moisture are more significant for non

Dynamics of water clusters confined in proteins: a molecular dynamics simulation study of interfacial waters in a dimeric hemoglobin.

Science.gov (United States)

Gnanasekaran, Ramachandran; Xu, Yao; Leitner, David M

2010-12-23

Water confined in proteins exhibits dynamics distinct from the dynamics of water in the bulk or near the surface of a biomolecule. We examine the water dynamics at the interface of the two globules of the homodimeric hemoglobin from Scapharca inaequivalvis (HbI) by molecular dynamics (MD) simulations, with focus on water-protein hydrogen bond lifetimes and rotational anisotropy of the interfacial waters. We find that relaxation of the waters at the interface of both deoxy- and oxy-HbI, which contain a cluster of 17 and 11 interfacial waters, respectively, is well described by stretched exponentials with exponents from 0.1 to 0.6 and relaxation times of tens to thousands of picoseconds. The interfacial water molecules of oxy-HbI exhibit slower rotational relaxation and hydrogen bond rearrangement than those of deoxy-HbI, consistent with an allosteric transition from unliganded to liganded conformers involving the expulsion of several water molecules from the interface. Though the interfacial waters are translationally and rotationally static on the picosecond time scale, they contribute to fast communication between the globules via vibrations. We find that the interfacial waters enhance vibrational energy transport across the interface by ≈10%.

A simulation-optimization model for effective water resources management in the coastal zone

Science.gov (United States)

Spanoudaki, Katerina; Kampanis, Nikolaos

2015-04-01

-diffusion equation describing the fate and transport of contaminants introduced in a 3D turbulent flow field to the partial differential equation describing the fate and transport of contaminants in 3D transient groundwater flow systems. The model has been further developed to include the effects of density variations on surface water and groundwater flow, while the already built-in solute transport capabilities are used to simulate salinity interactions. The refined model is based on the finite volume method using a cell-centred structured grid, providing thus flexibility and accuracy in simulating irregular boundary geometries. For addressing water resources management problems, simulation models are usually externally coupled with optimisation-based management models. However this usually requires a very large number of iterations between the optimisation and simulation models in order to obtain the optimal management solution. As an alternative approach, for improved computational efficiency, an Artificial Neural Network (ANN) is trained as an approximate simulator of IRENE. The trained ANN is then linked to a Genetic Algorithm (GA) based optimisation model for managing salinisation problems in the coastal zone. The linked simulation-optimisation model is applied to a hypothetical study area for performance evaluation. Acknowledgement The work presented in this paper has been funded by the Greek State Scholarships Foundation (IKY), Fellowships of Excellence for Postdoctoral Studies (Siemens Program), 'A simulation-optimization model for assessing the best practices for the protection of surface water and groundwater in the coastal zone', (2013 - 2015). References Spanoudaki, K., Stamou, A.I. and Nanou-Giannarou, A. (2009). Development and verification of a 3-D integrated surface water-groundwater model. Journal of Hydrology, 375 (3-4), 410-427. Spanoudaki, K. (2010). Integrated numerical modelling of surface water groundwater systems (in Greek). Ph.D. Thesis, National Technical

Numerical Simulation Study on Steam-Assisted Gravity Drainage Performance in a Heavy Oil Reservoir with a Bottom Water Zone

Directory of Open Access Journals (Sweden)

Jun Ni

2017-12-01

Full Text Available In the Pikes Peak oil field near Lloydminster, Canada, a significant amount of heavy oil reserves is located in reservoirs with a bottom water zone. The properties of the bottom water zone and the operation parameters significantly affect oil production performance via the steam-assisted gravity drainage (SAGD process. Thus, in order to develop this type of heavy oil resource, a full understanding of the effects of these properties is necessary. In this study, the numerical simulation approach was applied to study the effects of properties in the bottom water zone in the SAGD process, such as the initial gas oil ratio, the thickness of the reservoir, and oil saturation of the bottom water zone. In addition, some operation parameters were studied including the injection pressure, the SAGD well pair location, and five different well patterns: (1 two corner wells, (2 triple wells, (3 downhole water sink well, (4 vertical injectors with a horizontal producer, and (5 fishbone well. The numerical simulation results suggest that the properties of the bottom water zone affect production performance extremely. First, both positive and negative effects were observed when solution gas exists in the heavy oil. Second, a logarithmical relationship was investigated between the bottom water production ratio and the thickness of the bottom water zone. Third, a non-linear relation was obtained between the oil recovery factor and oil saturation in the bottom water zone, and a peak oil recovery was achieved at the oil saturation rate of 30% in the bottom water zone. Furthermore, the operation parameters affected the heavy oil production performance. Comparison of the well patterns showed that the two corner wells and the triple wells patterns obtained the highest oil recovery factors of 74.71% and 77.19%, respectively, which are almost twice the oil recovery factors gained in the conventional SAGD process (47.84%. This indicates that the optimized SAGD process

Integrating the simulation of domestic water demand behaviour to an urban water model using agent based modelling

Science.gov (United States)

Koutiva, Ifigeneia; Makropoulos, Christos

2015-04-01

The urban water system's sustainable evolution requires tools that can analyse and simulate the complete cycle including both physical and cultural environments. One of the main challenges, in this regard, is the design and development of tools that are able to simulate the society's water demand behaviour and the way policy measures affect it. The effects of these policy measures are a function of personal opinions that subsequently lead to the formation of people's attitudes. These attitudes will eventually form behaviours. This work presents the design of an ABM tool for addressing the social dimension of the urban water system. The created tool, called Urban Water Agents' Behaviour (UWAB) model, was implemented, using the NetLogo agent programming language. The main aim of the UWAB model is to capture the effects of policies and environmental pressures to water conservation behaviour of urban households. The model consists of agents representing urban households that are linked to each other creating a social network that influences the water conservation behaviour of its members. Household agents are influenced as well by policies and environmental pressures, such as drought. The UWAB model simulates behaviour resulting in the evolution of water conservation within an urban population. The final outcome of the model is the evolution of the distribution of different conservation levels (no, low, high) to the selected urban population. In addition, UWAB is implemented in combination with an existing urban water management simulation tool, the Urban Water Optioneering Tool (UWOT) in order to create a modelling platform aiming to facilitate an adaptive approach of water resources management. For the purposes of this proposed modelling platform, UWOT is used in a twofold manner: (1) to simulate domestic water demand evolution and (2) to simulate the response of the water system to the domestic water demand evolution. The main advantage of the UWAB - UWOT model

Launch Environment Water Flow Simulations Using Smoothed Particle Hydrodynamics

Science.gov (United States)

Vu, Bruce T.; Berg, Jared J.; Harris, Michael F.; Crespo, Alejandro C.

2015-01-01

This paper describes the use of Smoothed Particle Hydrodynamics (SPH) to simulate the water flow from the rainbird nozzle system used in the sound suppression system during pad abort and nominal launch. The simulations help determine if water from rainbird nozzles will impinge on the rocket nozzles and other sensitive ground support elements.

Molecular simulation of water removal from simple gases with zeolite NaA.

Science.gov (United States)

Csányi, Eva; Ható, Zoltán; Kristóf, Tamás

2012-06-01

Water vapor removal from some simple gases using zeolite NaA was studied by molecular simulation. The equilibrium adsorption properties of H(2)O, CO, H(2), CH(4) and their mixtures in dehydrated zeolite NaA were computed by grand canonical Monte Carlo simulations. The simulations employed Lennard-Jones + Coulomb type effective pair potential models, which are suitable for the reproduction of thermodynamic properties of pure substances. Based on the comparison of the simulation results with experimental data for single-component adsorption at different temperatures and pressures, a modified interaction potential model for the zeolite is proposed. In the adsorption simulations with mixtures presented here, zeolite exhibits extremely high selectivity of water to the investigated weakly polar/non-polar gases demonstrating the excellent dehydration ability of zeolite NaA in engineering applications.

Influence of root-water-uptake parameterization on simulated heat transport in a structured forest soil

Science.gov (United States)

Votrubova, Jana; Vogel, Tomas; Dohnal, Michal; Dusek, Jaromir

2015-04-01

Coupled simulations of soil water flow and associated transport of substances have become a useful and increasingly popular tool of subsurface hydrology. Quality of such simulations is directly affected by correctness of its hydraulic part. When near-surface processes under vegetation cover are of interest, appropriate representation of the root water uptake becomes essential. Simulation study of coupled water and heat transport in soil profile under natural conditions was conducted. One-dimensional dual-continuum model (S1D code) with semi-separate flow domains representing the soil matrix and the network of preferential pathways was used. A simple root water uptake model based on water-potential-gradient (WPG) formulation was applied. As demonstrated before [1], the WPG formulation - capable of simulating both the compensatory root water uptake (in situations when reduced uptake from dry layers is compensated by increased uptake from wetter layers), and the root-mediated hydraulic redistribution of soil water - enables simulation of more natural soil moisture distribution throughout the root zone. The potential effect on heat transport in a soil profile is the subject of the present study. [1] Vogel T., M. Dohnal, J. Dusek, J. Votrubova, and M. Tesar. 2013. Macroscopic modeling of plant water uptake in a forest stand involving root-mediated soil-water redistribution. Vadose Zone Journal, 12, 10.2136/vzj2012.0154. The research was supported by the Czech Science Foundation Project No. 14-15201J.

SIMULATION OF NEGATIVE PRESSURE WAVE PROPAGATION IN WATER PIPE NETWORK

Directory of Open Access Journals (Sweden)

Tang Van Lam

2017-11-01

Full Text Available Subject: factors such as pipe wall roughness, mechanical properties of pipe materials, physical properties of water affect the pressure surge in the water supply pipes. These factors make it difficult to analyze the transient problem of pressure evolution using simple programming language, especially in the studies that consider only the magnitude of the positive pressure surge with the negative pressure phase being neglected. Research objectives: determine the magnitude of the negative pressure in the pipes on the experimental model. The propagation distance of the negative pressure wave will be simulated by the valve closure scenarios with the help of the HAMMER software and it is compared with an experimental model to verify the quality the results. Materials and methods: academic version of the Bentley HAMMER software is used to simulate the pressure surge wave propagation due to closure of the valve in water supply pipe network. The method of characteristics is used to solve the governing equations of transient process of pressure change in the pipeline. This method is implemented in the HAMMER software to calculate the pressure surge value in the pipes. Results: the method has been applied for water pipe networks of experimental model, the results show the affected area of negative pressure wave from valve closure and thereby we assess the largest negative pressure that may appear in water supply pipes. Conclusions: the experiment simulates the water pipe network with a consumption node for various valve closure scenarios to determine possibility of appearance of maximum negative pressure value in the pipes. Determination of these values in real-life network is relatively costly and time-consuming but nevertheless necessary for identification of the risk of pipe failure, and therefore, this paper proposes using the simulation model by the HAMMER software. Initial calibration of the model combined with the software simulation results and

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

Science.gov (United States)

Juckem, Paul F.

2009-01-01

A regional, two-dimensional, areal ground-water-flow model was developed to simulate the ground-water-flow system and ground-water/surface-water interaction in the Rock River Basin. The model was developed by the U.S. Geological Survey (USGS), in cooperation with the Rock River Coalition. The objectives of the regional model were to improve understanding of the ground-water-flow system and to develop a tool suitable for evaluating the effects of potential regional water-management programs. The computer code GFLOW was used because of the ease with which the model can simulate ground-water/surface-water interactions, provide a framework for simulating regional ground-water-flow systems, and be refined in a stepwise fashion to incorporate new data and simulate ground-water-flow patterns at multiple scales. The ground-water-flow model described in this report simulates the major hydrogeologic features of the modeled area, including bedrock and surficial aquifers, ground-water/surface-water interactions, and ground-water withdrawals from high-capacity wells. The steady-state model treats the ground-water-flow system as a single layer with hydraulic conductivity and base elevation zones that reflect the distribution of lithologic groups above the Precambrian bedrock and a regionally significant confining unit, the Maquoketa Formation. In the eastern part of the Basin where the shale-rich Maquoketa Formation is present, deep ground-water flow in the sandstone aquifer below the Maquoketa Formation was not simulated directly, but flow into this aquifer was incorporated into the GFLOW model from previous work in southeastern Wisconsin. Recharge was constrained primarily by stream base-flow estimates and was applied uniformly within zones guided by regional infiltration estimates for soils. The model includes average ground-water withdrawals from 1997 to 2006 for municipal wells and from 1997 to 2005 for high-capacity irrigation, industrial, and commercial wells. In addition

Formulation and make-up of simulated concentrated water, high ionic content aqueous solution

International Nuclear Information System (INIS)

Gdowski, G.

1997-01-01

This procedure describes the formulation and make-up of Simulated Concentrated Water (SCW), a high-ionic-content water to be used for Activity E-20-50 Long-Term Corrosion Studies. This water has an ionic content which is nominally a factor of a thousand higher than that of representative waters at or near Yucca Mountain. Representative waters were chosen as J-13 well water [Harrar, 1990] and perched water at Yucca Mountain [Glassley, 1996]. J-13 well water is obtained from ground water that is in contact with the Topopah Spring tuff, which is the repository horizon rock. The perched water is located in the Topopah Spring tuff, but below the repository horizon and above the water table. A nominal thousand times higher ionic content was chosen to simulate the water that would result from the wetting of salts which have been previously deposited on a container surface

Water flow prediction for Membranes using 3D simulations with detailed morphology

KAUST Repository

Shi, Meixia

2015-04-01

The membrane morphology significantly influences membrane performance. For osmotically driven membrane processes, the morphology strongly affects the internal concentration polarization. Different membrane morphologies were generated by simulation and their influence on membrane performance was studied, using a 3D model. The simulation results were experimentally validated for two classical phase-inversion membrane morphologies: sponge- and finger-like structures. Membrane porosity and scanning electron microscopy image information were used as model input. The permeance results from the simulation fit well the experimentally measured permeances. Water permeances were predicted for different kinds of finger-like cavity membranes with different finger-like cavity lengths and various finger-like cavity sets, as well as for membranes with cylindrical cavities. The results provide realistic information on how to increase water permeance, and also illustrate that membrane’s complete morphology is important for the accurate water permeance evaluation. Evaluations only based on porosity might be misleading, and the new 3D simulation approach gives a more realistic representation.

Water flow prediction for Membranes using 3D simulations with detailed morphology

KAUST Repository

Shi, Meixia; Printsypar, Galina; Iliev, Oleg; Calo, Victor M.; Amy, Gary L.; Nunes, Suzana Pereira

2015-01-01

The membrane morphology significantly influences membrane performance. For osmotically driven membrane processes, the morphology strongly affects the internal concentration polarization. Different membrane morphologies were generated by simulation and their influence on membrane performance was studied, using a 3D model. The simulation results were experimentally validated for two classical phase-inversion membrane morphologies: sponge- and finger-like structures. Membrane porosity and scanning electron microscopy image information were used as model input. The permeance results from the simulation fit well the experimentally measured permeances. Water permeances were predicted for different kinds of finger-like cavity membranes with different finger-like cavity lengths and various finger-like cavity sets, as well as for membranes with cylindrical cavities. The results provide realistic information on how to increase water permeance, and also illustrate that membrane’s complete morphology is important for the accurate water permeance evaluation. Evaluations only based on porosity might be misleading, and the new 3D simulation approach gives a more realistic representation.

Penetration Evaluation of Explosively Formed Projectiles Through Air and Water Using Insensitive Munition: Simulative and Experimental Studies

Directory of Open Access Journals (Sweden)

M. Ahmed

2016-02-01

Full Text Available The process of formation, flying, penetration of explosively-formed projectiles (EFP and the effect of water on performance of the charge for underwater applications is simulated by Ansysis Autodyn 2D-Hydro code. The main objective of an explosively formed projectile designed for underwater applications is to disintegrate the target at longer standoff distances. In this paper we have simulated the explosively formed projectile from OFHC-Copper liner for 1200 conical angle. The Affect of water on the penetration of EFP is determined by simulations from Ansysis Autodyn 2-D Hydrocode and by varying depth of water from 1CD-5CD. The depth of penetration against steel target is measured experimentally. Flash X-Ray Radiography (FXR is used to capture EFP jet formation and its penetration against target is measured by depth of penetration experiments. Simulation results are compared with experimental results. The difference in simulated and experimental results for depth of penetration is about 7 mm, which lies within favorable range of error. The jet formation captured from FXR is quite clear and jet velocity determined from Flash X-ray radiography is the same as the ones obtained by using other high explosives. Therefore, it is indicated that Insensitive Munition (8701 can be utilized instead of Polymer Bonded Explosives (PBX for air and underwater environments with great reliability and without any hazard.

Improving SWAT for simulating water and carbon fluxes of forest ecosystems

International Nuclear Information System (INIS)

Yang, Qichun; Zhang, Xuesong

2016-01-01

As a widely used watershed model for assessing impacts of anthropogenic and natural disturbances on water quantity and quality, the Soil and Water Assessment Tool (SWAT) has not been extensively tested in simulating water and carbon fluxes of forest ecosystems. Here, we examine SWAT simulations of evapotranspiration (ET), net primary productivity (NPP), net ecosystem exchange (NEE), and plant biomass at ten AmeriFlux forest sites across the U.S. We identify unrealistic radiation use efficiency (Bio-E), large leaf to biomass fraction (Bio-LEAF), and missing phosphorus supply from parent material weathering as the primary causes for the inadequate performance of the default SWAT model in simulating forest dynamics. By further revising the relevant parameters and processes, SWAT's performance is substantially improved. Based on the comparison between the improved SWAT simulations and flux tower observations, we discuss future research directions for further enhancing model parameterization and representation of water and carbon cycling for forests. - Graphical abstract: Evaluating and improving SWAT simulations of water and carbon cycling over ten AmeriFlux sites across the United States. - Highlights: • The default forest parameterization in SWAT results in inadequate simulations of water and carbon. • Radiation use efficiency, leaf to biomass fraction, and parent material weathering processes are modified. • Revised SWAT provides improved simulations of evapotranspiration and net ecosystem exchange

Improving SWAT for simulating water and carbon fluxes of forest ecosystems

Energy Technology Data Exchange (ETDEWEB)

Yang, Qichun [Joint Global Change Research Institute, Pacific Northwest National Lab, College Park, MD 20740 (United States); Zhang, Xuesong, E-mail: xuesong.zhang@pnnl.gov [Joint Global Change Research Institute, Pacific Northwest National Lab, College Park, MD 20740 (United States); Great Lakes Bioenergy Research Center, Michigan State University, East Lansing, MI 48824 (United States)

2016-11-01

As a widely used watershed model for assessing impacts of anthropogenic and natural disturbances on water quantity and quality, the Soil and Water Assessment Tool (SWAT) has not been extensively tested in simulating water and carbon fluxes of forest ecosystems. Here, we examine SWAT simulations of evapotranspiration (ET), net primary productivity (NPP), net ecosystem exchange (NEE), and plant biomass at ten AmeriFlux forest sites across the U.S. We identify unrealistic radiation use efficiency (Bio-E), large leaf to biomass fraction (Bio-LEAF), and missing phosphorus supply from parent material weathering as the primary causes for the inadequate performance of the default SWAT model in simulating forest dynamics. By further revising the relevant parameters and processes, SWAT's performance is substantially improved. Based on the comparison between the improved SWAT simulations and flux tower observations, we discuss future research directions for further enhancing model parameterization and representation of water and carbon cycling for forests. - Graphical abstract: Evaluating and improving SWAT simulations of water and carbon cycling over ten AmeriFlux sites across the United States. - Highlights: • The default forest parameterization in SWAT results in inadequate simulations of water and carbon. • Radiation use efficiency, leaf to biomass fraction, and parent material weathering processes are modified. • Revised SWAT provides improved simulations of evapotranspiration and net ecosystem exchange.

The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study

Energy Technology Data Exchange (ETDEWEB)

Demontis, Pierfranco; Suffritti, Giuseppe B. [Dipartimento di Chimica e Farmacia, Università degli studi di Sassari, Sassari (Italy); Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di ricerca di Sassari, Via Vienna, 2, I-07100 Sassari (Italy); Gulín-González, Jorge [Grupo de Matemática y Física Computacionales, Universidad de las Ciencias Informáticas (UCI), Carretera a San Antonio de los Baños, Km 21/2, La Lisa, La Habana (Cuba); Masia, Marco [Dipartimento di Chimica e Farmacia, Università degli studi di Sassari, Sassari (Italy); Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di ricerca di Sassari, Via Vienna, 2, I-07100 Sassari (Italy); Istituto Officina dei Materiali del CNR, UOS SLACS, Via Vienna 2, 07100 Sassari (Italy); Sant, Marco [Dipartimento di Chimica e Farmacia, Università degli studi di Sassari, Sassari (Italy)

2015-06-28

In order to study the interplay between dynamical heterogeneities and structural properties of bulk liquid water in the temperature range 130–350 K, thus including the supercooled regime, we use the explicit trend of the distribution functions of some molecular properties, namely, the rotational relaxation constants, the atomic mean-square displacements, the relaxation of the cross correlation functions between the linear and squared displacements of H and O atoms of each molecule, the tetrahedral order parameter q and, finally, the number of nearest neighbors (NNs) and of hydrogen bonds (HBs) per molecule. Two different potentials are considered: TIP4P-Ew and a model developed in this laboratory for the study of nanoconfined water. The results are similar for the dynamical properties, but are markedly different for the structural characteristics. In particular, for temperatures higher than that of the dynamic crossover between “fragile” (at higher temperatures) and “strong” (at lower temperatures) liquid behaviors detected around 207 K, the rotational relaxation of supercooled water appears to be remarkably homogeneous. However, the structural parameters (number of NNs and of HBs, as well as q) do not show homogeneous distributions, and these distributions are different for the two water models. Another dynamic crossover between “fragile” (at lower temperatures) and “strong” (at higher temperatures) liquid behaviors, corresponding to the one found experimentally at T{sup ∗} ∼ 315 ± 5 K, was spotted at T{sup ∗} ∼ 283 K and T{sup ∗} ∼ 276 K for the TIP4P-Ew and the model developed in this laboratory, respectively. It was detected from the trend of Arrhenius plots of dynamic quantities and from the onset of a further heterogeneity in the rotational relaxation. To our best knowledge, it is the first time that this dynamical crossover is detected in computer simulations of bulk water. On the basis of the simulation results, the possible

Supercritical water: On a road from CFD to NPP simulations

International Nuclear Information System (INIS)

Rintala, Lauri; Danielyan, Davit; Salomaa, Rainer

2010-01-01

The Fission and Radiation Physics Group at the Aalto University is contributing to the Finnish SCWR activities within the GEN4FIN-network. Our research involves reactor core thermal hydraulics, and in particular, heat transfer phenomena in supercritical water including both theoretical studies and simulations with APROS and OpenFOAM. APROS is a software applicable to full-scale power plant simulations and OpenFOAM an open source CFD code. The complicated heat transfer in the supercritical region is a very challenging problem for the design of SCWRs and their safety assessment. The steam tables of APROS have been extended to the supercritical region and their functionality has been tested with, e.g. blowdown simulations where the transient is rapid, hence mainly challenging for numerical stability whereas heat transfer has negligible effects. Numerous different heat correlations for supercritical water have been suggested , but simulations of benchmark experiments have shown that for instance fuel clad temperatures generally cannot be described sufficiently accurately. This discrepancy has been encountered in several process simulation codes. The largest errors occur near the pseudo critical line, during the heat transfer deterioration. It turns out that the physics in supercritical water is clearly more intricate than in ordinary boiling heat transfer where rather satisfactory heat transfer correlations are available. Full 3D CFD calculations allow a better description of various aspects of heat transfer in the supercritical region, i.e., effects arising from turbulence , buoyancy , varying material properties etc. On the other hand, CFD calculations are not feasible for plant-scale simulations. We have selected some simplified geometries and parameter ranges to study SCW heat transfer in a reactor. Old experiments have been calculated with satisfactory results with OpenFOAM to check its validity. A steady state case of heat transfer in a circular pipe with upward

Formulation and make-up of simulate dilute water, low ionic content aqueous solution

International Nuclear Information System (INIS)

Gdowski, G.

1997-01-01

This procedure describes the formulation and make-up of Simulated Dilute Water (SOW), a low-ionic-content water to be used for Activity E-20-50, Long-Term Corrosion Studies. This water has an ionic content which is nominally a factor of ten higher than that of representative waters at or near Yucca Mountain. Representative waters were chosen as J-13 well water [Harrar, 1990] and perched water at Yucca Mountain [Glassley, 1996]. J-13 well water is obtained from ground water that is in contact with the Topopah Spring tuff, which is the repository horizon rock. The perched water is located in the Topopah Spring tuff, but below the repository horizon and above the water table. A nominal times ten higher ionic content was chosen to simulate the effect of ionic concentrating due to elevated temperature water flowing through fractures where salts and minerals have been deposited due to evaporation and boiling

Computer simulation of the NASA water vapor electrolysis reactor

Science.gov (United States)

Bloom, A. M.

1974-01-01

The water vapor electrolysis (WVE) reactor is a spacecraft waste reclamation system for extended-mission manned spacecraft. The WVE reactor's raw material is water, its product oxygen. A computer simulation of the WVE operational processes provided the data required for an optimal design of the WVE unit. The simulation process was implemented with the aid of a FORTRAN IV routine.

A Water Temperature Simulation Model for Rice Paddies With Variable Water Depths

Science.gov (United States)

Maruyama, Atsushi; Nemoto, Manabu; Hamasaki, Takahiro; Ishida, Sachinobu; Kuwagata, Tsuneo

2017-12-01

A water temperature simulation model was developed to estimate the effects of water management on the thermal environment in rice paddies. The model was based on two energy balance equations: for the ground and for the vegetation, and considered the water layer and changes in the aerodynamic properties of its surface with water depth. The model was examined with field experiments for water depths of 0 mm (drained conditions) and 100 mm (flooded condition) at two locations. Daily mean water temperatures in the flooded condition were mostly higher than in the drained condition in both locations, and the maximum difference reached 2.6°C. This difference was mainly caused by the difference in surface roughness of the ground. Heat exchange by free convection played an important role in determining water temperature. From the model simulation, the temperature difference between drained and flooded conditions was more apparent under low air temperature and small leaf area index conditions; the maximum difference reached 3°C. Most of this difference occurred when the range of water depth was lower than 50 mm. The season-long variation in modeled water temperature showed good agreement with an observation data set from rice paddies with various rice-growing seasons, for a diverse range of water depths (root mean square error of 0.8-1.0°C). The proposed model can estimate water temperature for a given water depth, irrigation, and drainage conditions, which will improve our understanding of the effect of water management on plant growth and greenhouse gas emissions through the thermal environment of rice paddies.

A MODFLOW Infiltration Device Package for Simulating Storm Water Infiltration.

Science.gov (United States)

Jeppesen, Jan; Christensen, Steen

2015-01-01

This article describes a MODFLOW Infiltration Device (INFD) Package that can simulate infiltration devices and their two-way interaction with groundwater. The INFD Package relies on a water balance including inflow of storm water, leakage-like seepage through the device faces, overflow, and change in storage. The water balance for the device can be simulated in multiple INFD time steps within a single MODFLOW time step, and infiltration from the device can be routed through the unsaturated zone to the groundwater table. A benchmark test shows that the INFD Package's analytical solution for stage computes exact results for transient behavior. To achieve similar accuracy by the numerical solution of the MODFLOW Surface-Water Routing (SWR1) Process requires many small time steps. Furthermore, the INFD Package includes an improved representation of flow through the INFD sides that results in lower infiltration rates than simulated by SWR1. The INFD Package is also demonstrated in a transient simulation of a hypothetical catchment where two devices interact differently with groundwater. This simulation demonstrates that device and groundwater interaction depends on the thickness of the unsaturated zone because a shallow groundwater table (a likely result from storm water infiltration itself) may occupy retention volume, whereas a thick unsaturated zone may cause a phase shift and a change of amplitude in groundwater table response to a change of infiltration. We thus find that the INFD Package accommodates the simulation of infiltration devices and groundwater in an integrated manner on small as well as large spatial and temporal scales. © 2014, National Ground Water Association.

Spontaneous assembly of HSP90 inhibitors at water/octanol interface: A molecular dynamics simulation study

Science.gov (United States)

Zolghadr, Amin Reza; Boroomand, Samaneh

2017-02-01

Drug absorption at an acceptable dose depends on the pair of solubility and permeability. There are many potent therapeutics that are not active in vivo, presumably due to the lack of capability to cross the cell membrane. Molecular dynamics simulation of radicicol, diol-radicicol, cyclopropane-radicicol and 17-DMAG were performed at water/octanol interface to suggest interfacial activity as a physico-chemical characteristic of these heat shock protein 90 (HSP90) inhibitors. We have observed that orally active HSP90 inhibitors form aggregates at the water/octanol and DPPC-lipid/water interfaces by starting from an initial configuration with HSP90 inhibitors embedded in the water matrix.

Pump-stopping water hammer simulation based on RELAP5

International Nuclear Information System (INIS)

Yi, W S; Jiang, J; Li, D D; Lan, G; Zhao, Z

2013-01-01

RELAP5 was originally designed to analyze complex thermal-hydraulic interactions that occur during either postulated large or small loss-of-coolant accidents in PWRs. However, as development continued, the code was expanded to include many of the transient scenarios that might occur in thermal-hydraulic systems. The fast deceleration of the liquid results in high pressure surges, thus the kinetic energy is transformed into the potential energy, which leads to the temporary pressure increase. This phenomenon is called water hammer. Generally water hammer can occur in any thermal-hydraulic systems and it is extremely dangerous for the system when the pressure surges become considerably high. If this happens and when the pressure exceeds the critical pressure that the pipe or the fittings along the pipeline can burden, it will result in the failure of the whole pipeline integrity. The purpose of this article is to introduce the RELAP5 to the simulation and analysis of water hammer situations. Based on the knowledge of the RELAP5 code manuals and some relative documents, the authors utilize RELAP5 to set up an example of water-supply system via an impeller pump to simulate the phenomena of the pump-stopping water hammer. By the simulation of the sample case and the subsequent analysis of the results that the code has provided, we can have a better understand of the knowledge of water hammer as well as the quality of the RELAP5 code when it's used in the water-hammer fields. In the meantime, By comparing the results of the RELAP5 based model with that of other fluid-transient analysis software say, PIPENET. The authors make some conclusions about the peculiarity of RELAP5 when transplanted into water-hammer research and offer several modelling tips when use the code to simulate a water-hammer related case

Pump-stopping water hammer simulation based on RELAP5

Science.gov (United States)

Yi, W. S.; Jiang, J.; Li, D. D.; Lan, G.; Zhao, Z.

2013-12-01

RELAP5 was originally designed to analyze complex thermal-hydraulic interactions that occur during either postulated large or small loss-of-coolant accidents in PWRs. However, as development continued, the code was expanded to include many of the transient scenarios that might occur in thermal-hydraulic systems. The fast deceleration of the liquid results in high pressure surges, thus the kinetic energy is transformed into the potential energy, which leads to the temporary pressure increase. This phenomenon is called water hammer. Generally water hammer can occur in any thermal-hydraulic systems and it is extremely dangerous for the system when the pressure surges become considerably high. If this happens and when the pressure exceeds the critical pressure that the pipe or the fittings along the pipeline can burden, it will result in the failure of the whole pipeline integrity. The purpose of this article is to introduce the RELAP5 to the simulation and analysis of water hammer situations. Based on the knowledge of the RELAP5 code manuals and some relative documents, the authors utilize RELAP5 to set up an example of water-supply system via an impeller pump to simulate the phenomena of the pump-stopping water hammer. By the simulation of the sample case and the subsequent analysis of the results that the code has provided, we can have a better understand of the knowledge of water hammer as well as the quality of the RELAP5 code when it's used in the water-hammer fields. In the meantime, By comparing the results of the RELAP5 based model with that of other fluid-transient analysis software say, PIPENET. The authors make some conclusions about the peculiarity of RELAP5 when transplanted into water-hammer research and offer several modelling tips when use the code to simulate a water-hammer related case.

Comparison of tritium concentrations in rainwater, simulated infiltrating water, and groundwater

International Nuclear Information System (INIS)

Ishii, Yoshiyuki; Saito, Masaaki; Imaizumi, Hiroshi; Kato, Norio; Kitaoka, Koichi

2014-01-01

The tritium concentration in initial groundwater(i.e., freshly infiltrating rainwater) is necessary for groundwater dating. We collected simulated infiltrating water as the initial groundwater and examined its characteristics for tritium concentration. First, in Tokyo, the tritium concentration of simulated infiltrating water was compared with that of rainwater, atmospheric moisture, groundwater, spring water, and sap water. While rainwater, atmospheric moisture, and simulated infiltrating water remarkably changed month-to-month or with every rainfall event, groundwater and spring water were nearly constant throughout the year. Second, we collected the simulated infiltrating water monthly at four sampling sites widely dispersed across Japan(i.e., Sapporo, Niigata, Tokyo, and Matsuyama) from 2004 to 2010. Sapporo and Niigata showed high tritium concentrations as compared with the relatively low concentrations in Tokyo and Matsuyama. These results indicate that we can obtain annual maximum and minimum concentrations at each site, and that we can estimate the tritium concentration in initial groundwater at each site by using a mixing model composed of these maximum and minimum concentrations. (author)

Effect of surface hydrophobicity on the dynamics of water at the nanoscale confinement: A molecular dynamics simulation study

International Nuclear Information System (INIS)

Choudhury, Niharendu

2013-01-01

Highlights: • We present atomistic MD simulation of water confined between two paraffin-like plates. • Effect of plate hydrophobicity on the confined water dynamics is investigated. • Diffusivity of confined water is calculated from mean squared displacements. • Rotational dynamics of the confined water has bimodal nature of relaxation. • Monotonic dependence of translational and rotational dynamics on hydrophobicity. - Abstract: We present detailed molecular dynamics simulations of water in and around a pair of plates immersed in water to investigate the effect of degree of hydrophobicity or hydrophilicity of the plates on dynamics of water confined between the two plates. The nature of the plate has been tuned from hydrophobic to hydrophilic and vice versa by varying plate-water dispersion interaction. Analyses of the translational dynamics as performed by calculating mean squared displacements of the confined water reveal a monotonically decreasing trend of the diffusivity with increasing hydrophilicity of the plates. Orientational dynamics of the confined water also follows the same monotonic trend. Although orientational time constant almost does not change with the increase of plate-water dispersion interaction in the hydrophobic regime corresponding to the smaller plate-water attraction, it changes considerably in the hydrophilic regime corresponding to larger plate-water dispersion interactions

Identification and simulation for steam generator water level based on Kalman Filter

International Nuclear Information System (INIS)

Deng Chen; Zhang Qinshun

2008-01-01

In order to effectively control the water level of the steam generator (SG), this paper has set about the state-observer theory in modern control and put forward a method to detect the 'false water level' based on Kalman Filter. Kalman Filter is a efficient tool to estimate state-variable by measured value including noise. For heavy measurement noise of steam flow, constructing a 'false water level' observer by Kalman Filter could availably obtain state variable of 'false water level'. The simulation computing for the dynamics characteristic of nuclear SG water level process under several typically running power was implemented by employing the simulation model. The result shows that the simulation model accurately identifies the 'false water level' produced in the reverse thermal-dynamic effects of nuclear SG water level process. The simulation model can realize the precise analysis of dynamics characteristic for the nuclear SG water level process. It can provide a kind of new ideas for the 'false water level' detecting of SG. (authors)

Simulation Games: The Future of Water Resources Education and Management?

Science.gov (United States)

Castilla Rho, J. C.; Mariethoz, G.; Rojas, R. F.; Andersen, M. S.; Kelly, B. F.; Holley, C.

2014-12-01

Scientists rely on models of the water cycle to describe and predict problems of water scarcity in a changing climate, and to suggest adaptation strategies for securing future water needs. Yet these models are too often complicated for managers, the general public and for students to understand. Simpler modelling environments will help with finding solutions by engaging a broader segment of the population. Such environments will enable education at the earliest stages and collective action. I propose that simulation games can be an effective communication platform between scientists and 'non-experts' and that such games will shed light on problems of pollution and overuse of water resources. In the same way as pilots use flight simulators to become proficient at flying aircraft, simulation games—if underpinned by good science—can be used to educate the public, students and managers about how to best manage our water resources. I aim to motivate young scientists to think about using games to advance water education and management.

The study of production performance of water heater manufacturing by using simulation method

Science.gov (United States)

Iqbal, M.; Bamatraf, OAA; Tadjuddin, M.

2018-02-01

In industrial companies, as demand increases, decision-making to increase production becomes difficult due to the complexity of the model systems. Companies are trying to find the optimum methods to tackle such problems so that resources are utilized and production is increased. One line system of a manufacturing company in Malaysia was considered in this research. The Company produces several types of water heater and each type went into many processes, which was divided into twenty six sections. Each section has several operations. The main type of the product was 10G water heater which is produced most compare to other types, hence it was taken under consideration to be studied in this research. It was difficult to find the critical section that could improve the productions of the company. This research paper employed Delmia Quest software, Distribution Analyser software and Design of Experiment (DOE software) to simulate one model system taken from the company to be studied and to find the critical section that will improve the production system. As a result, assembly of inner and outer tank section were found to be the bottleneck section. Adding one section to the bottleneck increases the production rate by four products a day. The buffer size is determined by the experiment was six items.

Molecular dynamics simulation of heat transfer through a water layer between two platinum slabs

International Nuclear Information System (INIS)

Iype, E; Arlemark, E J; Nedea, S V; Rindt, C C M; Zondag, H A

2012-01-01

Heat transfer through micro channels is being investigated due to its importance in micro channel cooling applications. Molecular dynamics simulation is regarded as a potential tool for studying such microscopic phenomena in detail. However, the applicability of molecular dynamics method is limited due to scarcely known inter atomic interactions involved in complex fluids. In this study we use an empirical force field (ReaxFF), which is parameterized using accurate quantum chemical simulation results for water, to simulate heat transfer phenomena through a layer of water confined between two platinum slabs. The model for water seems to reproduce the macroscopic properties such as density, radial distribution function and diffusivity quite well. The heat transfer phenomena through a channel filled with water, which is confined by two platinum (100) surfaces are studied using ReaxFF. The model accurately predicts the formation of surface mono-layer. The heat transfer analysis shows temperature jumps near the walls which are creating significant heat transfer resistances. A low bulk density in the channel creates a multi-phase region with vapor transport in the region.

Irrigation water policy analysis using a business simulation game

Science.gov (United States)

Buchholz, M.; Holst, G.; Musshoff, O.

2016-10-01

Despite numerous studies on farmers' responses to changing irrigation water policies, uncertainties remain about the potential of water pricing schemes and water quotas to reduce irrigation. Thus far, policy impact analysis is predominantly based upon rational choice models that assume behavioral assumptions, such as a perfectly rational profit-maximizing decision maker. Also, econometric techniques are applied which could lack internal validity due to uncontrolled field data. Furthermore, such techniques are not capable of identifying ill-designed policies prior to their implementation. With this in mind, we apply a business simulation game for ex ante policy impact analysis of irrigation water policies at the farm level. Our approach has the potential to reveal the policy-induced behavioral change of the participants in a controlled environment. To do so, we investigate how real farmers from Germany, in an economic experiment, respond to a water pricing scheme and a water quota intending to reduce irrigation. In the business simulation game, the participants manage a "virtual" cash-crop farm for which they make crop allocation and irrigation decisions during several production periods, while facing uncertain product prices and weather conditions. The results reveal that a water quota is able to reduce mean irrigation applications, while a water pricing scheme does not have an impact, even though both policies exhibit equal income effects for the farmers. However, both policies appear to increase the variation of irrigation applications. Compared to a perfectly rational profit-maximizing decision maker, the participants apply less irrigation on average, both when irrigation is not restricted and when a water pricing scheme applies. Moreover, the participants' risk attitude affects the irrigation decisions.

Simulating partially illegal markets of private tanker water providers on the country level: A multi-agent, hydroeconomic case-study of Jordan

Science.gov (United States)

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

2016-12-01

In arid countries around the world, markets of private small-scale water providers, mostly delivering water via tanker trucks, have emerged to balance the shortcomings of public water supply systems. While these markets can provide substantial contributions to meeting customers' water demands, they often partially rely on illegal water abstractions, thus imposing an unregulated and unmonitored strain on ground and surface water resources. Despite their important impacts on water users' welfare and resource sustainability, these markets are still poorly understood. We use a multi-agent, hydroeconomic simulation model, developed as part of the Jordan Water Project, to investigate the role of these markets in a country-wide case-study of Jordan. Jordan's water sector is characterized by a severe and growing scarcity of water resources, high intermittency in the public water network, and a strongly increasing demand due to an unprecedented refugee crisis. The tanker water market serves an important role in providing water from rural wells to households and commercial enterprises, especially during supply interruptions. In order to overcome the lack of direct data about this partially illegal market, we simulate demand and supply for tanker water. The demand for tanker water is conceptualized as a residual demand, remaining after a water user has depleted all available cheap and qualitatively reliable piped water. It is derived from residential and commercial demand functions on the basis of survey data. Tanker water supply is determined by farm simulation models calculating the groundwater pumping cost and the agricultural opportunity cost of tanker water. A market algorithm is then used to match rural supplies with users' demands, accounting for survey data on tanker operators' transport costs and profit expectations. The model is used to gain insights into the size of the tanker markets in all 89 subdistricts of Jordan and their responsiveness to various policy

Methane hydrate dissociation using inverted five-spot water flooding method in cubic hydrate simulator

International Nuclear Information System (INIS)

Li, Gang; Li, Xiao-Sen; Li, Bo; Wang, Yi

2014-01-01

The combination forms of the hydrate dissociation methods in different well systems are divided into 6 main patterns. Dissociation processes of methane hydrate in porous media using the inverted five-spot water flooding method (Pattern 4) are investigated by the experimental observation and numerical simulation. In situ methane hydrate is synthesized in the Cubic Hydrate Simulator (CHS), a 5.832-L cubic reactor. A center vertical well is used as the hot water injection well, while the four vertical wells at the corner are the gas and water production wells. The gas production begins simultaneously with the hot water injection, while after approximately 20 min of compression, the water begins to be produced. One of the common characteristics of the inverted five-spot water flooding method is that both the gas and water production rates decrease with the reduction of the hydrate dissociation rate. The evaluation of the energy efficiency ratio might indicate the inverted five-spot water flooding as a promising gas producing method from the hydrate reservoir. - Highlights: • A three-dimensional 5.8-L cubic pressure vessel is developed. • Gas production of hydrate using inverted five-spot flooding method is studied. • Water/gas production rate and energy efficiency ratio are evaluated. • Temperature distributions of numerical simulation and experiment agree well. • Hydrate dissociation process is a moving boundary problem in this study

The millennium water vapour drop in chemistry–climate model simulations

Directory of Open Access Journals (Sweden)

S. Brinkop

2016-07-01

Full Text Available This study investigates the abrupt and severe water vapour decline in the stratosphere beginning in the year 2000 (the "millennium water vapour drop" and other similarly strong stratospheric water vapour reductions by means of various simulations with the state-of-the-art Chemistry-Climate Model (CCM EMAC (ECHAM/MESSy Atmospheric Chemistry Model. The model simulations differ with respect to the prescribed sea surface temperatures (SSTs and whether nudging is applied or not. The CCM EMAC is able to most closely reproduce the signature and pattern of the water vapour drop in agreement with those derived from satellite observations if the model is nudged. Model results confirm that this extraordinary water vapour decline is particularly obvious in the tropical lower stratosphere and is related to a large decrease in cold point temperature. The drop signal propagates under dilution to the higher stratosphere and to the poles via the Brewer–Dobson circulation (BDC. We found that the driving forces for this significant decline in water vapour mixing ratios are tropical sea surface temperature (SST changes due to a coincidence with a preceding strong El Niño–Southern Oscillation event (1997/1998 followed by a strong La Niña event (1999/2000 and supported by the change of the westerly to the easterly phase of the equatorial stratospheric quasi-biennial oscillation (QBO in 2000. Correct (observed SSTs are important for triggering the strong decline in water vapour. There are indications that, at least partly, SSTs contribute to the long period of low water vapour values from 2001 to 2006. For this period, the specific dynamical state of the atmosphere (overall atmospheric large-scale wind and temperature distribution is important as well, as it causes the observed persistent low cold point temperatures. These are induced by a period of increased upwelling, which, however, has no corresponding pronounced signature in SSTs anomalies in the tropics

Multiscale simulation of water flow past a C540 fullerene

DEFF Research Database (Denmark)

Walther, Jens Honore; Praprotnik, Matej; Kotsalis, Evangelos M.

2012-01-01

We present a novel, three-dimensional, multiscale algorithm for simulations of water flow past a fullerene. We employ the Schwarz alternating overlapping domain method to couple molecular dynamics (MD) of liquid water around the C540 buckyball with a Lattice–Boltzmann (LB) description for the Nav......We present a novel, three-dimensional, multiscale algorithm for simulations of water flow past a fullerene. We employ the Schwarz alternating overlapping domain method to couple molecular dynamics (MD) of liquid water around the C540 buckyball with a Lattice–Boltzmann (LB) description...

Numerical simulation of water flow in lysimeters; Numerische Simulation des Wasserflusses in Lysimetern

Energy Technology Data Exchange (ETDEWEB)

Honisch, M.; Klotz, D. [GSF - Forschungszentrum fuer Umwelt und Gesundheit GmbH, Neuherberg (Germany). Inst. fuer Hydrologie

1999-02-01

A small-scale lysimeter plant on the premises of GSF has been dedicated to the study of water movement in sediments of Quaternary and Tertiary origin. The purpose of the present study was to describe water transport and non-reactive transport in the lysimeters under transient conditions and test the suitability of the numerical simulation programme Hydrus-2D for the unsaturated zone. The hydraulic characteristics and dispersiveness parameters were derived from earlier studies. The validity of these values was determined on the basis of a tracer experiment using the ideal tracer tritium water. [Deutsch] Zur Charakterisierung der Wasserbewegung in Sedimenten quartaeren und tertiaeren Ursprungs wird auf dem Gelaende der GSF eine Kleinlysimeteranlage betrieben. Ziel der vorliegenden Untersuchung war es, den Wasserfluss und nicht-reaktiven Transport in den Saeulen unter transienten Bedingungen zu beschreiben und hierbei die Eignung des numerischen Simulationsprogramms Hydrus-2D fuer die ungesaettigte Zone zu ueberpruefen. Die hydraulischen Kenngroessen und Dispersivitaetsparameter waren aus frueheren Untersuchungen abzuleiten. Die offene Frage hinsichtlich der Validitaet dieser Werte sollte auf der Grundlage eines Tracerexperiments mit tritiiertem Wasser als idealem Tracer ueberprueft werden. (orig.)

Field Test Design Simulations of Pore-Water Extraction for the SX Tank Farm

Energy Technology Data Exchange (ETDEWEB)

Truex, Michael J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Oostrom, Martinus [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2013-09-01

A proof of principle test of pore water extraction is being performed by Washington River Protection Solutions for the U.S. Department of Energy, Office of River Protection. This test is being conducted to meet the requirements of Hanford Federal Facility Agreement and Consent Order (HFFACO) (Ecology et al. 1989) Milestone M 045-20, and is described in RPP-PLAN-53808, 200 West Area Tank Farms Interim Measures Investigation Work Plan. To support design of this test, numerical simulations were conducted to help define equipment and operational parameters. The modeling effort builds from information collected in laboratory studies and from field characterization information collected at the test site near the Hanford Site 241-SX Tank Farm. Numerical simulations were used to evaluate pore-water extraction performance as a function of the test site properties and for the type of extraction well configuration that can be constructed using the direct-push installation technique. Output of simulations included rates of water and soil-gas production as a function of operational conditions for use in supporting field equipment design. The simulations also investigated the impact of subsurface heterogeneities in sediment properties and moisture distribution on pore-water extraction performance. Phenomena near the extraction well were also investigated because of their importance for pore-water extraction performance.

Simulating water hammer with corrective smoothed particle method

NARCIS (Netherlands)

Hou, Q.; Kruisbrink, A.C.H.; Tijsseling, A.S.; Keramat, A.

2012-01-01

The corrective smoothed particle method (CSPM) is used to simulate water hammer. The spatial derivatives in the water-hammer equations are approximated by a corrective kernel estimate. For the temporal derivatives, the Euler-forward time integration algorithm is employed. The CSPM results are in

Adaptive resolution simulation of an atomistic protein in MARTINI water

International Nuclear Information System (INIS)

Zavadlav, Julija; Melo, Manuel Nuno; Marrink, Siewert J.; Praprotnik, Matej

2014-01-01

We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic water around the protein with mesoscopic water, where four water molecules are represented with one coarse-grained bead, farther away. We circumvent the difficulties that arise from coupling to the coarse-grained model via a 4-to-1 molecule coarse-grain mapping by using bundled water models, i.e., we restrict the relative movement of water molecules that are mapped to the same coarse-grained bead employing harmonic springs. The water molecules change their resolution from four molecules to one coarse-grained particle and vice versa adaptively on-the-fly. Having performed 15 ns long molecular dynamics simulations, we observe within our error bars no differences between structural (e.g., root-mean-squared deviation and fluctuations of backbone atoms, radius of gyration, the stability of native contacts and secondary structure, and the solvent accessible surface area) and dynamical properties of the protein in the adaptive resolution approach compared to the fully atomistically solvated model. Our multiscale model is compatible with the widely used MARTINI force field and will therefore significantly enhance the scope of biomolecular simulations

Molecular simulation of the water-triolein-oleic acid mixture: Local structure and thermodynamic properties

Science.gov (United States)

Couallier, E.; Riaublanc, A.; David Briand, E.; Rousseau, B.

2018-05-01

An artificial oil-in-water emulsion analogous to those found in bioresources or food matrices is simulated and studied experimentally. It is composed of one of the major natural free fatty acids (the oleic acid, OA) and the corresponding triacylglyceride (trioleic glyceride, or triolein, GTO). Because of the large time and length scales involved, the molecular simulations are done with the Martini force field, a coarse-grained model. This allowed us to study the water-OA-GTO system at different compositions with more than 20 000 molecules and up to 2 μs. Interfacial tension was measured using the pendant drop method and compared with molecular simulation results. We observe very good agreement at high OA concentrations and deviations up to 15% at low OA concentrations. The water solubility in the lipid phase is in fair agreement with experiments, between 0.03 and 0.32 mol/l, rising with the OA content. The area occupied by OA and GTO at the interface between water and the pure product fitted with experimental data (AOA = 36.6 Å2 and AGTO = 152.1 Å2). The consistency between simulation and experimental results allowed a structural analysis of the interface. A bilayer structure of the lipids at the water/oil interface is proposed, containing preferentially oleic acid but also triolein. Through all these results, the usefulness of coarse-grained simulation for the description of water-oil interfacial organization is demonstrated. This method will be used later to bring local information on the organization of target compounds, necessary in biomass fractionation processes or food additive formulations, for example.

Preliminary Computational Fluid Dynamics (CFD) Simulation of EIIB Push Barge in Shallow Water

Science.gov (United States)

Beneš, Petr; Kollárik, Róbert

2011-12-01

This study presents preliminary CFD simulation of EIIb push barge in inland conditions using CFD software Ansys Fluent. The RANSE (Reynolds Averaged Navier-Stokes Equation) methods are used for the viscosity solution of turbulent flow around the ship hull. Different RANSE methods are used for the comparison of their results in ship resistance calculations, for selecting the appropriate and removing inappropriate methods. This study further familiarizes on the creation of geometrical model which considers exact water depth to vessel draft ratio in shallow water conditions, grid generation, setting mathematical model in Fluent and evaluation of the simulations results.

Simulation of ground-water flow and land subsidence in the Antelope Valley ground-water basin, California

Science.gov (United States)

Leighton, David A.; Phillips, Steven P.

2003-01-01

ground-water development have eliminated the natural sources of discharge, and pumping for agricultural and urban uses have become the primary source of discharge from the ground-water system. Infiltration of return flows from agricultural irrigation has become an important source of recharge to the aquifer system. The ground-water flow model of the basin was discretized horizontally into a grid of 43 rows and 60 columns of square cells 1 mile on a side, and vertically into three layers representing the upper, middle, and lower aquifers. Faults that were thought to act as horizontal-flow barriers were simulated in the model. The model was calibrated to simulate steady-state conditions, represented by 1915 water levels and transient-state conditions during 1915-95 using water-level and subsidence data. Initial estimates of the aquifer-system properties and stresses were obtained from a previously published numerical model of the Antelope Valley ground-water basin; estimates also were obtained from recently collected hydrologic data and from results of simulations of ground-water flow and land subsidence models of the Edwards Air Force Base area. Some of these initial estimates were modified during model calibration. Ground-water pumpage for agriculture was estimated on the basis of irrigated crop acreage and crop consumptive-use data. Pumpage for public supply, which is metered, was compiled and entered into a database used for this study. Estimated annual pumpage peaked at 395,000 acre-feet (acre-ft) in 1952 and then declined because of declining agricultural production. Recharge from irrigation-return flows was estimated to be 30 percent of agricultural pumpage; the irrigation-return flows were simulated as recharge to the regional water table 10 years following application at land surface. The annual quantity of natural recharge initially was based on estimates from previous studies. During model calibration, natural recharge was reduced from the initial

Monte-Carlo simulation of the SL-ELEKTA-20 medical linear accelerator. Dosimetric study of a water phantom

International Nuclear Information System (INIS)

Thiam, Ch. O.

2003-06-01

In radiotherapy, it is essential to have a precise knowledge of the dose delivered in the target volume and the neighbouring critical organs. To be usable clinically, the models of calculation must take into account the exact characteristics of the beams used and the densities of fabrics. Today we can use sophisticated irradiation techniques and get a more precise assessment of the dose and with a better knowledge of its distribution. Thus in this report, will be detailed a simulation of the head of irradiation of accelerator SL-ELEKTA-20 in electrons mode and a dosimetric study of a water phantom. This study is carried out with the code of simulation Monte Carlo GATE adapted for applications of medical physics; the results are compared with the data obtained by the anticancer center 'Jean Perrin' on a similar accelerator. (author)

Integrating Water Supply Constraints into Irrigated Agricultural Simulations of California

Science.gov (United States)

Winter, Jonathan M.; Young, Charles A.; Mehta, Vishal K.; Ruane, Alex C.; Azarderakhsh, Marzieh; Davitt, Aaron; McDonald, Kyle; Haden, Van R.; Rosenzweig, Cynthia E.

2017-01-01

Simulations of irrigated croplands generally lack key interactions between water demand from plants and water supply from irrigation systems. We coupled the Water Evaluation and Planning system (WEAP) and Decision Support System for Agrotechnology Transfer (DSSAT) to link regional water supplies and management with field-level water demand and crop growth. WEAP-DSSAT was deployed and evaluated over Yolo County in California for corn, rice, and wheat. WEAP-DSSAT is able to reproduce the results of DSSAT under well-watered conditions and reasonably simulate observed mean yields, but has difficulty capturing yield interannual variability. Constraining irrigation supply to surface water alone reduces yields for all three crops during the 1987-1992 drought. Corn yields are reduced proportionally with water allocation, rice yield reductions are more binary based on sufficient water for flooding, and wheat yields are least sensitive to irrigation constraints as winter wheat is grown during the wet season.

Simulation of water quality for Salt Creek in northeastern Illinois

Science.gov (United States)

Melching, Charles S.; Chang, T.J.

1996-01-01

Water-quality processes in the Salt Creek watershed in northeastern Illinois were simulated with a computer model. Selected waste-load scenarios for 7-day, 10-year low-flow conditions were simulated in the stream system. The model development involved the calibration of the U.S. Environmental Protection Agency QUAL2E model to water-quality constituent concentration data collected by the Illinois Environmental Protection Agency (IEPA) for a diel survey on August 29-30, 1995, and the verification of this model with water-quality constituent concentration data collected by the IEPA for a diel survey on June 27-28, 1995. In-stream measurements of sediment oxygen demand rates and carbonaceous biochemical oxygen demand (CBOD) decay rates by the IEPA and traveltime and reaeration-rate coefficients by the U.S. Geological Survey facilitated the development of a model for simulation of water quality in the Salt Creek watershed. In general, the verification of the calibrated model increased confidence in the utility of the model for water-quality planning in the Salt Creek watershed. However, the model was adjusted to better simulate constituent concentrations measured during the June 27-28, 1995, diel survey. Two versions of the QUAL2E model were utilized to simulate dissolved oxygen (DO) concentrations in the Salt Creek watershed for selected effluent discharge and concentration scenarios for water-quality planning: (1) the QUAL2E model calibrated to the August 29-30, 1995, diel survey, and (2) the QUAL2E model adjusted to the June 27-28, 1995, diel survey. The results of these simulations indicated that the QUAL2E model adjusted to the June 27-28, 1995, diel survey simulates reliable information for water-quality planning. The results of these simulations also indicated that to maintain DO concentrations greater than 5 milligrams per liter (mg/L) throughout most of Salt Creek for 7-day, 10-year low-flow conditions, the sewage-treatment plants (STP's) must discharge

Cerenkov radiation simulation in the Auger water ground detector

International Nuclear Information System (INIS)

Le Van Ngoc; Vo Van Thuan; Dang Quang Thieu

2003-01-01

The simulation of response of the Auger water Cerenkov ground detector to atmospheric shower muons in practically needed for the experimental research of cosmic rays at extreme energies. We consider here a simulation model for the process of emission and diffusion of Cerenkov photons concerned with muons moving through the detector volume with the velocity greater than the phase velocity of light in the water on purpose to define photons producing signal in the detector. (author)

Eco-hydrological process simulations within an integrated surface water-groundwater model

DEFF Research Database (Denmark)

Butts, Michael; Loinaz, Maria Christina; Bauer-Gottwein, Peter

2014-01-01

Integrated water resources management requires tools that can quantify changes in groundwater, surface water, water quality and ecosystem health, as a result of changes in catchment management. To address these requirements we have developed an integrated eco-hydrological modelling framework...... that allows hydrologists and ecologists to represent the complex and dynamic interactions occurring between surface water, ground water, water quality and freshwater ecosystems within a catchment. We demonstrate here the practical application of this tool to two case studies where the interaction of surface...... water and ground water are important for the ecosystem. In the first, simulations are performed to understand the importance of surface water-groundwater interactions for a restored riparian wetland on the Odense River in Denmark as part of a larger investigation of water quality and nitrate retention...

Hydration dynamics in water clusters via quantum molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, Budapest 112, P. O. Box 32, H-1518 (Hungary)

2014-05-28

We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of

Continuum simulations of water flow past fullerene molecules

DEFF Research Database (Denmark)

Popadic, A.; Praprotnik, M.; Koumoutsakos, P.

2015-01-01

We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently by continuum flow...

The Silica-Water Interface from the Analysis of Molecular Dynamic Simulations

KAUST Repository

Lardhi, Sheikha F.

2013-01-01

detailed understanding of the silica-water interface. In this study, we investigate the details of this interaction at microscopic level by analyzing trajectories obtained with ab initio molecular dynamic simulations. The system we consider consists of bulk

Simulations of water and solute movement in the buried waste repository at Vaalputs

International Nuclear Information System (INIS)

Hutson, J.L.

1987-01-01

A previous series of simulations examined the movement of water through trench cap configurations of several types. The objectives of this series are i) to extent the simulations from the surface to the bottom of the repository, accounting for the placement of drums, ii) to examine the magnitude and direction of water fluxes throughout this depth and iii) to simulate the movement of solutes, using various assumptions regarding solute adsorption. Two models were used. The first was an adaptation of a solute transport model which incorporates the transient water flow model used in previous simulations. This was used primarily to estimate the likely water fluxes in the drum placement region. Since it requires large amounts of computer time this model was used to simulate periods of one or two years only. The second model was a very simple steady state solute transport model which was used to simulate Cs distribution after a 100 year period, using flux data obtained from the transient model simulations. The most important conclusion reached from this series of simulations is that the movement of Cs in the soil under the likely water regime is extremely slow. 'Worst case' situations were simulated. Some of these situations are unlikely in reality but provide a useful indication of the rates of movement of solute under various conditions. For this reason it was assumed that plants were absent in cases when maximum percolation was simulated and present when maximum upward flow was simulated. In no case was a 'wick' (a textural barrier to unsaturated water flow) assumed to be present

Simulations of Water Migration in the Lunar Exosphere

Science.gov (United States)

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

2014-12-01

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

Molecular Dynamics Simulations of a Flexible Polyethylene: A Protein-Like Behaviour in a Water Solvent

CERN Document Server

Kretov, D A

2005-01-01

We used molecular dynamics (MD) simulations to study the density and the temperature behaviour of a flexible polyethylene (PE) subjected to various heating conditions and to investigate the PE chain conformational changes in a water solvent. First, we have considered the influence of the heating process on the final state of the polymeric system and the sensitivity of its thermodynamic characteristics (density, energy, etc.) for different heating regimes. For this purpose three different simulations were performed: fast, moderate, and slow heating. Second, we have investigated the PE chain conformational dynamics in water solvent for various simulation conditions and various configurations of the environment. From the obtained results we have got the pictures of the PE dynamical motions in water. We have observed a protein-like behaviour of the PE chain, like that of the DNA and the proteins in water, and have also estimated the rates of the conformational changes. For the MD simulations we used the optimized...

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

International Nuclear Information System (INIS)

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

1990-01-01

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

Improving SWAT for simulating water and carbon fluxes of forest ecosystems

Energy Technology Data Exchange (ETDEWEB)

Yang, Qichun; Zhang, Xuesong

2016-11-01

As a widely used watershed model for assessing impacts of anthropogenic and natural disturbances on water quantity and quality, the Soil and Water Assessment Tool (SWAT) has not been extensively tested in simulating water and carbon fluxes of forest ecosystems. Here, we examine SWAT simulations of evapotranspiration (ET), net primary productivity (NPP), net ecosystem exchange (NEE), and plant biomass at ten AmeriFlux forest sites across the U.S. We identify unrealistic radiation use efficiency (Bio_E), large leaf to biomass fraction (Bio_LEAF), and missing phosphorus supply from parent material weathering as the primary causes for the inadequate performance of the default SWAT model in simulating forest dynamics. By further revising the relevant parameters and processes, SWAT’s performance is substantially improved. Based on the comparison between the improved SWAT simulations and flux tower observations, we discuss future research directions for further enhancing model parameterization and representation of water and carbon cycling for forests.

Numerical Simulation of a Solar Domestic Hot Water System

International Nuclear Information System (INIS)

Mongibello, L; Graditi, G; Bianco, N; Di Somma, M; Naso, V

2014-01-01

An innovative transient numerical model is presented for the simulation of a solar Domestic Hot Water (DHW) system. The solar collectors have been simulated by using a zerodimensional analytical model. The temperature distributions in the heat transfer fluid and in the water inside the tank have been evaluated by one-dimensional models. The reversion elimination algorithm has been used to include the effects of natural convection among the water layers at different heights in the tank on the thermal stratification. A finite difference implicit scheme has been implemented to solve the energy conservation equation in the coil heat exchanger, and the energy conservation equation in the tank has been solved by using the finite difference Euler implicit scheme. Energy conservation equations for the solar DHW components models have been coupled by means of a home-made implicit algorithm. Results of the simulation performed using as input data the experimental values of the ambient temperature and the solar irradiance in a summer day are presented and discussed

Numerical Simulation of a Solar Domestic Hot Water System

Science.gov (United States)

Mongibello, L.; Bianco, N.; Di Somma, M.; Graditi, G.; Naso, V.

2014-11-01

An innovative transient numerical model is presented for the simulation of a solar Domestic Hot Water (DHW) system. The solar collectors have been simulated by using a zerodimensional analytical model. The temperature distributions in the heat transfer fluid and in the water inside the tank have been evaluated by one-dimensional models. The reversion elimination algorithm has been used to include the effects of natural convection among the water layers at different heights in the tank on the thermal stratification. A finite difference implicit scheme has been implemented to solve the energy conservation equation in the coil heat exchanger, and the energy conservation equation in the tank has been solved by using the finite difference Euler implicit scheme. Energy conservation equations for the solar DHW components models have been coupled by means of a home-made implicit algorithm. Results of the simulation performed using as input data the experimental values of the ambient temperature and the solar irradiance in a summer day are presented and discussed.

Automatic Optimization for Large-Scale Real-Time Coastal Water Simulation

Directory of Open Access Journals (Sweden)

Shunli Wang

2016-01-01

Full Text Available We introduce an automatic optimization approach for the simulation of large-scale coastal water. To solve the singular problem of water waves obtained with the traditional model, a hybrid deep-shallow-water model is estimated by using an automatic coupling algorithm. It can handle arbitrary water depth and different underwater terrain. As a certain feature of coastal terrain, coastline is detected with the collision detection technology. Then, unnecessary water grid cells are simplified by the automatic simplification algorithm according to the depth. Finally, the model is calculated on Central Processing Unit (CPU and the simulation is implemented on Graphics Processing Unit (GPU. We show the effectiveness of our method with various results which achieve real-time rendering on consumer-level computer.

Simulation models for water pollution in rivers and lakes; Suishitsu osen no simulation

Energy Technology Data Exchange (ETDEWEB)

Hosomi, M. [Tokyo Univ. of Agriculture and Technology, Koganei (Japan). Faculty of Technology

1996-11-05

Rivers, lakes, and dam lakes are taken up as fields related to urban environment, and simulation models for water pollution control is introduced which are considered to be important for controlling water quality. In connection with rivers, a model showing the relationship between organic contamination and DO (dissolved oxygen) as well as an analyzed example of the use of continuous data of easy-to-measure DO are introduced. DO and pH in urban rivers sometimes exceed the environmental standards in the dry season. The cause is greater effect of biofilm adhesion at the river bed due to elongated staying time, and the establishment of the maintained river flow rate must be reviewed. One of the problems of ecological models is the deficiency of the data for the verification of the ecological models, and arrangement to solve the problem is required. Although it is admitted that simulation of phytoplankton in which neural network is employed has just started, it is expected to become an effective means for the study of phenomena which can not be elucidated by the modeling using normal numeric models. 7 refs., 13 figs.

Heterogeneous structure and solvation dynamics of DME/water binary mixtures: A combined spectroscopic and simulation investigation

Science.gov (United States)

Das Mahanta, Debasish; Rana, Debkumar; Patra, Animesh; Mukherjee, Biswaroop; Mitra, Rajib Kumar

2018-05-01

Water is often found in (micro)-heterogeneous environments and therefore it is necessary to understand their H-bonded network structure in such altered environments. We explore the structure and dynamics of water in its binary mixture with relatively less polar small biocompatible amphiphilic molecule 1,2-Dimethoxyethane (DME) by a combined spectroscopic and molecular dynamics (MD) simulation study. Picosecond (ps) resolved fluorescence spectroscopy using coumarin 500 as the fluorophore establishes a non-monotonic behaviour of the mixture. Simulation studies also explore the various possible H-bond formations between water and DME. The relative abundance of such different water species manifests the heterogeneity in the mixture.

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

Science.gov (United States)

Tang, G.; Bartlein, P. J.

2012-01-01

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

How processing digital elevation models can affect simulated water budgets

Science.gov (United States)

Kuniansky, E.L.; Lowery, M.A.; Campbell, B.G.

2009-01-01

For regional models, the shallow water table surface is often used as a source/sink boundary condition, as model grid scale precludes simulation of the water table aquifer. This approach is appropriate when the water table surface is relatively stationary. Since water table surface maps are not readily available, the elevation of the water table used in model cells is estimated via a two-step process. First, a regression equation is developed using existing land and water table elevations from wells in the area. This equation is then used to predict the water table surface for each model cell using land surface elevation available from digital elevation models (DEM). Two methods of processing DEM for estimating the land surface for each cell are commonly used (value nearest the cell centroid or mean value in the cell). This article demonstrates how these two methods of DEM processing can affect the simulated water budget. For the example presented, approximately 20% more total flow through the aquifer system is simulated if the centroid value rather than the mean value is used. This is due to the one-third greater average ground water gradients associated with the centroid value than the mean value. The results will vary depending on the particular model area topography and cell size. The use of the mean DEM value in each model cell will result in a more conservative water budget and is more appropriate because the model cell water table value should be representative of the entire cell area, not the centroid of the model cell.

[Review on HSPF model for simulation of hydrology and water quality processes].

Science.gov (United States)

Li, Zhao-fu; Liu, Hong-Yu; Li, Yan

2012-07-01

Hydrological Simulation Program-FORTRAN (HSPF), written in FORTRAN, is one ol the best semi-distributed hydrology and water quality models, which was first developed based on the Stanford Watershed Model. Many studies on HSPF model application were conducted. It can represent the contributions of sediment, nutrients, pesticides, conservatives and fecal coliforms from agricultural areas, continuously simulate water quantity and quality processes, as well as the effects of climate change and land use change on water quantity and quality. HSPF consists of three basic application components: PERLND (Pervious Land Segment) IMPLND (Impervious Land Segment), and RCHRES (free-flowing reach or mixed reservoirs). In general, HSPF has extensive application in the modeling of hydrology or water quality processes and the analysis of climate change and land use change. However, it has limited use in China. The main problems with HSPF include: (1) some algorithms and procedures still need to revise, (2) due to the high standard for input data, the accuracy of the model is limited by spatial and attribute data, (3) the model is only applicable for the simulation of well-mixed rivers, reservoirs and one-dimensional water bodies, it must be integrated with other models to solve more complex problems. At present, studies on HSPF model development are still undergoing, such as revision of model platform, extension of model function, method development for model calibration, and analysis of parameter sensitivity. With the accumulation of basic data and imorovement of data sharing, the HSPF model will be applied more extensively in China.

Experimental study and simulations of infiltration in evapotranspiration landfill covers

Directory of Open Access Journals (Sweden)

Wen-xian Zhang

2009-09-01

Full Text Available Various cover systems have been designed for landfill sites in order to minimize infiltration (percolation into the underlying waste. This study evaluated the soil water balance performance of evapotranspiration covers (ET covers and simulated percolation in the systems using the active region model (ARM. Experiments were conducted to measure water flow processes and water balance components in a bare soil cover and different ET covers. Results showed that vegetation played a critical role in controlling the water balance of the ET covers. In soil profiles of 60-cm depth with and without vegetation cover, the maximum soil water storage capacities were 97.2 mm and 62.8 mm, respectively. The percolation amount in the bare soil was 2.1 times that in the vegetation-covered soil. The ARM simulated percolation more accurately than the continuum model because it considered preferential flow. Numerical simulation results also indicated that using the ET cover system was an effective way of removing water through evapotranspiration, thus reducing percolation.

Reassessment of Ground-Water Recharge and Simulated Ground-Water Availability for the Hawi Area of North Kohala, Hawaii

Science.gov (United States)

Oki, Delwyn S.

2002-01-01

An estimate of ground-water availability in the Hawi area of north Kohala, Hawaii, is needed to determine whether ground-water resources are adequate to meet future demand within the area and other areas to the south. For the Hawi area, estimated average annual recharge from infiltration of rainfall, fog drip, and irrigation is 37.5 million gallons per day from a daily water budget. Low and high annual recharge estimates for the Hawi area that incorporate estimated uncertainty are 19.9 and 55.4 million gallons per day, respectively. The recharge estimates from this study are lower than the recharge of 68.4 million gallons per day previously estimated from a monthly water budget. Three ground-water models, using the low, intermediate, and high recharge estimates (19.9, 37.5, and 55.4 million gallons per day, respectively), were developed for the Hawi area to simulate ground-water levels and discharges for the 1990?s. To assess potential ground-water availability, the numerical ground-water flow models were used to simulate the response of the freshwater-lens system to withdrawals at rates in excess of the average 1990?s withdrawal rates. Because of uncertainty in the recharge estimate, estimates of ground-water availability also are uncertain. Results from numerical simulations indicate that for appropriate well sites, depths, and withdrawal rates (1) for the low recharge estimate (19.9 million gallons per day) it may be possible to develop an additional 10 million gallons per day of fresh ground water from the Hawi area and maintain a freshwater-lens thickness of 160 feet near the withdrawal sites, (2) for the intermediate recharge estimate (37.5 million gallons per day) it may be possible to develop an additional 15 million gallons per day of fresh ground water from the Hawi area and maintain a freshwater-lens thickness of 190 feet near the withdrawal sites, and (3) for the high recharge estimate (55.4 million gallons per day) it may be possible to develop at

Simulating water markets with transaction costs

Science.gov (United States)

Erfani, Tohid; Binions, Olga; Harou, Julien J.

2014-06-01

This paper presents an optimization model to simulate short-term pair-wise spot-market trading of surface water abstraction licenses (water rights). The approach uses a node-arc multicommodity formulation that tracks individual supplier-receiver transactions in a water resource network. This enables accounting for transaction costs between individual buyer-seller pairs and abstractor-specific rules and behaviors using constraints. Trades are driven by economic demand curves that represent each abstractor's time-varying water demand. The purpose of the proposed model is to assess potential hydrologic and economic outcomes of water markets and aid policy makers in designing water market regulations. The model is applied to the Great Ouse River basin in Eastern England. The model assesses the potential weekly water trades and abstractions that could occur in a normal and a dry year. Four sectors (public water supply, energy, agriculture, and industrial) are included in the 94 active licensed water diversions. Each license's unique environmental restrictions are represented and weekly economic water demand curves are estimated. Rules encoded as constraints represent current water management realities and plausible stakeholder-informed water market behaviors. Results show buyers favor sellers who can supply large volumes to minimize transactions. The energy plant cooling and agricultural licenses, often restricted from obtaining water at times when it generates benefits, benefit most from trades. Assumptions and model limitations are discussed. This article was corrected on 13 JUN 2014. See the end of the full text for details.

Simulation of the solidification in a channel of a water-cooled glass flow

Directory of Open Access Journals (Sweden)

G. E. Ovando Chacon

2014-12-01

Full Text Available A computer simulation study of a laminar steady-state glass flow that exits from a channel cooled with water is reported. The simulations are carried out in a two-dimensional, Cartesian channel with a backward-facing step for three different angles of the step and different glass outflow velocities. We studied the interaction of the fluid dynamics, phase change and thermal behavior of the glass flow due to the heat that transfers to the cooling water through the wall of the channel. The temperature, streamline, phase change and pressure fields are obtained and analyzed for the glass flow. Moreover, the temperature increments of the cooling water are characterized. It is shown that, by reducing the glass outflow velocity, the solidification is enhanced; meanwhile, an increase of the step angle also improves the solidification of the glass flow.

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Energy Technology Data Exchange (ETDEWEB)

Varanasi, S. R., E-mail: s.raovaranasi@uq.edu.au, E-mail: guskova@ipfdd.de; John, A. [Institut Theorie der Polymere, Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Straße 6, Dresden D-01069 (Germany); Guskova, O. A., E-mail: s.raovaranasi@uq.edu.au, E-mail: guskova@ipfdd.de [Institut Theorie der Polymere, Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Straße 6, Dresden D-01069 (Germany); Dresden Center for Computational Materials Science (DCMS), Technische Universität Dresden, Dresden D-01069 (Germany); Sommer, J.-U. [Institut Theorie der Polymere, Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Straße 6, Dresden D-01069 (Germany); Dresden Center for Computational Materials Science (DCMS), Technische Universität Dresden, Dresden D-01069 (Germany); Institut für Theoretische Physik, Technische Universität Dresden, Zellescher Weg 17, Dresden D-01069 (Germany)

2015-06-14

Fullerene C{sub 60} sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C{sub 60} fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the “dangling” –OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some “dry” regions of C{sub 60} are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique.

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

International Nuclear Information System (INIS)

Varanasi, S. R.; John, A.; Guskova, O. A.; Sommer, J.-U.

2015-01-01

Fullerene C 60 sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C 60 fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the “dangling” –OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some “dry” regions of C 60 are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique

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

Science.gov (United States)

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

2018-01-01

Humans abstract water from various sources to sustain their livelihood and society. Some global hydrological models (GHMs) include explicit schemes of human water abstraction, but the representation and performance of these schemes remain limited. We substantially enhanced the water abstraction schemes of the H08 GHM. This enabled us to estimate water abstraction from six major water sources, namely, river flow regulated by global reservoirs (i.e., reservoirs regulating the flow of the world's major rivers), aqueduct water transfer, local reservoirs, seawater desalination, renewable groundwater, and nonrenewable groundwater. In its standard setup, the model covers the whole globe at a spatial resolution of 0.5° × 0.5°, and the calculation interval is 1 day. All the interactions were simulated in a single computer program, and all water fluxes and storage were strictly traceable at any place and time during the simulation period. A global hydrological simulation was conducted to validate the performance of the model for the period of 1979-2013 (land use was fixed for the year 2000). The simulated water fluxes for water abstraction were validated against those reported in earlier publications and showed a reasonable agreement at the global and country level. The simulated monthly river discharge and terrestrial water storage (TWS) for six of the world's most significantly human-affected river basins were compared with gauge observations and the data derived from the Gravity Recovery and Climate Experiment (GRACE) satellite mission. It is found that the simulation including the newly added schemes outperformed the simulation without human activities. The simulated results indicated that, in 2000, of the 3628±75 km3 yr-1 global freshwater requirement, 2839±50 km3 yr-1 was taken from surface water and 789±30 km3 yr-1 from groundwater. Streamflow, aqueduct water transfer, local reservoirs, and seawater desalination accounted for 1786±23, 199±10, 106±5, and 1.8�

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

Science.gov (United States)

Bosilovich, Michael G.; Schubert, Siegfried D.

2003-01-01

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

Molecular dynamics simulations of a flexible polyethylene: a protein-like behaviour in a water solvent

International Nuclear Information System (INIS)

Kretov, D.A.; Kholmurodov, Kh.T.

2005-01-01

We used molecular dynamics (MD) simulations to study the density and the temperature behaviour of a flexible polyethylene (PE) subjected to various heating conditions and to investigate the PE chain conformational changes in a water solvent. First, we have considered the influence of the heating process on the final state of the polymeric system and the sensitivity of its thermodynamic characteristics (density, energy, etc.) for different heating regimes. For this purpose three different simulations were performed: fast, moderate, and slow heating. Second, we have investigated the PE chain conformational dynamics in water solvent for various simulation conditions and various configurations of the environment. From the obtained results we have got the pictures of the PE dynamical motions in water. We have observed a protein-like behaviour of the PE chain, like that of the DNA and the proteins in water, and have also estimated the rates of the conformational changes. For the MD simulations we used the optimized general-purpose DL P OLY code and the generic DREIDING force field. The MD simulations were performed on the parallel computers and special-purpose MDGRAPE-2 machine

Water-Energy Nexus: Examining The Crucial Connection Through Simulation Based Optimization

Science.gov (United States)

Erfani, T.; Tan, C. C.

2014-12-01

With a growing urbanisation and the emergence of climate change, the world is facing a more water constrained future. This phenomenon will have direct impacts on the resilience and performance of energy sector as water is playing a key role in electricity generation processes. As energy is becoming a thirstier resource and the pressure on finite water sources is increasing, modelling and analysing this closely interlinked and interdependent loop, called 'water-energy nexus' is becoming an important cross-disciplinary challenge. Conflict often arises in transboundary river where several countries share the same source of water to be used in productive sectors for economic growth. From the perspective of the upstream users, it would be ideal to store the water for hydropower generation and protect the city against drought whereas the downstream users need the supply of water for growth. This research use the case study on the transboundary Blue Nile River basin located in the Middle East where the Ethiopian government decided to invest on building a new dam to store the water and generate hydropower. This leads to an opposition by downstream users as they believe that the introduction of the dam would reduce the amount of water available downstream. This calls for a compromise management where the reservoir operating rules need to be derived considering the interdependencies between the resources available and the requirements proposed by all users. For this, we link multiobjective optimization algorithm to water-energy use simulation model to achieve effective management of the transboundary reservoir operating strategies. The objective functions aim to attain social and economic welfare by minimizing the deficit of water supply and maximizing the hydropower generation. The study helps to improve the policies by understanding the value of water and energy in their alternative uses. The results show how different optimal reservoir release rules generate different

Effect of water on methane adsorption on the kaolinite (0 0 1) surface based on molecular simulations

Science.gov (United States)

Zhang, Bin; Kang, Jianting; Kang, Tianhe

2018-05-01

CH4 adsorption isotherms of kaolinite with moisture contents ranging from 0 to 5 wt% water, the effects of water on maximum adsorption capacity, kaolinite swelling, and radial distribution function were modelled by the implementing combined Monte Carlo (MC) and molecular dynamics (MD) simulations at 293.15 K (20 °C) and a pressure range of 1-20 MPa. The simulation results showed that the absolute adsorption of CH4 on both dry and moist kaolinite followed a Langmuir isotherm within the simulated pressure range, and both the adsorption capacity and the rate of CH4 adsorption decreased with the water content increases. The adsorption isosteric heats of CH4 on kaolinite decreased linearly with increasing water content, indicating that at higher water contents, the interaction energy between the CH4 and kaolinite was weaker. The interaction between kaolinite and water dominates and was the main contributing factor to kaolinite clay swelling. Water molecules were preferentially adsorbed onto oxygen and hydrogen atoms in kaolinite, while methane showed a tendency to be adsorbed only onto oxygen. The simulation results of our study provide the quantitative analysis of effect of water on CH4 adsorption capacity, adsorption rate, and interaction energy from a microscopic perspective. We hope that our study will contribute to the development of strategies for the further exploration of coal bed methane and shale gas.

Simulation of water transport through a lipid membrane

Energy Technology Data Exchange (ETDEWEB)

Marrink, S.J.; Berendsen, H.J.C. (Univ. of Groningen (Netherlands))

1994-04-14

To obtain insight in the process of water permeation through a lipid membrane we performed molecular dynamics simulations on a phospholipid (DPPC)/water system with atomic detail. Since the actual process of permeation is too slow to be studied directly, we deduced the permeation rate indirectly via computation of the free energy and diffusion rate profiles of a water molecule across the bilayer. We concluded that the permeation of water through a lipid membrane cannot be described adequately by a simple homogeneous solubility-diffusion model. Both the excess free energy and the diffusion rate strongly depend on the position in the membrane, as a result from the inhomogeneous nature of the membrane. The calculated excess free energy profile has a shallow slope and a maximum height of 26 kJ/mol. The diffusion rate is highest in the middle of the membrane where the lipid density is low. In the interfacial region almost all water molecules are bound by the lipid headgroups, and the diffusion turns out to be 1 order of magnitude smaller. The total transport process is essentially determined by the free energy barrier. 78 refs., 12 figs.

A holistic water depth simulation model for small ponds

Science.gov (United States)

Ali, Shakir; Ghosh, Narayan C.; Mishra, P. K.; Singh, R. K.

2015-10-01

Estimation of time varying water depth and time to empty of a pond is prerequisite for comprehensive and coordinated planning of water resource for its effective utilization. A holistic water depth simulation (HWDS) and time to empty (TE) model for small, shallow ephemeral ponds have been derived by employing the generalized model based on the Green-Ampt equation in the basic water balance equation. The HWDS model includes time varying rainfall, runoff, surface water evaporation, outflow and advancement of wetting front length as external inputs. The TE model includes two external inputs; surface water evaporation and advancement of wetting front length. Both the models also consider saturated hydraulic conductivity and fillable porosity of the pond's bed material as their parameters. The solution of the HWDS model involved numerical iteration in successive time intervals. The HWDS model has successfully evaluated with 3 years of field data from two small ponds located within a watershed in a semi-arid region in western India. The HWDS model simulated time varying water depth in the ponds with high accuracy as shown by correlation coefficient (R2 ⩾ 0.9765), index of agreement (d ⩾ 0.9878), root mean square errors (RMSE ⩽ 0.20 m) and percent bias (PB ⩽ 6.23%) for the pooled data sets of the measured and simulated water depth. The statistical F and t-tests also confirmed the reliability of the HWDS model at probability level, p ⩽ 0.0001. The response of the TE model showed its ability to estimate the time to empty the ponds. An additional field calibration and validation of the HWDS and TE models with observed field data in varied hydro-climatic conditions could be conducted to increase the applicability and credibility of the models.

Parallel Numerical Simulations of Water Reservoirs

Science.gov (United States)

Torres, Pedro; Mangiavacchi, Norberto

2010-11-01

The study of the water flow and scalar transport in water reservoirs is important for the determination of the water quality during the initial stages of the reservoir filling and during the life of the reservoir. For this scope, a parallel 2D finite element code for solving the incompressible Navier-Stokes equations coupled with scalar transport was implemented using the message-passing programming model, in order to perform simulations of hidropower water reservoirs in a computer cluster environment. The spatial discretization is based on the MINI element that satisfies the Babuska-Brezzi (BB) condition, which provides sufficient conditions for a stable mixed formulation. All the distributed data structures needed in the different stages of the code, such as preprocessing, solving and post processing, were implemented using the PETSc library. The resulting linear systems for the velocity and the pressure fields were solved using the projection method, implemented by an approximate block LU factorization. In order to increase the parallel performance in the solution of the linear systems, we employ the static condensation method for solving the intermediate velocity at vertex and centroid nodes separately. We compare performance results of the static condensation method with the approach of solving the complete system. In our tests the static condensation method shows better performance for large problems, at the cost of an increased memory usage. Performance results for other intensive parts of the code in a computer cluster are also presented.

Water Clarity Simulant for K East Basin Filtration Testing

Energy Technology Data Exchange (ETDEWEB)

Schmidt, Andrew J.

2006-01-20

This document provides a simulant formulation intended to mimic the behavior of the suspended solids in the K East (KE) Basin fuel storage pool. The simulant will be used to evaluate alternative filtration apparatus to improve Basin water clarity and to possibly replace the existing sandfilter. The simulant was formulated based on the simulant objectives, the key identified parameters important to filtration, the composition and character of the KE Basin suspended sludge particles, and consideration of properties of surrogate materials.

Simulation-based optimization framework for reuse of agricultural drainage water in irrigation.

Science.gov (United States)

Allam, A; Tawfik, A; Yoshimura, C; Fleifle, A

2016-05-01

A simulation-based optimization framework for agricultural drainage water (ADW) reuse has been developed through the integration of a water quality model (QUAL2Kw) and a genetic algorithm. This framework was applied to the Gharbia drain in the Nile Delta, Egypt, in summer and winter 2012. First, the water quantity and quality of the drain was simulated using the QUAL2Kw model. Second, uncertainty analysis and sensitivity analysis based on Monte Carlo simulation were performed to assess QUAL2Kw's performance and to identify the most critical variables for determination of water quality, respectively. Finally, a genetic algorithm was applied to maximize the total reuse quantity from seven reuse locations with the condition not to violate the standards for using mixed water in irrigation. The water quality simulations showed that organic matter concentrations are critical management variables in the Gharbia drain. The uncertainty analysis showed the reliability of QUAL2Kw to simulate water quality and quantity along the drain. Furthermore, the sensitivity analysis showed that the 5-day biochemical oxygen demand, chemical oxygen demand, total dissolved solids, total nitrogen and total phosphorous are highly sensitive to point source flow and quality. Additionally, the optimization results revealed that the reuse quantities of ADW can reach 36.3% and 40.4% of the available ADW in the drain during summer and winter, respectively. These quantities meet 30.8% and 29.1% of the drainage basin requirements for fresh irrigation water in the respective seasons. Copyright © 2016 Elsevier Ltd. All rights reserved.

A Two-Continua Approach to Eulerian Simulation of Water Spray

DEFF Research Database (Denmark)

Nielsen, Michael Bang; Østerby, Ole

2013-01-01

Physics based simulation of the dynamics of water spray - water droplets dispersed in air - is a means to increase the visual plausibility of computer graphics modeled phenomena such as waterfalls, water jets and stormy seas. Spray phenomena are frequently encountered by the visual effects industry...

Simulation study of a hydrostat design for detecting underground leakage of water supply using neutron backscattering

International Nuclear Information System (INIS)

Kurosawa, Tadahiro; Nakamura, Takashi; Suzuki, Takashi; Okano, Yasuhiro; Chisaka, Haruo

1998-01-01

We have embarked upon the development of a new detection method for underground water leakage using a neutron backscattering system. We have estimated the performance capabilities of such a system using Monte Carlo simulation. It is indicated that a leak which results in 40% water content in the surrounding soils could be detected at depths of up to 40 cm from the surface to the center of the source of leakage. This new detection system could be useful as a hydrostat of underground water supply in noisy areas such as Tokyo, in place of presently-used hydrostats which are based on detection of changes in sound

Simulating streamflow and water table depth with a coupled hydrological model

Directory of Open Access Journals (Sweden)

Alphonce Chenjerayi Guzha

2010-09-01

Full Text Available A coupled model integrating MODFLOW and TOPNET with the models interacting through the exchange of recharge and baseflow and river-aquifer interactions was developed and applied to the Big Darby Watershed in Ohio, USA. Calibration and validation results show that there is generally good agreement between measured streamflow and simulated results from the coupled model. At two gauging stations, average goodness of fit (R2, percent bias (PB, and Nash Sutcliffe efficiency (ENS values of 0.83, 11.15%, and 0.83, respectively, were obtained for simulation of streamflow during calibration, and values of 0.84, 8.75%, and 0.85, respectively, were obtained for validation. The simulated water table depths yielded average R2 values of 0.77 and 0.76 for calibration and validation, respectively. The good match between measured and simulated streamflows and water table depths demonstrates that the model is capable of adequately simulating streamflows and water table depths in the watershed and also capturing the influence of spatial and temporal variation in recharge.

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

Science.gov (United States)

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

2006-11-16

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

Simulation of a pressurized-water nuclear power station

International Nuclear Information System (INIS)

Larminaux, Robert; Ourmann, Michel

1978-01-01

Faced with the large programme of fitting out PWR nuclear power stations, Electricite de France have undertaken a series of studies with a view to ensuring the best possible adaptation of the secondary part -particularly the feed water heating section- to the nuclear boiler. In order to undertake such studies it has been necessary to finalize simulation models of the entire power station. So as to verify the validity of the models, experiment-calculation comparisons were made during transient operating states recorded at the Ardennes power station as well as during starting up trials at the Tihange I power station [fr

Temperature distribution analysis of tissue water vaporization during microwave ablation: experiments and simulations.

Science.gov (United States)

Ai, Haiming; Wu, Shuicai; Gao, Hongjian; Zhao, Lei; Yang, Chunlan; Zeng, Yi

2012-01-01

The temperature distribution in the region near a microwave antenna is a critical factor that affects the entire temperature field during microwave ablation of tissue. It is challenging to predict this distribution precisely, because the temperature in the near-antenna region varies greatly. The effects of water vaporisation and subsequent tissue carbonisation in an ex vivo porcine liver were therefore studied experimentally and in simulations. The enthalpy and high-temperature specific absorption rate (SAR) of liver tissues were calculated and incorporated into the simulation process. The accuracy of predictions for near-field temperatures in our simulations has reached the level where the average maximum error is less than 5°C. In addition, a modified thermal model that accounts for water vaporisation and the change in the SAR distribution pattern is proposed and validated with experiment. The results from this study may be useful in the clinical practice of microwave ablation and can be applied to predict the temperature field in surgical planning.

Simulation of small break loss of coolant accident in pressurized water reactor (PWR)

International Nuclear Information System (INIS)

Abass, N. M. N.

2012-02-01

A major safety concern in pressurized-water-reactor (PWR) design is the loss-of-coolant accident (LOCA),in which a break in the primary coolant circuit leads to depressurization, boiling of the coolant, consequent reduced cooling of the reactor core, and , unless remedial measures are taken, overheating of the fuel rods. This concern has led to the development of several simulators for safety analysis. This study demonstrates how the passive and active safety systems in conventional and advanced PWR behave during the small break loss of Coolant Accident (SBLOCA). The consequences of SBOLOCA have been simulated using IAEA Generic pressurized Water Reactor Simulator (GPWRS) and personal Computer Transient analyzer (PCTRAN) . The results were presented and discussed. The study has confirmed the major safety advantage of passive plants versus conventional PWRs is that the passive safety systems provide long-term core cooling and decay heat removal without the need for operator actions and without reliance on active safety-related system. (Author)

Hedging Rules for Water Supply Reservoir Based on the Model of Simulation and Optimization

Directory of Open Access Journals (Sweden)

Yi Ji

2016-06-01

Full Text Available This study proposes a hedging rule model which is composed of a two-period reservior operation model considering the damage depth and hedging rule parameter optimization model. The former solves hedging rules based on a given poriod’s water supply weighting factor and carryover storage target, while the latter optimization model is used to optimize the weighting factor and carryover storage target based on the hedging rules. The coupling model gives the optimal poriod’s water supply weighting factor and carryover storage target to guide release. The conclusions achieved from this study as follows: (1 the water supply weighting factor and carryover storage target have a direct impact on the three elements of the hedging rule; (2 parameters can guide reservoirs to supply water reasonably after optimization of the simulation and optimization model; and (3 in order to verify the utility of the hedging rule, the Heiquan reservoir is used as a case study and particle swarm optimization algorithm with a simulation model is adopted for optimizing the parameter. The results show that the proposed hedging rule can improve the operation performances of the water supply reservoir.

How should we build a generic open-source water management simulator?

Science.gov (United States)

Khadem, M.; Meier, P.; Rheinheimer, D. E.; Padula, S.; Matrosov, E.; Selby, P. D.; Knox, S.; Harou, J. J.

2014-12-01

Increasing water needs for agriculture, industry and cities mean effective and flexible water resource system management tools will remain in high demand. Currently many regions or countries use simulators that have been adapted over time to their unique system properties and water management rules and realities. Most regions operate with a preferred short-list of water management and planning decision support systems. Is there scope for a simulator, shared within the water management community, that could be adapted to different contexts, integrate community contributions, and connect to generic data and model management software? What role could open-source play in such a project? How could a genericuser-interface and data/model management software sustainably be attached to this model or suite of models? Finally, how could such a system effectively leverage existing model formulations, modeling technologies and software? These questions are addressed by the initial work presented here. We introduce a generic water resource simulation formulation that enables and integrates both rule-based and optimization driven technologies. We suggest how it could be linked to other sub-models allowing for detailed agent-based simulation of water management behaviours. An early formulation is applied as an example to the Thames water resource system in the UK. The model uses centralised optimisation to calculate allocations but allows for rule-based operations as well in an effort to represent observed behaviours and rules with fidelity. The model is linked through import/export commands to a generic network model platform named Hydra. Benefits and limitations of the approach are discussed and planned work and potential use cases are outlined.

A new unconditionally stable and consistent quasi-analytical in-stream water quality solution scheme for CSTR-based water quality simulators

Science.gov (United States)

Woldegiorgis, Befekadu Taddesse; van Griensven, Ann; Pereira, Fernando; Bauwens, Willy

2017-06-01

Most common numerical solutions used in CSTR-based in-stream water quality simulators are susceptible to instabilities and/or solution inconsistencies. Usually, they cope with instability problems by adopting computationally expensive small time steps. However, some simulators use fixed computation time steps and hence do not have the flexibility to do so. This paper presents a novel quasi-analytical solution for CSTR-based water quality simulators of an unsteady system. The robustness of the new method is compared with the commonly used fourth-order Runge-Kutta methods, the Euler method and three versions of the SWAT model (SWAT2012, SWAT-TCEQ, and ESWAT). The performance of each method is tested for different hypothetical experiments. Besides the hypothetical data, a real case study is used for comparison. The growth factors we derived as stability measures for the different methods and the R-factor—considered as a consistency measure—turned out to be very useful for determining the most robust method. The new method outperformed all the numerical methods used in the hypothetical comparisons. The application for the Zenne River (Belgium) shows that the new method provides stable and consistent BOD simulations whereas the SWAT2012 model is shown to be unstable for the standard daily computation time step. The new method unconditionally simulates robust solutions. Therefore, it is a reliable scheme for CSTR-based water quality simulators that use first-order reaction formulations.

Integrated water system simulation by considering hydrological and biogeochemical processes: model development, with parameter sensitivity and autocalibration

Science.gov (United States)

Zhang, Y. Y.; Shao, Q. X.; Ye, A. Z.; Xing, H. T.; Xia, J.

2016-02-01

Integrated water system modeling is a feasible approach to understanding severe water crises in the world and promoting the implementation of integrated river basin management. In this study, a classic hydrological model (the time variant gain model: TVGM) was extended to an integrated water system model by coupling multiple water-related processes in hydrology, biogeochemistry, water quality, and ecology, and considering the interference of human activities. A parameter analysis tool, which included sensitivity analysis, autocalibration and model performance evaluation, was developed to improve modeling efficiency. To demonstrate the model performances, the Shaying River catchment, which is the largest highly regulated and heavily polluted tributary of the Huai River basin in China, was selected as the case study area. The model performances were evaluated on the key water-related components including runoff, water quality, diffuse pollution load (or nonpoint sources) and crop yield. Results showed that our proposed model simulated most components reasonably well. The simulated daily runoff at most regulated and less-regulated stations matched well with the observations. The average correlation coefficient and Nash-Sutcliffe efficiency were 0.85 and 0.70, respectively. Both the simulated low and high flows at most stations were improved when the dam regulation was considered. The daily ammonium-nitrogen (NH4-N) concentration was also well captured with the average correlation coefficient of 0.67. Furthermore, the diffuse source load of NH4-N and the corn yield were reasonably simulated at the administrative region scale. This integrated water system model is expected to improve the simulation performances with extension to more model functionalities, and to provide a scientific basis for the implementation in integrated river basin managements.

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

Science.gov (United States)

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

Simulation of Water Chemistry using and Geochemistry Code, PHREEQE

Energy Technology Data Exchange (ETDEWEB)

Chi, J.H. [Korea Electric Power Research Institute, Taejeon (Korea)

2001-07-01

This report introduces principles and procedures of simulation for water chemistry using a geochemistry code, PHREEQE. As and example of the application of this code, we described the simulation procedure for titration of an aquatic sample with strong acid to investigate the state of Carbonates in aquatic solution. Major contents of this report are as follows; Concepts and principles of PHREEQE, Kinds of chemical reactions which may be properly simulated by PHREEQE, The definition and meaning of each input data, An example of simulation using PHREEQE. (author). 2 figs., 1 tab.

Ice versus liquid water saturation in simulations of the indian summer monsoon

Science.gov (United States)

Glazer, Russell H.; Misra, Vasubandhu

2018-02-01

At the same temperature, below 0 °C, the saturation vapor pressure (SVP) over ice is slightly less than the SVP over liquid water. Numerical models use the Clausius-Clapeyron relation to calculate the SVP and relative humidity, but there is not a consistent method for the treatment of saturation above the freezing level where ice and mixed-phase clouds may be present. In the context of current challenges presented by cloud microphysics in climate models, we argue that a better understanding of the impact that this treatment has on saturation-related processes like cloud formation and precipitation, is needed. This study explores the importance of the SVP calculation through model simulations of the Indian summer monsoon (ISM) using the regional spectral model (RSM) at 15 km grid spacing. A combination of seasonal and multiyear simulations is conducted with two saturation parameterizations. In one, the SVP over liquid water is prescribed through the entire atmospheric column (woIce), and in another the SVP over ice is used above the freezing level (wIce). When SVP over ice is prescribed, a thermodynamic drying of the middle and upper troposphere above the freezing level occurs due to increased condensation. In the wIce runs, the model responds to the slight decrease in the saturation condition by increasing, relative to the SVP over liquid water only run, grid-scale condensation of water. Increased grid-scale mean seasonal precipitation is noted across the ISM region in the simulation with SVP over ice prescribed. Modification of the middle and upper troposphere moisture results in a decrease in mean seasonal mid-level cloud amount and an increase in high cloud amount when SVP over ice is prescribed. Multiyear simulations strongly corroborate the qualitative results found in the seasonal simulations regarding the impact of ice versus liquid water SVP on the ISM's mean precipitation and moisture field. The mean seasonal rainfall difference over All India between w

Molecular dynamics simulation of nonlinear spectroscopies of intermolecular motions in liquid water.

Science.gov (United States)

Yagasaki, Takuma; Saito, Shinji

2009-09-15

Water is the most extensively studied of liquids because of both its ubiquity and its anomalous thermodynamic and dynamic properties. The properties of water are dominated by hydrogen bonds and hydrogen bond network rearrangements. Fundamental information on the dynamics of liquid water has been provided by linear infrared (IR), Raman, and neutron-scattering experiments; molecular dynamics simulations have also provided insights. Recently developed higher-order nonlinear spectroscopies open new windows into the study of the hydrogen bond dynamics of liquid water. For example, the vibrational lifetimes of stretches and a bend, intramolecular features of water dynamics, can be accurately measured and are found to be on the femtosecond time scale at room temperature. Higher-order nonlinear spectroscopy is expressed by a multitime correlation function, whereas traditional linear spectroscopy is given by a one-time correlation function. Thus, nonlinear spectroscopy yields more detailed information on the dynamics of condensed media than linear spectroscopy. In this Account, we describe the theoretical background and methods for calculating higher order nonlinear spectroscopy; equilibrium and nonequilibrium molecular dynamics simulations, and a combination of both, are used. We also present the intermolecular dynamics of liquid water revealed by fifth-order two-dimensional (2D) Raman spectroscopy and third-order IR spectroscopy. 2D Raman spectroscopy is sensitive to couplings between modes; the calculated 2D Raman signal of liquid water shows large anharmonicity in the translational motion and strong coupling between the translational and librational motions. Third-order IR spectroscopy makes it possible to examine the time-dependent couplings. The 2D IR spectra and three-pulse photon echo peak shift show the fast frequency modulation of the librational motion. A significant effect of the translational motion on the fast frequency modulation of the librational motion is

A molecular dynamics simulation of sodium pentadecyl sulphonate (SPDS)/water system

International Nuclear Information System (INIS)

Arsenyan, L.H.; Poghosyan, A.H.; Shahinyan, A.A.

2008-07-01

We have carried out a molecular dynamics simulation of a sodium pentadecylsulfonate (SPDS)/water system consisting of 64PDS/1200water and 512PDS/9000water molecules, correspondingly. The overall simulation time for both cases reaches up to 60ns and the simulation was performed using the NAMD code with CHARMM27 force field. The main parameters of the system have been calculated and compared with available X-ray diffraction findings. For large system, after a couple of ns, we receive the molecule's hydrocarbon chains tilt in the opposite sense in layers and reducing the system size leads to the decrease of the average angle between bilayer normal and chain vector. At the end of 50ns of a simulation run we achieve the crystalline-like structure of hydrocarbon packing. For both cases, we obtain tilted hydrocarbon chains packing and the average angle between bilayer normal and chain vector is estimated to be about 13 deg. and 10 deg. (author)

Numerical simulation study on the air/water countercurrent flow limitation in nuclear reactors

Energy Technology Data Exchange (ETDEWEB)

Morghi, Youssef; Mesquita, Amir Z., E-mail: ssfmorghi@gmail.com, E-mail: amir@cdtn.br [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil); Puente, Jesus, E-mail: jpuente720@gmail.com [Centro Federal de Educaçao Tecnologica Celso Suckowda Fonseca (CEFET), Angra dos Reis, RJ (Brazil); Baliza, Ana R., E-mail: baliza@eletronuclear.gov.br [Eletrobras Eletronuclear Angra dos Reis, RJ (Brazil)

2017-07-01

After a loss-of-coolant accident (LOCA) in a Pressurized Water Reactor (PWR), the temperature of the fuel elements cladding increases dramatically due to the heat produced by the fission products decay, which is not adequately removed by the vapor contained in the core. In order to avoid this sharp rise in temperature and consequent melting of the core, the Emergency Core Cooling System is activated. This system initially injects borated water from accumulator tanks of the reactor through the inlet pipe (cold leg) and the outlet pipe (hot leg), or through the cold leg only, depending on the plant manufacturer. Some manufacturers add to this, direct injection into the upper plenum of the reactor. The penetration of water into the reactor core is a complex thermo fluid dynamic process because it involves the mixing of water with the vapor contained in the reactor, added to that generated in the contact of the water with the still hot surfaces in various geometries. In some critical locations, the vapor flowing in the opposite direction of the water can control the penetration of this into the core. This phenomenon is known as Countercurrent Flow Limitation (CCFL) or Flooding, and it is characterized by the control that a gas exerts in the liquid flow in the opposite direction. This work presents a proposal to use a CFD to simulate the CCFL phenomenon. Numerical computing can provide important information and data that is difficult or expensive to measure or test experimentally. Given the importance of computational science today, it can be considered a third and independent branch of science on an equal footing with the theoretical and experimental sciences. (author)

Molecular Dynamics Simulation of a Membrane/Water Interface : The Ordering of Water and Its Relation to the Hydration Force

NARCIS (Netherlands)

Marrink, Siewert-Jan; Berkowitz, Max; Berendsen, Herman J.C.

1993-01-01

In order to obtain a better understanding of the origin of the hydration force, three molecular dynamic simulations of phospholipid/water multilamellar systems were performed. The simulated systems only differed in the amount of interbilayer water, ranging from the minimum to the maximum amount of

Simulation of the water-table altitude in the Biscayne Aquifer, southern Dade County, Florida, water years 1945-89

Science.gov (United States)

Merritt, M.L.

1995-01-01

A digital model of the flow system in the highly permeable surficial aquifer of southern Dade County, Florida, was constructed for the purposes of better understanding processes that influence the flow system and of supporting the construction of a subregional model of the transport of brackish water from a flowing artesian well. Problems that needed resolution in this endeavor included the development of methods to represent the influence of flowing surface water in seasonally inundated wetlands and the influence of a network of controlled canals developed in stages during the simulation time period (water years 1945-89). An additional problem was the general lack of natural aquifer boundaries near the boundaries of the study area. The model construction was based on a conceptual description of the Biscayne aquifer developed from the results of previous U.S. Geological Survey investigations. Modifications were made to an existing three- dimensional finite-difference simulator of ground- water flow to enable an upper layer of the grid to represent seasonally occurring overland sheetflow in a series of transient simulations of water levels from 1945 to 1989. A rewetting procedure was developed for the simulator that permitted resaturation of cells in this layer when the wet season recurred. An "equivalent hydraulic conductivity" coefficient was assigned to the overland flow layer that was analogous, subject to various approximations, to the use of the Manning equation. The surficial semiconfining peat and marl layers, levees, canals, and control structures were also represented as part of the model grid with the appropriate choices of hydraulic coefficient values. For most of the Biscayne aquifer grid cells, the value assigned to hydraulic conductivity for model calibration was 30,000 feet per day and the value assigned to porosity was 20 percent. Boundary conditions were specified near data sites having long-term records of surface-water stages or water

Microbial Safety of Low Water Activity Foods: Study of Simulated and Durban Household Samples

Directory of Open Access Journals (Sweden)

O. A. Ijabadeniyi

2017-01-01

Full Text Available Sixty household low water activity foods were examined and a simulative study was conducted in a high sugar, low aw almond and macadamia butter to determine the survival of Bacillus cereus and Staphylococcus aureus ATCC 25923. Results obtained from 60 low aw samples collected at household level had some significant differences (P≤0,05 within food categories amongst the various tests. Spices had the highest number of aerobic bacteria, aerobic spore-formers, anaerobic spore-formers, and S. aureus. Mean aerobic colony counts for nuts and spices were 2.30 log CFU/g and 4.40 log CFU/g, respectively. Pathogens such as Escherichia coli and Cronobacter sakazakii were present in nuts, whilst Salmonella spp. was present in chocolates. This implies that certain low aw foods may present a public health risk. In the simulative study, temperature and high sucrose concentrations played a significant role in the survival of B. cereus and S. aureus ATCC 25923. B. cereus was found to be more osmotolerant at both reduced and elevated temperatures (18°C and 25°C in the 12% sucrose sample in both butters, whilst S. aureus ATCC 25923 seemed to grow better in sucrose-free samples at both temperatures in both butters. This implies that certain low aw foods may present a public health risk. Also, B. cereus, being a spore-forming bacterium, can be osmotolerant at both reduced and elevated temperatures.

Uncertainty of Wheat Water Use: Simulated Patterns and Sensitivity to Temperature and CO2

Science.gov (United States)

Cammarano, Davide; Roetter, Reimund P.; Asseng, Senthold; Ewert, Frank; Wallach, Daniel; Martre, Pierre; Hatfield, Jerry L.; Jones, James W.; Rosenzweig, Cynthia E.; Ruane, Alex C.;

Independent principal component analysis for simulation of soil water content and bulk density in a Canadian Watershed

Directory of Open Access Journals (Sweden)

Alaba Boluwade

2016-09-01

Full Text Available Accurate characterization of soil properties such as soil water content (SWC and bulk density (BD is vital for hydrologic processes and thus, it is importance to estimate θ (water content and ρ (soil bulk density among other soil surface parameters involved in water retention and infiltration, runoff generation and water erosion, etc. The spatial estimation of these soil properties are important in guiding agricultural management decisions. These soil properties vary both in space and time and are correlated. Therefore, it is important to find an efficient and robust technique to simulate spatially correlated variables. Methods such as principal component analysis (PCA and independent component analysis (ICA can be used for the joint simulations of spatially correlated variables, but they are not without their flaws. This study applied a variant of PCA called independent principal component analysis (IPCA that combines the strengths of both PCA and ICA for spatial simulation of SWC and BD using the soil data set from an 11 km2 Castor watershed in southern Quebec, Canada. Diagnostic checks using the histograms and cumulative distribution function (cdf both raw and back transformed simulations show good agreement. Therefore, the results from this study has potential in characterization of water content variability and bulk density variation for precision agriculture.

Optimization of linear and branched alkane interactions with water to simulate hydrophobic hydration

Science.gov (United States)

Ashbaugh, Henry S.; Liu, Lixin; Surampudi, Lalitanand N.

2011-08-01

Previous studies of simple gas hydration have demonstrated that the accuracy of molecular simulations at capturing the thermodynamic signatures of hydrophobic hydration is linked both to the fidelity of the water model at replicating the experimental liquid density at ambient pressure and an accounting of polarization interactions between the solute and water. We extend those studies to examine alkane hydration using the transferable potentials for phase equilibria united-atom model for linear and branched alkanes, developed to reproduce alkane phase behavior, and the TIP4P/2005 model for water, which provides one of the best descriptions of liquid water for the available fixed-point charge models. Alkane site/water oxygen Lennard-Jones cross interactions were optimized to reproduce the experimental alkane hydration free energies over a range of temperatures. The optimized model reproduces the hydration free energies of the fitted alkanes with a root mean square difference between simulation and experiment of 0.06 kcal/mol over a wide temperature range, compared to 0.44 kcal/mol for the parent model. The optimized model accurately reproduces the temperature dependence of hydrophobic hydration, as characterized by the hydration enthalpies, entropies, and heat capacities, as well as the pressure response, as characterized by partial molar volumes.

Water allocation assessment in low flow river under data scarce conditions: a study of hydrological simulation in Mediterranean basin.

Science.gov (United States)

Bangash, Rubab F; Passuello, Ana; Hammond, Michael; Schuhmacher, Marta

2012-12-01

River Francolí is a small river in Catalonia (northeastern Spain) with an average annual low flow (~2 m(3)/s). The purpose of the River Francolí watershed assessments is to support and inform region-wide planning efforts from the perspective of water protection, climate change and water allocation. In this study, a hydrological model of the Francolí River watershed was developed for use as a tool for watershed planning, water resource assessment, and ultimately, water allocation purposes using hydrological data from 2002 to 2006 inclusive. The modeling package selected for this application is DHI's MIKE BASIN. This model is a strategic scale water resource management simulation model, which includes modeling of both land surface and subsurface hydrological processes. Topographic, land use, hydrological, rainfall, and meteorological data were used to develop the model segmentation and input. Due to the unavailability of required catchment runoff data, the NAM rainfall-runoff model was used to calculate runoff of all the sub-watersheds. The results reveal a potential pressure on the availability of groundwater and surface water in the lower part of River Francolí as was expected by the IPCC for Mediterranean river basins. The study also revealed that due to the complex hydrological regime existing in the study area and data scarcity, a comprehensive physically based method was required to better represent the interaction between groundwater and surface water. The combined ArcGIS/MIKE BASIN models appear as a useful tool to assess the hydrological cycle and to better understand water allocation to different sectors in the Francolí River watershed. Copyright © 2012 Elsevier B.V. All rights reserved.

Study of the adaptive refinement on an open source 2D shallow-water flow solver using quadtree grid for flash flood simulations.

Science.gov (United States)

Kirstetter, G.; Popinet, S.; Fullana, J. M.; Lagrée, P. Y.; Josserand, C.

2015-12-01

The full resolution of shallow-water equations for modeling flash floods may have a high computational cost, so that majority of flood simulation softwares used for flood forecasting uses a simplification of this model : 1D approximations, diffusive or kinematic wave approximations or exotic models using non-physical free parameters. These kind of approximations permit to save a lot of computational time by sacrificing in an unquantified way the precision of simulations. To reduce drastically the cost of such 2D simulations by quantifying the lost of precision, we propose a 2D shallow-water flow solver built with the open source code Basilisk1, which is using adaptive refinement on a quadtree grid. This solver uses a well-balanced central-upwind scheme, which is at second order in time and space, and treats the friction and rain terms implicitly in finite volume approach. We demonstrate the validity of our simulation on the case of the flood of Tewkesbury (UK) occurred in July 2007, as shown on Fig. 1. On this case, a systematic study of the impact of the chosen criterium for adaptive refinement is performed. The criterium which has the best computational time / precision ratio is proposed. Finally, we present the power law giving the computational time in respect to the maximum resolution and we show that this law for our 2D simulation is close to the one of 1D simulation, thanks to the fractal dimension of the topography. [1] http://basilisk.fr/

Numerical Simulation of the Effects of Water Surface in Building Environment

Science.gov (United States)

Li, Guangyao; Pan, Yuqing; Yang, Li

2018-03-01

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

Multiscale modeling of a rectifying bipolar nanopore: explicit-water versus implicit-water simulations.

Science.gov (United States)

Ható, Zoltán; Valiskó, Mónika; Kristóf, Tamás; Gillespie, Dirk; Boda, Dezsö

2017-07-21

In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore at two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics technique. In a reduced model, we use implicit water and apply the Local Equilibrium Monte Carlo method together with the Nernst-Planck transport equation. This hybrid method makes the fast calculation of ion transport possible at the price of lost details. We show that the implicit-water model is an appropriate representation of the explicit-water model when we look at the system at the device (i.e., input vs. output) level. The two models produce qualitatively similar behavior of the electrical current for different voltages and model parameters. Looking at the details of concentration and potential profiles, we find profound differences between the two models. These differences, however, do not influence the basic behavior of the model as a device because they do not influence the z-dependence of the concentration profiles which are the main determinants of current. These results then address an old paradox: how do reduced models, whose assumptions should break down in a nanoscale device, predict experimental data? Our simulations show that reduced models can still capture the overall device physics correctly, even though they get some important aspects of the molecular-scale physics quite wrong; reduced models work because they include the physics that is necessary from the point of view of device function. Therefore, reduced models can suffice for general device understanding and device design, but more detailed models might be needed for molecular level understanding.

The Consortium for Advanced Simulation of Light Water Reactors

International Nuclear Information System (INIS)

Szilard, Ronaldo; Zhang, Hongbin; Kothe, Douglas; Turinsky, Paul

2011-01-01

The Consortium for Advanced Simulation of Light Water Reactors (CASL) is a DOE Energy Innovation Hub for modeling and simulation of nuclear reactors. It brings together an exceptionally capable team from national labs, industry and academia that will apply existing modeling and simulation capabilities and develop advanced capabilities to create a usable environment for predictive simulation of light water reactors (LWRs). This environment, designated as the Virtual Environment for Reactor Applications (VERA), will incorporate science-based models, state-of-the-art numerical methods, modern computational science and engineering practices, and uncertainty quantification (UQ) and validation against data from operating pressurized water reactors (PWRs). It will couple state-of-the-art fuel performance, neutronics, thermal-hydraulics (T-H), and structural models with existing tools for systems and safety analysis and will be designed for implementation on both today's leadership-class computers and the advanced architecture platforms now under development by the DOE. CASL focuses on a set of challenge problems such as CRUD induced power shift and localized corrosion, grid-to-rod fretting fuel failures, pellet clad interaction, fuel assembly distortion, etc. that encompass the key phenomena limiting the performance of PWRs. It is expected that much of the capability developed will be applicable to other types of reactors. CASL's mission is to develop and apply modeling and simulation capabilities to address three critical areas of performance for nuclear power plants: (1) reduce capital and operating costs per unit energy by enabling power uprates and plant lifetime extension, (2) reduce nuclear waste volume generated by enabling higher fuel burnup, and (3) enhance nuclear safety by enabling high-fidelity predictive capability for component performance.

Development of capacitive sensor for automatically measuring tumbler water level with FEA simulation.

Science.gov (United States)

Wei, Qun; Kim, Mi-Jung; Lee, Jong-Ha

2018-01-01

Drinking water has several advantages that have already been established, such as improving blood circulation, reducing acid in the stomach, etc. However, due to people not noticing the amount of water they consume every time they drink, most people drink less water than the recommended daily allowance. In this paper, a capacitive sensor for developing an automatic tumbler to measure water level is proposed. Different than in previous studies, the proposed capacitive sensor was separated into two sets: the main sensor for measuring the water level in the tumbler, and the reference sensor for measuring the incremental level unit. In order to confirm the feasibility of the proposed idea, and to optimize the shape of the sensor, a 3D model of the capacitive sensor with the tumbler was designed and subjected to Finite Element Analysis (FEA) simulation. According to the simulation results, the electrodes were made of copper and assembled in a tumbler manufactured by a 3D printer. The tumbler was filled with water and was subjected to experiments in order to assess the sensor's performance. The comparison of experimental results to the simulation results shows that the measured capacitance value of the capacitive sensor changed linearly as the water level varied. This proves that the proposed sensor can accurately measure the water level in the tumbler. Additionally, by use of the curve fitting method, a compensation algorithm was found to match the actual level with the measured level. The experimental results proved that the proposed capacitive sensor is able to measure the actual water level in the tumbler accurately. A digital control part with micro-processor will be designed and fixed on the bottom of the tumbler for developing a smart tumbler.

Numerical simulation and structural optimization of the inclined oil/water separator.

Directory of Open Access Journals (Sweden)

Liqiong Chen

Full Text Available Improving the separation efficiency of the inclined oil/water separator, a new type of gravity separation equipment, is of great importance. In order to obtain a comprehensive understanding of the internal flow field of the separation process of oil and water within this separator, a numerical simulation based on Euler multiphase flow analysis and the realizable k-ε two equation turbulence model was executed using Fluent software. The optimal value ranges of the separator's various structural parameters used in the numerical simulation were selected through orthogonal array experiments. A field experiment on the separator was conducted with optimized structural parameters in order to validate the reliability of the numerical simulation results. The research results indicated that the horizontal position of the dispenser, the hole number, and the diameter had significant effects on the oil/water separation efficiency, and that the longitudinal position of the dispenser and the position of the weir plate had insignificant effects on the oil/water separation efficiency. The optimal structural parameters obtained through the orthogonal array experiments resulted in an oil/water separation efficiency of up to 95%, which was 4.996% greater than that realized by the original structural parameters.

Dynamic lifetimes of cagelike water clusters immersed in liquid water and their implications for hydrate nucleation studies

Energy Technology Data Exchange (ETDEWEB)

Guo, G.J.; Zhang, Y.G.; Li, M.; Wu, C.H. [Chinese Academy of Sciences, Inst. of Geology and Geophysics, Beijing (China). Key Laboratory of the Study of Earth' s Deep Interior

2008-07-01

In hydrate research fields, the hydrate nucleation mechanism still remains as an unsolved question. The static lifetimes of cagelike water clusters (CLWC) immersed in bulk liquid water have recently been measured by performing molecular dynamics simulations in the methane-water system, during which the member-water molecules of CLWCs are not allowed to exchange with their surrounding water molecules. This paper presented a study that measured the dynamic lifetimes of CLWCs permitting such water exchanges. The study involved re-analysis of previous simulation data that were used to study the effect of methane adsorption on the static lifetimes of a dodecahedral water cluster (DWC). The dynamic lifetimes of the DWC were calculated. The results of lifetime measurements of DWC in different systems were provided. The implications of this study for hydrate nucleation were also discussed. It was found that the dynamic lifetimes of CLWCs were not less than the static lifetimes previously obtained, and their ratio increased with the lifetime values. The results strengthened that CLWCs are metastable structures in liquid water and the occurrence probability of long-lived CLWCs will increase if one uses the dynamic lifetimes instead of the static lifetimes. 13 refs., 1 tab., 3 figs.

Simulation of Crop Growth and Water-Saving Irrigation Scenarios for Lettuce: A Monsoon-Climate Case Study in Kampong Chhnang, Cambodia

Directory of Open Access Journals (Sweden)

Pinnara Ket

2018-05-01

Full Text Available Setting up water-saving irrigation strategies is a major challenge farmers face, in order to adapt to climate change and to improve water-use efficiency in crop productions. Currently, the production of vegetables, such as lettuce, poses a greater challenge in managing effective water irrigation, due to their sensitivity to water shortage. Crop growth models, such as AquaCrop, play an important role in exploring and providing effective irrigation strategies under various environmental conditions. The objectives of this study were (i to parameterise the AquaCrop model for lettuce (Lactuca sativa var. crispa L. using data from farmers’ fields in Cambodia, and (ii to assess the impact of two distinct full and deficit irrigation scenarios in silico, using AquaCrop, under two contrasting soil types in the Cambodian climate. Field observations of biomass and canopy cover during the growing season of 2017 were used to adjust the crop growth parameters of the model. The results confirmed the ability of AquaCrop to correctly simulate lettuce growth. The irrigation scenario analysis suggested that deficit irrigation is a “silver bullet” water saving strategy that can save 20–60% of water compared to full irrigation scenarios in the conditions of this study.

Corrosion Inhibition Study of Al-Cu-Ni Alloy in Simulated Sea-Water ...

African Journals Online (AJOL)

Akorede

ABSTRACT: A study on the inhibition of Al-Cu-Ni alloy in simulated ... which the percentage of Copper, and Nickel were kept .... proceed based on equation of reaction in eqn (4). Al .... Sodium-Modified A356.0-Type Al-Si-Mg Alloy in Simulated.

GROWTH OF HETROTROPHIC BIOFILMS IN A WATER DISTRIBUTION SYSTEM SIMULATOR

Science.gov (United States)

The U.S. EPA has designed and constructed a distribution system simulator (DSS) to evaluate factors which influence water quality within water distribution systems. Six individual 25 meter lengths of 15 cm diameter ductile iron pipe are arranged into loop configurations. Each lo...

Simulation of stratospheric water vapor trends: impact on stratospheric ozone chemistry

Directory of Open Access Journals (Sweden)

A. Stenke

2005-01-01

Full Text Available A transient model simulation of the 40-year time period 1960 to 1999 with the coupled climate-chemistry model (CCM ECHAM4.L39(DLR/CHEM shows a stratospheric water vapor increase over the last two decades of 0.7 ppmv and, additionally, a short-term increase after major volcanic eruptions. Furthermore, a long-term decrease in global total ozone as well as a short-term ozone decline in the tropics after volcanic eruptions are modeled. In order to understand the resulting effects of the water vapor changes on lower stratospheric ozone chemistry, different perturbation simulations were performed with the CCM ECHAM4.L39(DLR/CHEM feeding the water vapor perturbations only to the chemistry part. Two different long-term perturbations of lower stratospheric water vapor, +1 ppmv and +5 ppmv, and a short-term perturbation of +2 ppmv with an e-folding time of two months were applied. An additional stratospheric water vapor amount of 1 ppmv results in a 5–10% OH increase in the tropical lower stratosphere between 100 and 30 hPa. As a direct consequence of the OH increase the ozone destruction by the HOx cycle becomes 6.4% more effective. Coupling processes between the HOx-family and the NOx/ClOx-family also affect the ozone destruction by other catalytic reaction cycles. The NOx cycle becomes 1.6% less effective, whereas the effectiveness of the ClOx cycle is again slightly enhanced. A long-term water vapor increase does not only affect gas-phase chemistry, but also heterogeneous ozone chemistry in polar regions. The model results indicate an enhanced heterogeneous ozone depletion during antarctic spring due to a longer PSC existence period. In contrast, PSC formation in the northern hemisphere polar vortex and therefore heterogeneous ozone depletion during arctic spring are not affected by the water vapor increase, because of the less PSC activity. Finally, this study shows that 10% of the global total ozone decline in the transient model run

Numerical simulation of water and sand blowouts when penetrating through shallow water flow formations in deep water drilling

Science.gov (United States)

Ren, Shaoran; Liu, Yanmin; Gong, Zhiwu; Yuan, Yujie; Yu, Lu; Wang, Yanyong; Xu, Yan; Deng, Junyu

2018-02-01

In this study, we applied a two-phase flow model to simulate water and sand blowout processes when penetrating shallow water flow (SWF) formations during deepwater drilling. We define `sand' as a pseudo-component with high density and viscosity, which can begin to flow with water when a critical pressure difference is attained. We calculated the water and sand blowout rates and analyzed the influencing factors from them, including overpressure of the SWF formation, as well as its zone size, porosity and permeability, and drilling speed (penetration rate). The obtained data can be used for the quantitative assessment of the potential severity of SWF hazards. The results indicate that overpressure of the SWF formation and its zone size have significant effects on SWF blowout. A 10% increase in the SWF formation overpressure can result in a more than 90% increase in the cumulative water blowout and a 150% increase in the sand blowout when a typical SWF sediment is drilled. Along with the conventional methods of well flow and pressure control, chemical plugging, and the application of multi-layer casing, water and sand blowouts can be effectively reduced by increasing the penetration rate. As such, increasing the penetration rate can be a useful measure for controlling SWF hazards during deepwater drilling.

Experiment and simulation study of laser dicing silicon with water-jet

Energy Technology Data Exchange (ETDEWEB)

Bao, Jiading; Long, Yuhong, E-mail: longyuhong@guet.edu.cn; Tong, Youqun; Yang, Xiaoqing; Zhang, Bin; Zhou, Zupeng

2016-11-30

Highlights: • The explosive melt expulsion could be a dominant process for the laser ablating silicon in liquids with ns-pulsed laser of 1064 nm irradiating. • Self-focusing phenomenon was found and its causes are analyzed. • SPH modeling technique was employed to understand the effect of water and water-jet on debris removal during water-jet laser machining. - Abstract: Water-jet laser processing is an internationally advanced technique, which combines the advantages of laser processing with water jet cutting. In the study, the experiment of water-jet laser dicing are conducted with ns pulsed laser of 1064 nm irradiating, and Smooth Particle Hydrodynamic (SPH) technique by AUTODYN software was modeled to research the fluid dynamics of water and melt when water jet impacting molten material. The silicon surface morphology of the irradiated spots has an appearance as one can see in porous formation. The surface morphology exhibits a large number of cavities which indicates as bubble nucleation sites. The observed surface morphology shows that the explosive melt expulsion could be a dominant process for the laser ablating silicon in liquids with nanosecond pulse laser of 1064 nm irradiating. Self-focusing phenomenon was found and its causes are analyzed. Smooth Particle Hydrodynamic (SPH) modeling technique was employed to understand the effect of water and water-jet on debris removal during water-jet laser machining.

Simulation of Intra- or transboundary surface-water-rights hierarchies using the farm process for MODFLOW-2000

Science.gov (United States)

Schmid, W.; Hanson, R.T.

2007-01-01

Water-rights driven surface-water allocations for irrigated agriculture can be simulated using the farm process for MODFLOW-2000. This paper describes and develops a model, which simulates routed surface-water deliveries to farms limited by streamflow, equal-appropriation allotments, or a ranked prior-appropriation system. Simulated diversions account for deliveries to all farms along a canal according to their water-rights ranking and for conveyance losses and gains. Simulated minimum streamflow requirements on diversions help guarantee supplies to senior farms located on downstream diverting canals. Prior appropriation can be applied to individual farms or to groups of farms modeled as "virtual farms" representing irrigation districts, irrigated regions in transboundary settings, or natural vegetation habitats. The integrated approach of jointly simulating canal diversions, surface-water deliveries subject to water-rights constraints, and groundwater allocations is verified on numerical experiments based on a realistic, but hypothetical, system of ranked virtual farms. Results are discussed in light of transboundary water appropriation and demonstrate the approach's suitability for simulating effects of water-rights hierarchies represented by international treaties, interstate stream compacts, intrastate water rights, or ecological requirements. ?? 2007 ASCE.

ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures

Science.gov (United States)

Sengul, Mert Y.; Randall, Clive A.; van Duin, Adri C. T.

2018-04-01

The intermolecular structure formation in liquid and supercritical acetic acid-water mixtures was investigated using ReaxFF-based molecular dynamics simulations. The microscopic structures of acetic acid-water mixtures with different acetic acid mole fractions (1.0 ≥ xHAc ≥ 0.2) at ambient and critical conditions were examined. The potential energy surface associated with the dissociation of acetic acid molecules was calculated using a metadynamics procedure to optimize the dissociation energy of ReaxFF potential. At ambient conditions, depending on the acetic acid concentration, either acetic acid clusters or water clusters are dominant in the liquid mixture. When acetic acid is dominant (0.4 ≤ xHAc), cyclic dimers and chain structures between acetic acid molecules are present in the mixture. Both structures disappear at increased water content of the mixture. It was found by simulations that the acetic acid molecules released from these dimer and chain structures tend to stay in a dipole-dipole interaction. These structural changes are in agreement with the experimental results. When switched to critical conditions, the long-range interactions (e.g., second or fourth neighbor) disappear and the water-water and acetic acid-acetic acid structural formations become disordered. The simulated radial distribution function for water-water interactions is in agreement with experimental and computational studies. The first neighbor interactions between acetic acid and water molecules are preserved at relatively lower temperatures of the critical region. As higher temperatures are reached in the critical region, these interactions were observed to weaken. These simulations indicate that ReaxFF molecular dynamics simulations are an appropriate tool for studying supercritical water/organic acid mixtures.

Simulation and experimental research on trans-media vehicle water-entry motion characteristics at low speed.

Science.gov (United States)

Yang, Jian; Li, Yongli; Feng, Jinfu; Hu, Junhua; Liu, An

2017-01-01

The motion characteristics of trans-media vehicles during the water-entry process were explored in this study in an effort to obtain the optimal water-entry condition of the vehicle for developing a novel, single control strategy integrating underwater non-control and in-air control. A water-entry dynamics model is established by combining the water-entry motion characteristics of the vehicle in uncontrolled conditions at low speed with time-varying parameters (e.g. buoyancy, added mass). A water-entry experiment is designed to confirm the effectiveness of the established model. After that, by comparing the experimental results with the simulated results, the model is further modified to more accurately reflect water-entry motion. The change laws of the vehicle's attitude and position during the water-entry process are also obtained by analyzing the simulation of the modified model under different velocity, angle, and angle of attack conditions. The results presented here have guiding significance for the future realization of reaching the stable underwater navigation state of the vehicle after water-entry process.

Simulation and experimental research on trans-media vehicle water-entry motion characteristics at low speed.

Directory of Open Access Journals (Sweden)

Jian Yang

Full Text Available The motion characteristics of trans-media vehicles during the water-entry process were explored in this study in an effort to obtain the optimal water-entry condition of the vehicle for developing a novel, single control strategy integrating underwater non-control and in-air control. A water-entry dynamics model is established by combining the water-entry motion characteristics of the vehicle in uncontrolled conditions at low speed with time-varying parameters (e.g. buoyancy, added mass. A water-entry experiment is designed to confirm the effectiveness of the established model. After that, by comparing the experimental results with the simulated results, the model is further modified to more accurately reflect water-entry motion. The change laws of the vehicle's attitude and position during the water-entry process are also obtained by analyzing the simulation of the modified model under different velocity, angle, and angle of attack conditions. The results presented here have guiding significance for the future realization of reaching the stable underwater navigation state of the vehicle after water-entry process.

Simulation study of soil water and heat dynamics at two sites with significant preferential flow

Science.gov (United States)

Votrubova, J.; Vogel, T.; Dohnal, M.; Tesar, M.

2012-04-01

Numerical models based on two hydraulically contrasting flow domains coupled through a simple transfer formula have become a useful tool for modeling both water flow and associated substance transport in structured soils. A comparative numerical study focused on the preferential flow effects on the soil heat transport is presented. Sites located in two different headwater catchments were included. Experimental catchment Liz is situated in a forested mountain area of Sumava Mts. in the southern part of the Czech Republic (altitude: 830 m, mean annual temperature: 6.3°C, mean annual precipitation: 861 mm). Uhlirska catchment is located in the north-west of the Czech Republic in Jizera Mts. and is currently undergoing reforestation (altitude: 820 m, mean annual temperature: 4.6°C, mean annual precipitation: 1400 mm). Both sites are instrumented for monitoring of the relevant meteorological and hydrological variables, as well as the soil moisture and temperature distribution. Changes of the soil water content and temperature during vegetation season were simulated. Model performance was qualitatively evaluated and shown to replicate the field measurements. The soils' heat budgets and the preferential flow effect thereon was compared and analyzed.

Thermodynamic simulation of ammonia-water absorption refrigeration system

Directory of Open Access Journals (Sweden)

Sathyabhama A.

2008-01-01

Full Text Available The ammonia-water absorption refrigeration system is attracting increasing research interests, since the system can be powered by waste thermal energy, thus reducing demand on electricity supply. The development of this technology demands reliable and effective system simulations. In this work, a thermodynamic simulation of the cycle is carried out to investigate the effects of different operating variables on the performance of the cycle. A computer program in C language is written for the performance analysis of the cycle.

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

Science.gov (United States)

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

1993-01-01

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

Control algorithm for multiscale flow simulations of water

DEFF Research Database (Denmark)

Kotsalis, E. M.; Walther, Jens Honore; Kaxiras, E.

2009-01-01

We present a multiscale algorithm to couple atomistic water models with continuum incompressible flow simulations via a Schwarz domain decomposition approach. The coupling introduces an inhomogeneity in the description of the atomistic domain and prevents the use of periodic boundary conditions...

TRNSYS coupled with previs for simulation and sizing of solar water heating system: University Campus as case study

International Nuclear Information System (INIS)

Dkiouak, R.; Ahachad, M.

2006-01-01

A solar plant for hot-water production was investigated by the dynamic simulation code TRNSYS coupled with PREVIS code. Typical daily university campus consumption for a 240 students was considered. The hot-water demand temperature (45 degree centigrade) is controlled by a conventional fuel auxiliary heater and a tempering valve. The fluids circulate by pumps activated by electricity. Annual energy performance, in terms of solar fraction, was calculated for Tangier.(Author)

Planning for Regional Water Resources in Northwest China Using a Dynamic Simulation Model

Science.gov (United States)

Chen, C.; Kalra, A.; Ahmad, S.

2014-12-01

Problem of water scarcity is prominent in northwest China due to its typical desert climate. Exceedence of sustainable yield of groundwater resources has resulted in groundwater depletion, which has raised a series of issues such as drying wells, increasing pumping costs and environmental damage. With a rapid agricultural and economic development, population increase has added extra stress on available water resources by increasing municipal, agricultural and industrial demands. This necessitates efficient water resources management strategies with better understanding of the causes of water stress and options for sustainable development of economy and management of environment. This study focuses on simulating the water supply and demand, under the influence of changing climate, for Shanshan County, located in northwest of China. A dynamic simulation model is developed using the modeling tool Stella for monthly water balance for the period ranging from 2000-2030. Different future water demand and supply scenarios are developed to represent: (1) base scenario- with current practices; (2) change of the primary water source; (3) improvement of irrigation efficiency; (4) reduction of irrigation area; and (5) reduction of industrial water demand. The results indicate that besides growing demand, the low water use efficiency and low level of water reuse are the primary concerns for water scarcity. Groundwater recharge and abstraction could be balanced by 2030, by reducing industrial demand by 50% and using high efficiency irrigation for agriculture. The model provided a better understanding of the effect of different policies and can help in identifying water resources management strategies.

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

Science.gov (United States)

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

2015-12-01

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

Startup transient simulation for natural circulation boiling water reactors in PUMA facility

International Nuclear Information System (INIS)

Kuran, S.; Xu, Y.; Sun, X.; Cheng, L.; Yoon, H.J.; Revankar, S.T.; Ishii, M.; Wang, W.

2006-01-01

In view of the importance of instabilities that may occur at low-pressure and -flow conditions during the startup of natural circulation boiling water reactors, startup simulation experiments were performed in the Purdue University Multi-Dimensional Integral Test Assembly (PUMA) facility. The simulations used pressure scaling and followed the startup procedure of a typical natural circulation boiling water reactor. Two simulation experiments were performed for the reactor dome pressures ranging from 55 kPa to 1 MPa, where the instabilities may occur. The experimental results show the signature of condensation-induced oscillations during the single-phase-to-two-phase natural circulation transition. The results also suggest that a rational startup procedure is needed to overcome the startup instabilities in natural circulation boiling water reactor designs

Simulation of Water Environmental Capacity and Pollution Load Reduction Using QUAL2K for Water Environmental Management

Science.gov (United States)

Zhang, Ruibin; Qian, Xin; Yuan, Xingcheng; Ye, Rui; Xia, Bisheng; Wang, Yulei

2012-01-01

In recent years, water quality degradation associated with rapid socio-economic development in the Taihu Lake Basin, China, has attracted increasing attention from both the public and the Chinese government. The primary sources of pollution in Taihu Lake are its inflow rivers and their tributaries. Effective water environmental management strategies need to be implemented in these rivers to improve the water quality of Taihu Lake, and to ensure sustainable development in the region. The aim of this study was to provide a basis for water environmental management decision-making. In this study, the QUAL2K model for river and stream water quality was applied to predict the water quality and environmental capacity of the Hongqi River, which is a polluted tributary in the Taihu Lake Basin. The model parameters were calibrated by trial and error until the simulated results agreed well with the observed data. The calibrated QUAL2K model was used to calculate the water environmental capacity of the Hongqi River, and the water environmental capacities of CODCr NH3-N, TN, and TP were 17.51 t, 1.52 t, 2.74 t and 0.37 t, respectively. The results showed that the NH3-N, TN, and TP pollution loads of the studied river need to be reduced by 50.96%, 44.11%, and 22.92%, respectively to satisfy the water quality objectives. Thus, additional water pollution control measures are needed to control and reduce the pollution loads in the Hongqi River watershed. The method applied in this study should provide a basis for water environmental management decision-making. PMID:23222206

Simulation of water environmental capacity and pollution load reduction using QUAL2K for water environmental management.

Science.gov (United States)

Zhang, Ruibin; Qian, Xin; Yuan, Xingcheng; Ye, Rui; Xia, Bisheng; Wang, Yulei

2012-12-07

In recent years, water quality degradation associated with rapid socio-economic development in the Taihu Lake Basin, China, has attracted increasing attention from both the public and the Chinese government. The primary sources of pollution in Taihu Lake are its inflow rivers and their tributaries. Effective water environmental management strategies need to be implemented in these rivers to improve the water quality of Taihu Lake, and to ensure sustainable development in the region. The aim of this study was to provide a basis for water environmental management decision-making. In this study, the QUAL2K model for river and stream water quality was applied to predict the water quality and environmental capacity of the Hongqi River, which is a polluted tributary in the Taihu Lake Basin. The model parameters were calibrated by trial and error until the simulated results agreed well with the observed data. The calibrated QUAL2K model was used to calculate the water environmental capacity of the Hongqi River, and the water environmental capacities of COD(Cr) NH(3)-N, TN, and TP were 17.51 t, 1.52 t, 2.74 t and 0.37 t, respectively. The results showed that the NH(3)-N, TN, and TP pollution loads of the studied river need to be reduced by 50.96%, 44.11%, and 22.92%, respectively to satisfy the water quality objectives. Thus, additional water pollution control measures are needed to control and reduce the pollution loads in the Hongqi River watershed. The method applied in this study should provide a basis for water environmental management decision-making.

Simulation of Water Environmental Capacity and Pollution Load Reduction Using QUAL2K for Water Environmental Management

Directory of Open Access Journals (Sweden)

Yulei Wang

2012-12-01

Full Text Available In recent years, water quality degradation associated with rapid socio-economic development in the Taihu Lake Basin, China, has attracted increasing attention from both the public and the Chinese government. The primary sources of pollution in Taihu Lake are its inflow rivers and their tributaries. Effective water environmental management strategies need to be implemented in these rivers to improve the water quality of Taihu Lake, and to ensure sustainable development in the region. The aim of this study was to provide a basis for water environmental management decision-making. In this study, the QUAL2K model for river and stream water quality was applied to predict the water quality and environmental capacity of the Hongqi River, which is a polluted tributary in the Taihu Lake Basin. The model parameters were calibrated by trial and error until the simulated results agreed well with the observed data. The calibrated QUAL2K model was used to calculate the water environmental capacity of the Hongqi River, and the water environmental capacities of CODCr NH3-N, TN, and TP were 17.51 t, 1.52 t, 2.74 t and 0.37 t, respectively. The results showed that the NH3-N, TN, and TP pollution loads of the studied river need to be reduced by 50.96%, 44.11%, and 22.92%, respectively to satisfy the water quality objectives. Thus, additional water pollution control measures are needed to control and reduce the pollution loads in the Hongqi River watershed. The method applied in this study should provide a basis for water environmental management decision-making.

A case study of environmental assisted cracking in a low alloy steel under simulated environment of pressurized water reactor

International Nuclear Information System (INIS)

Shahzad, M.; Qureshi, A.H.; Waqas, H.; Hussain, N.

2011-01-01

Highlights: → We study environmental assisted cracking (EAC) in simulated PWR environment. → The corrosion rate in simulated coolant is low but increases with B conc. → A516 steel shows EAC in simulated coolant particularly at high oxygen levels. → Fracture occurs when the surface cracks join the subsurface cracks. → Corrosion of MnS inclusions and ferrite provide crack nucleation sites. -- Abstract: The electromechanical behavior of a pressure vessel grade steel A516 has been investigated using potentiodynamic polarization curves and slow strain rate test (SSRT) in simulated environment of pressurized water reactor. The anodic polarization behavior shows that the steel remains active in the solution till localized attack (pitting) starts. The cracks initiated at the surface propagate in a trans-granular mode. These cracks are initiated at the inclusion (MnS) sites and at the interfaces between local anode (ferrite) and local cathode (pearlite). It seems that the ultimate fracture occurs when the propagating surface cracks join the subsurface hydrogen induced cracks. The addition of oxygen in the testing chamber to supersaturation levels shifts the corrosion potential to anodic side and significantly lowers the strength and ductility. Compared to the room temperature properties, the UTS and tensile elongation in various simulated conditions are reduced by 10-25% and 25-75%, respectively.

Three-dimensional simulation of a rock slide impact into water

Science.gov (United States)

Weaver, R.; Gisler, G.; Gittings, M.; Ranta, D.

2007-12-01

The steep-sided fjords of western Norway have experienced numerous rock slide events that sometimes produced devastating tsunamis. The 1934 slide in the Tafjord region, when some 3 million cubic meters of rock plunged into the water, resulted in waves tens of meters high that destroyed two villages and killed about 40 people. A similarly dangerous situation exists now in Sunnylvsfjord, where a major expanding crack in the fjord wall at Aknes threatens to release from 5 to 40 million cubic meters of rock into the water. Such an event would devastate a large region, including the Geiranger Fjord, a UN World Heritage Site that is extremely popular with tourists. The Norwegian Government's Aknes-Tafjord project is responsible for studying and monitoring the potential slide area and for providing adequate warning to protect lives and property. In order to better understand tsunami generation from such events, we have performed 3-dimensional fully compressible hydrodynamical simulations of the impact of a large number of boulders from a steep slope into a deep body of water. We use the Los Alamos/SAIC adaptive-mesh-refined SAGE code, previously used to model tsunamis from underwater explosions, asteroid impacts, and both subaqueous and subaerial landslide sources. We find the interaction of boulders and water to be extremely turbulent and dissipative. It differs markedly from simulations of large-block impacts in similar geometry. No more than about 15% of the potential energy of the boulders ends up in the water wave. The rest of the energy goes into heating the boulders (and presumably fragmenting them, though that physics is not included) into generating winds, heating air and water, and generating turbulence. In the near field, the waves produced by the impact can be quite high -- tens of meters -- and have the potential to devastate coastlines at substantial distances from the site along a narrow fjord system.

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

Science.gov (United States)

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

2014-12-01

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

Simulation of ground-water flow and evaluation of water-management alternatives in the upper Charles River basin, eastern Massachusetts

Science.gov (United States)

DeSimone, Leslie A.; Walter, Donald A.; Eggleston, John R.; Nimiroski, Mark T.

2002-01-01

Ground water is the primary source of drinking water for towns in the upper Charles River Basin, an area of 105 square miles in eastern Massachusetts that is undergoing rapid growth. The stratified-glacial aquifers in the basin are high yield, but also are thin, discontinuous, and in close hydraulic connection with streams, ponds, and wetlands. Water withdrawals averaged 10.1 million gallons per day in 1989?98 and are likely to increase in response to rapid growth. These withdrawals deplete streamflow and lower pond levels. A study was conducted to develop tools for evaluating water-management alternatives at the regional scale in the basin. Geologic and hydrologic data were compiled and collected to characterize the ground- and surface-water systems. Numerical flow modeling techniques were applied to evaluate the effects of increased withdrawals and altered recharge on ground-water levels, pond levels, and stream base flow. Simulation-optimization methods also were applied to test their efficacy for management of multiple water-supply and water-resource needs. Steady-state and transient ground-water-flow models were developed using the numerical modeling code MODFLOW-2000. The models were calibrated to 1989?98 average annual conditions of water withdrawals, water levels, and stream base flow. Model recharge rates were varied spatially, by land use, surficial geology, and septic-tank return flow. Recharge was changed during model calibration by means of parameter-estimation techniques to better match the estimated average annual base flow; area-weighted rates averaged 22.5 inches per year for the basin. Water withdrawals accounted for about 7 percent of total simulated flows through the stream-aquifer system and were about equal in magnitude to model-calculated rates of ground-water evapotranspiration from wetlands and ponds in aquifer areas. Water withdrawals as percentages of total flow varied spatially and temporally within an average year; maximum values were

Design of virtual SCADA simulation system for pressurized water reactor

International Nuclear Information System (INIS)

Wijaksono, Umar; Abdullah, Ade Gafar; Hakim, Dadang Lukman

2016-01-01

The Virtual SCADA system is a software-based Human-Machine Interface that can visualize the process of a plant. This paper described the results of the virtual SCADA system design that aims to recognize the principle of the Nuclear Power Plant type Pressurized Water Reactor. This simulation uses technical data of the Nuclear Power Plant Unit Olkiluoto 3 in Finland. This device was developed using Wonderware Intouch, which is equipped with manual books for each component, animation links, alarm systems, real time and historical trending, and security system. The results showed that in general this device can demonstrate clearly the principles of energy flow and energy conversion processes in Pressurized Water Reactors. This virtual SCADA simulation system can be used as instructional media to recognize the principle of Pressurized Water Reactor

Design of virtual SCADA simulation system for pressurized water reactor

Energy Technology Data Exchange (ETDEWEB)

Wijaksono, Umar, E-mail: umar.wijaksono@student.upi.edu; Abdullah, Ade Gafar; Hakim, Dadang Lukman [Electrical Power System Research Group, Department of Electrical Engineering Education, Jl. Dr. Setiabudi No. 207 Bandung, Indonesia 40154 (Indonesia)

2016-02-08

The Virtual SCADA system is a software-based Human-Machine Interface that can visualize the process of a plant. This paper described the results of the virtual SCADA system design that aims to recognize the principle of the Nuclear Power Plant type Pressurized Water Reactor. This simulation uses technical data of the Nuclear Power Plant Unit Olkiluoto 3 in Finland. This device was developed using Wonderware Intouch, which is equipped with manual books for each component, animation links, alarm systems, real time and historical trending, and security system. The results showed that in general this device can demonstrate clearly the principles of energy flow and energy conversion processes in Pressurized Water Reactors. This virtual SCADA simulation system can be used as instructional media to recognize the principle of Pressurized Water Reactor.

Molecular Dynamics Study of Water Molecules in Interlayer of 14 ^|^Aring; Tobermorite

KAUST Repository

Yoon, Seyoon

2013-01-01

The molecular structure and dynamics of interlayer water of 14 Å tobermorite are investigated based on molecular dynamics (MD) simulations. Calculated structural parameters of the interlayer water configuration are in good agreement with current knowledge of the refined structure. The MD simulations provide detailed information on the position and mobility of the hydrogen and oxygen of interlayer water, as well as its self-diffusion coefficient, through the interlayer of 14 Å tobermorite. Comparison of the MD simulation results at 100 and 300 K demonstrates that water molecules in the interlayer maintain their structure but change their mobility. The dominant configuration and self-diffusion coefficient of interlayer water are obtained in this study. Copyright © 2013 Japan Concrete Institute.

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water

Science.gov (United States)

Wu, Xiongwu; Brooks, Bernard R.

2015-01-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66’s pKa. PMID:26506245

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water.

Directory of Open Access Journals (Sweden)

Xiongwu Wu

2015-10-01

Full Text Available Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66's pKa.

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water.

Science.gov (United States)

Wu, Xiongwu; Brooks, Bernard R

2015-10-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66's pKa.

Water Flow Simulation using Smoothed Particle Hydrodynamics (SPH)

Science.gov (United States)

Vu, Bruce; Berg, Jared; Harris, Michael F.

2014-01-01

Simulation of water flow from the rainbird nozzles has been accomplished using the Smoothed Particle Hydrodynamics (SPH). The advantage of using SPH is that no meshing is required, thus the grid quality is no longer an issue and accuracy can be improved.

Simulation of Deposition the Corrosion Waste in a Water Distribution System

Directory of Open Access Journals (Sweden)

Peráčková Jana

2013-04-01

Full Text Available In water distribution systems can be found particles of rust and other mechanical contaminants. The particles are deposited in locations where the low velocity of water flow. Where a can cause the pitting corrosion. Is a concern in the systems made of galvanized steel pipes. The contribution deals with CFD (Computational Fluid Dynamics simulations of water flow and particles deposition in water distribution system. CFD Simulations were compared with the corrosive deposits in real pipeline. Corrosion is a spontaneous process of destruction of metal material due to electrochemical reactions of metal with the aggressive surrounding. Electrochemical corrosion is caused by the thermodynamic instability of metal and therefore can not be completely suppress, it can only influence the speed of corrosion. The requirement is to keep metal properties during the whole its lifetime. Requested service lifetime the water pipe according to EN 806-2 is 50 years.

Implications of the modelling of stratified hot water storage tanks in the simulation of CHP plants

Energy Technology Data Exchange (ETDEWEB)

Campos Celador, A., E-mail: alvaro.campos@ehu.es [ENEDI Research Group-University of the Basque Country, Departamento de Maquinas y Motores Termicos, E.T.S.I. de Bilbao Alameda de Urquijo, s/n 48013 Bilbao, Bizkaia (Spain); Odriozola, M.; Sala, J.M. [ENEDI Research Group-University of the Basque Country, Departamento de Maquinas y Motores Termicos, E.T.S.I. de Bilbao Alameda de Urquijo, s/n 48013 Bilbao, Bizkaia (Spain)

2011-08-15

Highlights: {yields} Three different modelling approaches for simulation of hot water tanks are presented. {yields} The three models are simulated within a residential cogeneration plant. {yields} Small differences in the results are found by an energy and exergy analysis. {yields} Big differences between the results are found by an advanced exergy analysis. {yields} Results on the feasibility study are explained by the advanced exergy analysis. - Abstract: This paper considers the effect that different hot water storage tank modelling approaches have on the global simulation of residential CHP plants as well as their impact on their economic feasibility. While a simplified assessment of the heat storage is usually considered in the feasibility studies of CHP plants in buildings, this paper deals with three different levels of modelling of the hot water tank: actual stratified model, ideal stratified model and fully mixed model. These three approaches are presented and comparatively evaluated under the same case of study, a cogeneration plant with thermal storage meeting the loads of an urbanisation located in the Bilbao metropolitan area (Spain). The case of study is simulated by TRNSYS for each one of the three modelling cases and the so obtained annual results are analysed from both a First and Second-Law-based viewpoint. While the global energy and exergy efficiencies of the plant for the three modelling cases agree quite well, important differences are found between the economic results of the feasibility study. These results can be predicted by means of an advanced exergy analysis of the storage tank considering the endogenous and exogenous exergy destruction terms caused by the hot water storage tank.

Simulation of water movement and NaCl transport

International Nuclear Information System (INIS)

Li Xun; Zheng Zhihong; Yang Zeping

2008-01-01

Modeling of water flow and solute transport in the near-field of a high-level radioactive waste repository with TOUGH2 is done. The results show that salt accumulation in buffer material is not so significant, precipitation does not occur throughout the period covered by our simualtions. Further more, the changeable law of volumetric water content, liquid velocity and dissolved concentration of sodium chloride with simulated time or distance are attained, which is the base of understanding evolvement of near-field. (authors)

Primary biodegradation of veterinary antibiotics in aerobic and anaerobic surface water simulation systems

DEFF Research Database (Denmark)

Ingerslev, Flemming; Toräng, Lars; Loke, M.-L.

2001-01-01

The primary aerobic and anaerobic biodegradability at intermediate concentrations (50-5000 mug/l) of the antibiotics olaquindox (OLA), metronidazole (MET), tylosin (TYL) and oxytetracycline (OTC) was studied in a simple shake flask system simulating the conditions in surface waters. The purpose...

Simulation of water column separation in Francis pump-turbine draft tube

International Nuclear Information System (INIS)

Nicolet, C; Alligne, S; Bergant, A; Avellan, F

2012-01-01

The paper presents the modelling, simulation and analysis of the transient behaviour of a 340 MW pump-turbine in case of emergency shutdown in turbine mode with focus on possible draft tube water column separation. The model of a pumped storage power plant with simplified layout is presented. This model includes a penstock feeding one 340MW pump-turbine with the related rotating inertia and a tailrace tunnel. The model of the tailrace tunnel allowing for water column separation simulation is introduced. The simulation results of the transient behaviour of the pump-turbine in case of emergency shutdown in generating mode, with and without downstream water column separation model are presented for different degree of severity triggered by the submergence and the tailrace tunnel length. The amplitudes of the pressure peaks induced by the cavity collapse are analysed with respect to the pressure drop magnitude and tailrace dimensions. The maximum and minimum pressure amplitudes obtained along the tailrace tunnel are analysed for different test case conditions.

Integrated hydraulic and organophosphate pesticide injection simulations for enhancing event detection in water distribution systems.

Science.gov (United States)

Schwartz, Rafi; Lahav, Ori; Ostfeld, Avi

2014-10-15

As a complementary step towards solving the general event detection problem of water distribution systems, injection of the organophosphate pesticides, chlorpyrifos (CP) and parathion (PA), were simulated at various locations within example networks and hydraulic parameters were calculated over 24-h duration. The uniqueness of this study is that the chemical reactions and byproducts of the contaminants' oxidation were also simulated, as well as other indicative water quality parameters such as alkalinity, acidity, pH and the total concentration of free chlorine species. The information on the change in water quality parameters induced by the contaminant injection may facilitate on-line detection of an actual event involving this specific substance and pave the way to development of a generic methodology for detecting events involving introduction of pesticides into water distribution systems. Simulation of the contaminant injection was performed at several nodes within two different networks. For each injection, concentrations of the relevant contaminants' mother and daughter species, free chlorine species and water quality parameters, were simulated at nodes downstream of the injection location. The results indicate that injection of these substances can be detected at certain conditions by a very rapid drop in Cl2, functioning as the indicative parameter, as well as a drop in alkalinity concentration and a small decrease in pH, both functioning as supporting parameters, whose usage may reduce false positive alarms. Copyright © 2014 Elsevier Ltd. All rights reserved.

Computational Simulation of a Water-Cooled Heat Pump

Science.gov (United States)

Bozarth, Duane

2008-01-01

A Fortran-language computer program for simulating the operation of a water-cooled vapor-compression heat pump in any orientation with respect to gravity has been developed by modifying a prior general-purpose heat-pump design code used at Oak Ridge National Laboratory (ORNL).

Evaluating the Laplace pressure of water nanodroplets from simulations

Science.gov (United States)

Malek, Shahrazad M. A.; Sciortino, Francesco; Poole, Peter H.; Saika-Voivod, Ivan

2018-04-01

We calculate the components of the microscopic pressure tensor as a function of radial distance r from the centre of a spherical water droplet, modelled using the TIP4P/2005 potential. To do so, we modify a coarse-graining method for calculating the microscopic pressure (Ikeshoji et al 2003 Mol. Simul. 29 101) in order to apply it to a rigid molecular model of water. As test cases, we study nanodroplets ranging in size from 776 to 2880 molecules at 220 K. Beneath a surface region comprising approximately two molecular layers, the pressure tensor becomes approximately isotropic and constant with r. We find that the dependence of the pressure on droplet radius is that expected from the Young-Laplace equation, despite the small size of the droplets.

A simplified approach for the simulation of water-in-oil emulsions in gravity separators

Energy Technology Data Exchange (ETDEWEB)

Lakehal, D.; Narayanan, C. [ASCOMP GmbH, Zurich (Switzerland); Vilagines, R.; Akhras, A.R. [Saudi Aramco, Dhahran (Saudi Arabia). Research and Development Center

2009-07-01

A new method of simulating 3-phase flow separation processes in a crude oil product was presented. The aim of the study was to increase the liquid capacity of the vessels and develop methods of testing variable flow entry procedures. The simulated system was based on gravity separation. Oil well streams were injected into large tanks where gas, oil and water were separated under the action of inertia and gravity. An interface tracking technique was combined with a Euler-Euler model developed as part of a computational fluid dynamics (CFD) program. Emulsion physics were modelled by interface tracking between the gas and oil-in-water liquid mixture. Additional scalar transport equations were solved in order to account for the diffusive process between the oil and water. Various settling velocity models were used to consider the settling of the dispersed water phase in oil. Changes in viscosity and non-Newtonian emulsion behaviour were also considered. The study showed that the interface tracking technique accurately predicted flow when combined with an emulsion model designed to account for the settling of water in the oil phase. Further research is now being conducted to validate computational results against in situ measurements. 13 refs., 1 tab., 8 figs.

Simulation of ground-water flow and solute transport in the Glen Canyon aquifer, East-Central Utah

Science.gov (United States)

Freethey, Geoffrey W.; Stolp, Bernard J.

2010-01-01

The extraction of methane from coal beds in the Ferron coal trend in central Utah started in the mid-1980s. Beginning in 1994, water from the extraction process was pressure injected into the Glen Canyon aquifer. The lateral extent of the aquifer that could be affected by injection is about 7,600 square miles. To address regional-scale effects of injection over a decadal time frame, a conceptual model of ground-water movement and transport of dissolved solids was formulated. A numerical model that incorporates aquifer concepts was then constructed and used to simulate injection.The Glen Canyon aquifer within the study area is conceptualized in two parts—an active area of ground-water flow and solute transport that exists between recharge areas in the San Rafael Swell and Desert, Waterpocket Fold, and Henry Mountains and discharge locations along the Muddy, Dirty Devil, San Rafael, and Green Rivers. An area of little or negligible ground-water flow exists north of Price, Utah, and beneath the Wasatch Plateau. Pressurized injection of coal-bed methane production water occurs in this area where dissolved-solids concentrations can be more than 100,000 milligrams per liter. Injection has the potential to increase hydrologic interaction with the active flow area, where dissolved-solids concentrations are generally less than 3,000 milligrams per liter.Pressurized injection of coal-bed methane production water in 1994 initiated a net addition of flow and mass of solutes into the Glen Canyon aquifer. To better understand the regional scale hydrologic interaction between the two areas of the Glen Canyon aquifer, pressurized injection was numerically simulated. Data constraints precluded development of a fully calibrated simulation; instead, an uncalibrated model was constructed that is a plausible representation of the conceptual flow and solute-transport processes. The amount of injected water over the 36-year simulation period is about 25,000 acre-feet. As a result

Hydrogeology, water quality, and simulated effects of ground-water withdrawals from the Floridan aquifer system, Seminole County and vicinity, Florida

Science.gov (United States)

Spechler, Rick M.; Halford, Keith J.

2001-01-01

The hydrogeology and ground-water quality of Seminole County in east-central Florida was evaluated. A ground-water flow model was developed to simulate the effects of both present day (September 1996 through August 1997) and projected 2020 ground-water withdrawals on the water levels in the surficial aquifer system and the potentiometric surface of the Upper and Lower Floridan aquifers in Seminole County and vicinity. The Floridan aquifer system is the major source of ground water in the study area. In 1965, ground-water withdrawals from the Floridan aquifer system in Seminole County were about 11 million gallons per day. In 1995, withdrawals totaled about 69 million gallons per day. Of the total ground water used in 1995, 74 percent was for public supply, 12 percent for domestic self-supplied, 10 percent for agriculture self-supplied, and 4 percent for recreational irrigation. The principal water-bearing units in Seminole County are the surficial aquifer system and the Floridan aquifer system. The two aquifer systems are separated by the intermediate confining unit, which contains beds of lower permeability sediments that confine the water in the Floridan aquifer system. The Floridan aquifer system has two major water-bearing zones (the Upper Floridan aquifer and the Lower Floridan aquifer), which are separated by a less-permeable semiconfining unit. Upper Floridan aquifer water levels and spring flows have been affected by ground-water development. Long-term hydrographs of four wells tapping the Upper Floridan aquifer show a general downward trend from the early 1950's until 1990. The declines in water levels are caused predominantly by increased pumpage and below average annual rainfall. From 1991 to 1998, water levels rose slightly, a trend that can be explained by an increase in average annual rainfall. Long-term declines in the potentiometric surface varied throughout the area, ranging from about 3 to 12 feet. Decreases in spring discharge also have been

Homogeneous nucleation of water in argon : nucleation rate computation from molecular simulations of TIP4P and TIP4P/2005 water model

NARCIS (Netherlands)

Dumitrescu, Lucia R.; Smeulders, David M.J.; Dam, Jacques A.M.; Gaastra-Nedea, Silvia V.

2017-01-01

Molecular dynamics (MD) simulations were conducted to study nucleation of water at 350 K in argon using TIP4P and TIP4P/2005 water models. We found that the stability of any cluster, even if large, strongly depends on the energetic interactions with its vicinity, while the stable clusters change

Validation of AquaCrop Model for Simulation of Winter Wheat Yield and Water Use Efficiency under Simultaneous Salinity and Water Stress

Directory of Open Access Journals (Sweden)

M. Mohammadi

2016-02-01

Full Text Available Introduction: FAO AquaCrop model (Raes et al., 2009a; Steduto et al., 2009 is a user-friendly and practitioner oriented type of model, because it maintains an optimal balance between accuracy, robustness, and simplicity; and it requires a relatively small number of model input parameters. The FAO AquaCrop model predicts crop productivity, water requirement, and water use efficiency under water-limiting and saline water conditions. This model has been tested and validated for different crops such as maize, sunflower and wheat (T. aestivum L. under diverse environments. In most of arid and semi-arid regions water shortage is associated with reduction in water quality (i.e. increasing salinity. Plants in these regions in terms of water quality and quantity may be affected by simultaneous salinity and water stress. Therefore, in this study, the AquaCrop model was evaluated under simultaneous salinity and water stress. In this study, AquaCrop Model (v4.0 was used. This version was developed in 2012 to quantify the effects of salinity. Therefore, the objectives of this study were: i evaluation of AquaCrop model (v4.0 to simulate wheat yield and water use efficiency under simultaneous salinity and water stress conditions in an arid region of Birjand, Iran and ii Using different treatments for nested calibration and validation of AquaCrop model. Materials and Methods: This study was carried out as split plot design (factorial form in Birjand, east of Iran, in order to evaluate the AquaCrop model.Treatments consisted of three levels of irrigation water salinity (S1, S2, S3 corresponding to 1.4, 4.5, 9.6 dS m-1 as main plot, two wheat varieties (Ghods and Roshan, and four levels of irrigation water amount (I1, I2, I3, I4 corresponding to 125, 100, 75, 50% water requirement as sub plot. First, AquaCrop model was run with the corresponding data of S1 treatments (for all I1, I2, I3, and I4 and the results (wheat grain yield, average of soil water content

[Simulation of water and carbon fluxes in harvard forest area based on data assimilation method].

Science.gov (United States)

Zhang, Ting-Long; Sun, Rui; Zhang, Rong-Hua; Zhang, Lei

2013-10-01

Model simulation and in situ observation are the two most important means in studying the water and carbon cycles of terrestrial ecosystems, but have their own advantages and shortcomings. To combine these two means would help to reflect the dynamic changes of ecosystem water and carbon fluxes more accurately. Data assimilation provides an effective way to integrate the model simulation and in situ observation. Based on the observation data from the Harvard Forest Environmental Monitoring Site (EMS), and by using ensemble Kalman Filter algorithm, this paper assimilated the field measured LAI and remote sensing LAI into the Biome-BGC model to simulate the water and carbon fluxes in Harvard forest area. As compared with the original model simulated without data assimilation, the improved Biome-BGC model with the assimilation of the field measured LAI in 1998, 1999, and 2006 increased the coefficient of determination R2 between model simulation and flux observation for the net ecosystem exchange (NEE) and evapotranspiration by 8.4% and 10.6%, decreased the sum of absolute error (SAE) and root mean square error (RMSE) of NEE by 17.7% and 21.2%, and decreased the SAE and RMSE of the evapotranspiration by 26. 8% and 28.3%, respectively. After assimilated the MODIS LAI products of 2000-2004 into the improved Biome-BGC model, the R2 between simulated and observed results of NEE and evapotranspiration was increased by 7.8% and 4.7%, the SAE and RMSE of NEE were decreased by 21.9% and 26.3%, and the SAE and RMSE of evapotranspiration were decreased by 24.5% and 25.5%, respectively. It was suggested that the simulation accuracy of ecosystem water and carbon fluxes could be effectively improved if the field measured LAI or remote sensing LAI was integrated into the model.

Extraction of Water from Martian Regolith Simulant via Open Reactor Concept

Science.gov (United States)

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

2018-01-01

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

Interpretation of Water Tracer Simulation in the H-1 Segment of the Gullfaks Field

Energy Technology Data Exchange (ETDEWEB)

Moid, Farrukh

2000-07-01

This thesis describes the water tracer simulation in the H-1 segment of the Gullfaks field. Three passive water tracer slugs were injected from the two producing wells during water flooding, pressure maintenance and reservoir monitoring program in the Gullfaks field. The same program is considered in this thesis. Computer Modelling Group's (CMG) simulator STARS is used for the general reservoir simulation and a separate module for tracer flow (ITRC-SIM) which is incorporated in the STARS and developed at Institute For Energy (IFE) is used for the tracer simulation. Water cut and tracer concentration data are used in history matching of the field. History matching is performed by changing the transmissibility and permeability of different layers; also the effect of changing saturations near the well bore on history matching is examined. It is noted that water cut is sensitive to transmissibility of the layers and the saturation around the well bore. Tracers are found to be moving in the most permeable layers. The corresponding history matching of water and tracer production shows a severe loss of first tracer injected because of imbibition process. Water phase velocity and areal communication between different wells are determined. Advance numerical features of tracer module ITRC-SIM such as flux limiting scheme and grid refinement scheme are evaluated and are found to be an important tool for reducing the numerical smearing. The effects of dispersion and diffusion on tracer response curve are also evaluated. Dispersion makes the tracer concentration curve smeared. Simulation results of water cut and tracer concentration show a good history match for this reservoir. The improved simulation model and the tracer module for this reservoir can be used for the prediction of future performance of the reservoir and interpretation of the tracer behaviour in the reservoir. (author)

Simulation of Water Gas Shift Zeolite Membrane Reactor

Science.gov (United States)

Makertiharta, I. G. B. N.; Rizki, Z.; Zunita, Megawati; Dharmawijaya, P. T.

2017-07-01

The search of alternative energy sources keeps growing from time to time. Various alternatives have been introduced to reduce the use of fossil fuel, including hydrogen. Many pathways can be used to produce hydrogen. Among all of those, the Water Gas Shift (WGS) reaction is the most common pathway to produce high purity hydrogen. The WGS technique faces a downstream processing challenge due to the removal hydrogen from the product stream itself since it contains a mixture of hydrogen, carbon dioxide and also the excess reactants. An integrated process using zeolite membrane reactor has been introduced to improve the performance of the process by selectively separate the hydrogen whilst boosting the conversion. Furthermore, the zeolite membrane reactor can be further improved via optimizing the process condition. This paper discusses the simulation of Zeolite Membrane Water Gas Shift Reactor (ZMWGSR) with variation of process condition to achieve an optimum performance. The simulation can be simulated into two consecutive mechanisms, the reaction prior to the permeation of gases through the zeolite membrane. This paper is focused on the optimization of the process parameters (e.g. temperature, initial concentration) and also membrane properties (e.g. pore size) to achieve an optimum product specification (concentration, purity).

Occurrence and simulation of trihalomethanes in swimming pool water: A simple prediction method based on DOC and mass balance.

Science.gov (United States)

Peng, Di; Saravia, Florencia; Abbt-Braun, Gudrun; Horn, Harald

2016-01-01

Trihalomethanes (THM) are the most typical disinfection by-products (DBPs) found in public swimming pool water. DBPs are produced when organic and inorganic matter in water reacts with chemical disinfectants. The irregular contribution of substances from pool visitors and long contact time with disinfectant make the forecast of THM in pool water a challenge. In this work occurrence of THM in a public indoor swimming pool was investigated and correlated with the dissolved organic carbon (DOC). Daily sampling of pool water for 26 days showed a positive correlation between DOC and THM with a time delay of about two days, while THM and DOC didn't directly correlate with the number of visitors. Based on the results and mass-balance in the pool water, a simple simulation model for estimating THM concentration in indoor swimming pool water was proposed. Formation of THM from DOC, volatilization into air and elimination by pool water treatment were included in the simulation. Formation ratio of THM gained from laboratory analysis using native pool water and information from field study in an indoor swimming pool reduced the uncertainty of the simulation. The simulation was validated by measurements in the swimming pool for 50 days. The simulated results were in good compliance with measured results. This work provides a useful and simple method for predicting THM concentration and its accumulation trend for long term in indoor swimming pool water. Copyright © 2015 Elsevier Ltd. All rights reserved.

Simulation and analysis on thermodynamic performance of surface water source heat pump system

Institute of Scientific and Technical Information of China (English)

Nan Lv; Qing Zhang; Zhenqian Chen; Dongsheng Wu

2017-01-01

This work established a thermodynamic performance model of a heat pump system containing a heat pump unit model, an air conditioning cooling and heating load calculation model, a heat exchanger model and a water pump performance model based on mass and energy balances. The thermodynamic performance of a surface water source heat pump air conditioning system was simulated and verified by comparing the simulation results to an actual engineering project. In addition, the effects of the surface water temperature, heat exchanger structure and surface water pipeline transportation system on the thermodynamic performance of the heat pump air conditioning system were analyzed. Under the simulated conditions in this paper with a cooling load of 3400 kW, the results showed that a 1 ℃ decrease in the surface water temperature leads to a 2.3 percent increase in the coefficient of performance; furthermore, an additional 100 m of length for the closed-loop surface water heat exchanger tube leads to a 0.08 percent increase in the coefficient of performance. To decrease the system energy consumption, the optimal working point should be specified according to the surface water transportation length.

Water desalination price from recent performances: Modelling, simulation and analysis

International Nuclear Information System (INIS)

Metaiche, M.; Kettab, A.

2005-01-01

The subject of the present article is the technical simulation of seawater desalination, by a one stage reverse osmosis system, the objectives of which are the recent valuation of cost price through the use of new membrane and permeator performances, the use of new means of simulation and modelling of desalination parameters, and show the main parameters influencing the cost price. We have taken as the simulation example the Seawater Desalting centre of Djannet (Boumerdes, Algeria). The present performances allow water desalting at a price of 0.5 $/m 3 , which is an interesting and promising price, corresponding with the very acceptable water product quality, in the order of 269 ppm. It is important to run the desalting systems by reverse osmosis under high pressure, resulting in further decrease of the desalting cost and the production of good quality water. Aberration in choice of functioning conditions produces high prices and unacceptable quality. However there exists the possibility of decreasing the price by decreasing the requirement on the product quality. The seawater temperature has an effect on the cost price and quality. The installation of big desalting centres, contributes to the decrease in prices. A very important, long and tedious calculation is effected, which is impossible to conduct without programming and informatics tools. The use of the simulation model has been much efficient in the design of desalination centres that can perform at very improved prices. (author)

Irrigation of grapevines with saline water. II. Mathematical simulation of vine growth and yield

NARCIS (Netherlands)

Ben-Asher, J.; Dam, van J.C.; Feddes, R.A.; Jhorar, R.K.

2006-01-01

Soil, water, atmosphere and plant (SWAP) model simulates deterministic transport of water and solutes, incorporating a semi-analytical sink function. It enables one to simulate detailed (SAWPd) or simple (SWAPs) crop growth patterns in response to flow patterns in the root zone. The objectives of

Dynamically adaptive Lattice Boltzmann simulation of shallow water flows with the Peano framework

KAUST Repository

Neumann, Philipp

2015-09-01

© 2014 Elsevier Inc. All rights reserved. We present a dynamically adaptive Lattice Boltzmann (LB) implementation for solving the shallow water equations (SWEs). Our implementation extends an existing LB component of the Peano framework. We revise the modular design with respect to the incorporation of new simulation aspects and LB models. The basic SWE-LB implementation is validated in different breaking dam scenarios. We further provide a numerical study on stability of the MRT collision operator used in our simulations.

CFD Numerical Simulation of the Complex Turbulent Flow Field in an Axial-Flow Water Pump

Directory of Open Access Journals (Sweden)

Wan-You Li

2014-09-01

Full Text Available Further optimal design of an axial-flow water pump calls for a thorough recognition of the characteristics of the complex turbulent flow field in the pump, which is however extremely difficult to be measured using the up-to-date experimental techniques. In this study, a numerical simulation procedure based on computational fluid dynamics (CFD was elaborated in order to obtain the fully three-dimensional unsteady turbulent flow field in an axial-flow water pump. The shear stress transport (SST k-ω model was employed in the CFD calculation to study the unsteady internal flow of the axial-flow pump. Upon the numerical simulation results, the characteristics of the velocity field and pressure field inside the impeller region were discussed in detail. The established model procedure in this study may provide guidance to the numerical simulations of turbomachines during the design phase or the investigation of flow and pressure field characteristics and performance. The presented information can be of reference value in further optimal design of the axial-flow pump.

A technique to simulate a tube break in a high-pressure gas/cooling water heat exchanger - HTR2008-58161

International Nuclear Information System (INIS)

Antwerpen, H. J. V.; Mulder, E. J.

2008-01-01

The gas cycles of most High Temperature Gas-Cooled Reactors (HTR's) reject heat to water at some stage. In the helium/water heat exchangers of HTR's with direct Brayton cycles, the helium is usually at a much higher pressure than the water. If the pressure boundary between the helium and the water fails inside the heat exchanger. the effect on the rest of the water system has to be established in order to do a proper system design. This can be done most efficiently by using a system simulation code, however, very few system simulation codes has the capability to do gas/liquid interface tracking as required for this problem. This study describes a calculation method with which a gas/liquid heat exchanger tube rupture can be calculated in a simulation code without interface tracking. The course of events after tube rupture is described and appropriate calculation models derived. A mathematical model for a pressure relief valve (PRV) was also created. The calculation models were implemented in the system simulation software Flownex and used to study a tube rupture on a 5000 kPa helium/water heat exchanger. The assembled calculation network solved stable and within reasonable time. The simulation provided insight into the course of events following the tube break. It was shown that the acceleration of water out of the helium cooler, by choked-flow helium, caused the main pressure pulses during the event. The maximum pressure in the water loop occurs on the opposite side of the helium cooler due to constructive interference of the initial pressure wave with itself. It was also shown that by changing only pipe lengths, the system could become prone to severe oscillations after a tube rupture event. (authors)

Simulating the Current Water Cycle with the NASA Ames Mars Global Climate Model

Science.gov (United States)

Kahre, M. A.; Haberle, R. M.; Hollingsworth, J. L.; Brecht, A. S.; Urata, R. A.; Montmessin, F.

2017-12-01

The water cycle is a critical component of the current Mars climate system, and it is now widely recognized that water ice clouds significantly affect the nature of the simulated water cycle. Two processes are key to implementing clouds in a Mars global climate model (GCM): the microphysical processes of formation and dissipation, and their radiative effects on atmospheric heating/cooling rates. Together, these processes alter the thermal structure, change the atmospheric dynamics, and regulate inter-hemispheric transport. We have made considerable progress using the NASA Ames Mars GCM to simulate the current-day water cycle with radiatively active clouds. Cloud fields from our baseline simulation are in generally good agreement with observations. The predicted seasonal extent and peak IR optical depths are consistent MGS/TES observations. Additionally, the thermal response to the clouds in the aphelion cloud belt (ACB) is generally consistent with observations and other climate model predictions. Notably, there is a distinct gap in the predicted clouds over the North Residual Cap (NRC) during local summer, but the clouds reappear in this simulation over the NRC earlier than the observations indicate. Polar clouds are predicted near the seasonal CO2 ice caps, but the column thicknesses of these clouds are generally too thick compared to observations. Our baseline simulation is dry compared to MGS/TES-observed water vapor abundances, particularly in the tropics and subtropics. These areas of disagreement appear to be a consistent with other current water cycle GCMs. Future avenues of investigation will target improving our understanding of what controls the vertical extent of clouds and the apparent seasonal evolution of cloud particle sizes within the ACB.

Advanced computational simulations of water waves interacting with wave energy converters

Science.gov (United States)

Pathak, Ashish; Freniere, Cole; Raessi, Mehdi

2017-03-01

Wave energy converter (WEC) devices harness the renewable ocean wave energy and convert it into useful forms of energy, e.g. mechanical or electrical. This paper presents an advanced 3D computational framework to study the interaction between water waves and WEC devices. The computational tool solves the full Navier-Stokes equations and considers all important effects impacting the device performance. To enable large-scale simulations in fast turnaround times, the computational solver was developed in an MPI parallel framework. A fast multigrid preconditioned solver is introduced to solve the computationally expensive pressure Poisson equation. The computational solver was applied to two surface-piercing WEC geometries: bottom-hinged cylinder and flap. Their numerically simulated response was validated against experimental data. Additional simulations were conducted to investigate the applicability of Froude scaling in predicting full-scale WEC response from the model experiments.

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

International Nuclear Information System (INIS)

Zen, Andrea; Luo, Ye; Mazzola, Guglielmo; Sorella, Sandro; Guidoni, Leonardo

2015-01-01

Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems

Getting water right: A case study in water yield modelling based on precipitation data.

Science.gov (United States)

Pessacg, Natalia; Flaherty, Silvia; Brandizi, Laura; Solman, Silvina; Pascual, Miguel

2015-12-15

Water yield is a key ecosystem service in river basins and especially in dry regions around the World. In this study we carry out a modelling analysis of water yields in the Chubut River basin, located in one of the driest districts of Patagonia, Argentina. We focus on the uncertainty around precipitation data, a driver of paramount importance for water yield. The objectives of this study are to: i) explore the spatial and numeric differences among six widely used global precipitation datasets for this region, ii) test them against data from independent ground stations, and iii) explore the effects of precipitation data uncertainty on simulations of water yield. The simulations were performed using the ecosystem services model InVEST (Integrated Valuation of Ecosystem Services and Tradeoffs) with each of the six different precipitation datasets as input. Our results show marked differences among datasets for the Chubut watershed region, both in the magnitude of precipitations and their spatial arrangement. Five of the precipitation databases overestimate the precipitation over the basin by 50% or more, particularly over the more humid western range. Meanwhile, the remaining dataset (Tropical Rainfall Measuring Mission - TRMM), based on satellite measurements, adjusts well to the observed rainfall in different stations throughout the watershed and provides a better representation of the precipitation gradient characteristic of the rain shadow of the Andes. The observed differences among datasets in the representation of the rainfall gradient translate into large differences in water yield simulations. Errors in precipitation of +30% (-30%) amplify to water yield errors ranging from 50 to 150% (-45 to -60%) in some sub-basins. These results highlight the importance of assessing uncertainties in main input data when quantifying and mapping ecosystem services with biophysical models and cautions about the undisputed use of global environmental datasets. Copyright �

A simulation of water pollution model parameter estimation

Science.gov (United States)

Kibler, J. F.

1976-01-01

A parameter estimation procedure for a water pollution transport model is elaborated. A two-dimensional instantaneous-release shear-diffusion model serves as representative of a simple transport process. Pollution concentration levels are arrived at via modeling of a remote-sensing system. The remote-sensed data are simulated by adding Gaussian noise to the concentration level values generated via the transport model. Model parameters are estimated from the simulated data using a least-squares batch processor. Resolution, sensor array size, and number and location of sensor readings can be found from the accuracies of the parameter estimates.

Hydrogeologic Settings and Ground-Water Flow Simulations for Regional Studies of the Transport of Anthropogenic and Natural Contaminants to Public-Supply Wells - Studies Begun in 2001

Science.gov (United States)

Paschke, Suzanne S.

2007-01-01

This study of the Transport of Anthropogenic and Natural Contaminants to public-supply wells (TANC study) is being conducted as part of the U.S. Geological Survey National Water Quality Assessment (NAWQA) Program and was designed to increase understanding of the most important factors to consider in ground-water vulnerability assessments. The seven TANC studies that began in 2001 used retrospective data and ground-water flow models to evaluate hydrogeologic variables that affect aquifer susceptibility and vulnerability at a regional scale. Ground-water flow characteristics, regional water budgets, pumping-well information, and water-quality data were compiled from existing data and used to develop conceptual models of ground-water conditions for each study area. Steady-state regional ground-water flow models were used to represent the conceptual models, and advective particle-tracking simulations were used to compute areas contributing recharge and traveltimes from recharge to selected public-supply wells. Retrospective data and modeling results were tabulated into a relational database for future analysis. Seven study areas were selected to evaluate a range of hydrogeologic settings and management practices across the Nation: the Salt Lake Valley, Utah; the Eagle Valley and Spanish Springs Valley, Nevada; the San Joaquin Valley, California; the Northern Tampa Bay region, Florida; the Pomperaug River Basin, Connecticut; the Great Miami River Basin, Ohio; and the Eastern High Plains, Nebraska. This Professional Paper Chapter presents the hydrogeologic settings and documents the ground-water flow models for each of the NAWQA TANC regional study areas that began work in 2001. Methods used to compile retrospective data, determine contributing areas of public-supply wells, and characterize oxidation-reduction (redox) conditions also are presented. This Professional Paper Chapter provides the foundation for future susceptibility and vulnerability analyses in the TANC

Molecular Dynamics Simulation and Analysis of Interfacial Water at Selected Sulfide Mineral Surfaces under Anaerobic Conditions

Energy Technology Data Exchange (ETDEWEB)

Jin, Jiaqi; Miller, Jan D.; Dang, Liem X.

2014-04-10

In this paper, we report on a molecular dynamics simulation (MDS) study of the behavior of interfacial water at selected sulfide mineral surfaces under anaerobic conditions. The study revealed the interfacial water structure and wetting characteristics of the pyrite (100) surface, galena (100) surface, chalcopyrite (012) surface, sphalerite (110) surface, and molybdenite surfaces (i.e., the face, armchair-edge, and zigzag-edge surfaces), including simulated contact angles, relative number density profiles, water dipole orientations, hydrogen-bonding, and residence times. For force fields of the metal and sulfur atoms in selected sulfide minerals used in the MDS, we used the universal force field (UFF) and another set of force fields optimized by quantum chemical calculations for interactions with interfacial water molecules at selected sulfide mineral surfaces. Simulation results for the structural and dynamic properties of interfacial water molecules indicate the natural hydrophobic character for the selected sulfide mineral surfaces under anaerobic conditions as well as the relatively weak hydrophobicity for the sphalerite (110) surface and two molybdenite edge surfaces. Part of the financial support for this study was provided by the U.S. Department of Energy (DOE) under Basic Science Grant No. DE-FG-03-93ER14315. The Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the DOE, funded work performed by Liem X. Dang. Battelle operates Pacific Northwest National Laboratory for DOE. The calculations were carried out using computer resources provided by BES. The authors are grateful to Professor Tsun-Mei Chang for valuable discussions.

Simulation study on single family house with solar floor and domestic hot water heating system by EESLISM; EESLISM ni yoru taiyonetsu danbo kyuto jutaku no simulation

Energy Technology Data Exchange (ETDEWEB)

Roh, H; Udagawa, M [Kogakuin University, Tokyo (Japan)

1997-11-25

Indoor thermal conditions and energy performance were simulated, by the aid of EESLISM as a common simulation program for indoor thermal conditions and energy systems, for an actual two-storied single family house equipped with solar-heated floors and a domestic hot water (DHW) heating system, in order to investigate applicability of the simulation program. The house, built in Shibuya Ward in Tokyo, has a total floor area of 164m{sup 2}, with a living room, dining room and study heated by the solar system for a total floor area of 35m{sup 2}. A heat-storage tank is provided, dedicated to the DHW system. The solar collector is of flat type, with selectively light-absorbing planes, having a total collector area of 11.46m{sup 2}. The operating conditions of the floor-heating and DHW systems are almost reproduced. It is necessary to take surrounding conditions into consideration; solar radiation in daytime will be overestimated if adjacent buildings are neglected to give higher temperature in the space and on the wall on the south than the observed level. 6 refs., 5 figs., 1 tab.

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

Science.gov (United States)

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

2017-06-01

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

The simulation of stratospheric water vapor in the NH summer monsoon regions in a suite of WACCM models

Science.gov (United States)

Wang, X.; Wu, Y.; Huang, Y.; Tilmes, S.

2016-12-01

Water vapor maxima are found in the upper troposphere lower stratosphere (UTLS) over Asian and North America monsoon regions during Northern Hemisphere (NH) summer months. High concentrations of stratospheric water vapor are associated with the upper-level anticyclonic circulation and they play an important role in the radiative forcing for the climate system. However, discrepancies in the simulation of stratospheric water vapor are found among different models. In this study, we use both observational data: Aura Microwave Limb Sounder satellite observations (MLS), the Modern-Era Retrospective analysis for Research and Applications version 2 (MERRA-2) and chemistry climate model outputs: different configurations of the Whole Atmosphere Community Climate Model (WACCM), including standard configuration of WACCM, WACCM L110, specified chemistry (SC) WACCM and specified dynamics (SD) WACCM. We find that WACCM L110 with finer vertical resolution better simulates the stratospheric water vapor maxima over the summer monsoon regions. To better understand the mechanism, we examine the simulated temperature at around 100 hPa since 100 hPa is known to act as a dehydration mechanism, i.e. the warmer the temperature, the wetter the stratospheric water vapor. We find that both WACCM L110 and SD-WACCM better simulate the temperature at 100 hPa as compared to that of MERRA2. This suggests that improving model vertical resolution and dynamical processes in the UTLS is crucial in simulating the stratospheric water vapor concentrations.

Direct numerical simulation of water droplet coalescence in the oil

International Nuclear Information System (INIS)

Mohammadi, Mehdi; Shahhosseini, Shahrokh; Bayat, Mahmoud

2012-01-01

Highlights: ► VOF computational technique has been used to simulate coalescence of two water droplets in oil. ► The model was validated with the experimental data for binary droplet coalescence. ► Based on the CFD simulation results a correlation has been proposed to predict the coalescence time. - Abstract: Coalescence of two water droplets in the oil was simulated using Computational Fluid Dynamics (CFD) techniques. The finite volume numerical method was applied to solve the Navier–Stokes equations in conjunction with the Volume of Fluid (VOF) approach for interface tracking. The effects of some parameters consisting of the collision velocity, off-center collision parameter, oil viscosity and water–oil interfacial tension on the coalescence time were investigated. The simulation results were validated against the experimental data available in the literature. The results revealed that quicker coalescence could be achieved if the head-on collisions occur or the droplets approach each other with a high velocity. In addition, low oil viscosities or large water–oil interfacial tensions cause less coalescence time. Moreover, a correlation was developed to predict coalescence efficiency as a function of the mentioned parameters.

Speciation studies of cobalt in sea water

International Nuclear Information System (INIS)

Toteja, R.S.D.; Sudersanan, M.; Iyer, R.K.

1995-01-01

Recent results on the speciation of cobalt in simulated and actual sea water is reported using ion exchangers. The influence of magnesium ions in affecting the composition of ion exchangers and subsequent interpretation of the results is discussed. The results indicated that Co +2 may predominate in both the simulated and actual sea water and the presence of other constituents in sea water does not affect the nature of complex species present. (author). 2 refs., 3 tabs., 1 fig

Experimental validation of dynamic simulation of the flat plate collector in a closed thermosyphon solar water heater

DEFF Research Database (Denmark)

Taherian, H.; Kolaei, Alireza Rezania; Sadeghi, S.

2011-01-01

This work studies the dynamic simulation of thermosyphon solar water heater collector considering the weather conditions of a city in north of Iran. The simulation was done for clear and partly cloudy days. The useful energy, the efficiency diagrams, the inlet and the outlet of collector, center...

Chernobyl reactor transient simulation study

International Nuclear Information System (INIS)

Gaber, F.A.; El Messiry, A.M.

1988-01-01

This paper deals with the Chernobyl nuclear power station transient simulation study. The Chernobyl (RBMK) reactor is a graphite moderated pressure tube type reactor. It is cooled by circulating light water that boils in the upper parts of vertical pressure tubes to produce steam. At equilibrium fuel irradiation, the RBMK reactor has a positive void reactivity coefficient. However, the fuel temperature coefficient is negative and the net effect of a power change depends upon the power level. Under normal operating conditions the net effect (power coefficient) is negative at full power and becomes positive under certain transient conditions. A series of dynamic performance transient analysis for RBMK reactor, pressurized water reactor (PWR) and fast breeder reactor (FBR) have been performed using digital simulator codes, the purpose of this transient study is to show that an accident of Chernobyl's severity does not occur in PWR or FBR nuclear power reactors. This appears from the study of the inherent, stability of RBMK, PWR and FBR under certain transient conditions. This inherent stability is related to the effect of the feed back reactivity. The power distribution stability in the graphite RBMK reactor is difficult to maintain throughout its entire life, so the reactor has an inherent instability. PWR has larger negative temperature coefficient of reactivity, therefore, the PWR by itself has a large amount of natural stability, so PWR is inherently safe. FBR has positive sodium expansion coefficient, therefore it has insufficient stability it has been concluded that PWR has safe operation than FBR and RBMK reactors

Combined simulation of carbon and water isotopes in a global ocean model

Science.gov (United States)

Paul, André; Krandick, Annegret; Gebbie, Jake; Marchal, Olivier; Dutkiewicz, Stephanie; Losch, Martin; Kurahashi-Nakamura, Takasumi; Tharammal, Thejna

2013-04-01

Carbon and water isotopes are included as passive tracers in the MIT general circulation model (MITgcm). The implementation of the carbon isotopes is based on the existing MITgcm carbon cycle component and involves the fractionation processes during photosynthesis and air-sea gas exchange. Special care is given to the use of a real freshwater flux boundary condition in conjunction with the nonlinear free surface of the ocean model. The isotopic content of precipitation and water vapor is obtained from an atmospheric GCM (the NCAR CAM3) and mapped onto the MITgcm grid system, but the kinetic fractionation during evaporation is treated explicitly in the ocean model. In a number of simulations, we test the sensitivity of the carbon isotope distributions to the formulation of fractionation during photosynthesis and compare the results to modern observations of δ13C and Δ14C from GEOSECS, WOCE and CLIVAR. Similarly, we compare the resulting distribution of oxygen isotopes to modern δ18O data from the NASA GISS Global Seawater Oxygen-18 Database. The overall agreement is good, but there are discrepancies in the carbon isotope composition of the surface water and the oxygen isotope composition of the intermediate and deep waters. The combined simulation of carbon and water isotopes in a global ocean model will provide a framework for studying present and past states of ocean circulation such as postulated from deep-sea sediment records.

Simulation of Water Level Fluctuations in a Hydraulic System Using a Coupled Liquid-Gas Model

Directory of Open Access Journals (Sweden)

Chao Wang

2015-08-01

Full Text Available A model for simulating vertical water level fluctuations with coupled liquid and gas phases is presented. The Preissmann implicit scheme is used to linearize the governing equations for one-dimensional transient flow for both liquid and gas phases, and the linear system is solved using the chasing method. Some classical cases for single liquid and gas phase transients in pipelines and networks are studied to verify that the proposed methods are accurate and reliable. The implicit scheme is extended using a dynamic mesh to simulate the water level fluctuations in a U-tube and an open surge tank without consideration of the gas phase. Methods of coupling liquid and gas phases are presented and used for studying the transient process and interaction between the phases, for gas phase limited in a chamber and gas phase transported in a pipeline. In particular, two other simplified models, one neglecting the effect of the gas phase on the liquid phase and the other one coupling the liquid and gas phases asynchronously, are proposed. The numerical results indicate that the asynchronous model performs better, and are finally applied to a hydropower station with surge tanks and air shafts to simulate the water level fluctuations and air speed.

Mega drought in the Colorado River Basin, water supply, and adaptive scenario planning for the Phoenix Metropolitan Area; simulations using WaterSim 5.

Science.gov (United States)

Sampson, D. A.

2015-12-01

The Decision Center for a Desert City (DCDC), a boundary organization, bridges science and policy (to foster knowledge-based decision making); we study how decisions are made in the face of uncertainty. Our water policy and management model for the Phoenix Metropolitan Area (hereafter "Phoenix"), termed WaterSim, represents one such bridging mechanism. We evaluated the effect of varying the length of drought on water availability for Phoenix. We examined droughts (starting in 2000) lasting 15, 25, and 50 years. We picked a 60-year window of runoff estimates from the paleo reconstruction data for the Colorado River (CO) (1121 through 1180 A.D.), and the two local rivers (1391 through 1450 A.D.), and assumed that the proportional difference in median flow between these periods and the long-term record represented an estimate of potential drought reductions on river flows. This resulted in a 12%, and 19% reduction in flows for the CO River and the Salt-Verde (SV) Rivers, respectively. WaterSim uses 30-year trace periods from the historical flow records to simulate river flow for future projections. We used each 30-year trace from the historical record (1906 to present, CO River; 1945 to present SV Rivers) , and default settings, to simulate 60 year projections of Lake Mead elevation and the accompanying Colorado River water shortages to Phoenix. Overall, elevations for Lake Mead fell below the 1st shortage sharing tier (1075 ft) in 83% of the simulations; 74% of the simulations fell below the 2nd tier (1050 ft), and 64% fell below the 3rd (1025 ft). Length of drought, however, determined the shortage tiers met. Median elevations for droughts ending in 2015, 2025, and 2050 were 1036, 1019, and 967 feet msl, respectively. We present the plausible water futures with adaptive anticipatory scenario planning for the projected reductions in surface water availability to demonstrate decision points for water conservation measures to effectively manage shortage conditions.

Effects of sulphuric acid and acidifying ammonium deposition on water quality and vegetation of simulated soft water ecosystem

Energy Technology Data Exchange (ETDEWEB)

Schuurkes, J.A.A.R.; Heck, I.C.C; Hesen, P.L.G.M.; Leuven, R.S.E.W.; Roelofs, J.G.M.

1986-11-01

In a greenhouse, seven identical mini-ecosystems, simulating soft water ponds, were exposed to different types of artificial rain water. The effects of rain water containing H/sub 2/SO/sub 4/ and nitrate, and rain water containing ammonium sulphate on water quality and vegetation were studied and compared. Causal relations were established between rain water quality, water chemistry and changes in floristic composition. Ammonium sulphate deposition, particularly, strongly affected water quality and vegetation development. Although ammonium sulphate deposition was only slightly acid, due to nitrification it acted as an important acid source, causing acidification to pH 3.8. Under acidified conditions, ammonium sulphate deposition led to a luxuriant growth of Juncus bulbosus and Agrostis canina. In the mini-ecosystems, H/sub 2/SO/sub 4/ deposition with a pH of 3.5 only decreased the pH of the water to 5.1 within 1 yr, the acidification of water appeared to be coupled with changes in alkalinity, sulphate, Al, Cd, Ca, Mg, K and inorganic-N. It is concluded that in NH/sub 3/-affected regions in The Netherlands, the high atmospheric deposition of ammonium sulphate probably contributes to a large extent in the acidification, eutrophication and floristic changes of oligotrophic soft waters. 10 references.

Effects of sulphuric acid and acidifying ammonium deposition on water quality and vegetation of simulated soft water ecosystems

Energy Technology Data Exchange (ETDEWEB)

Schuurkes, J.A.; Heck, I.C.; Hesen, P.L.; Leuven, R.S.; Roelofs, J.G.

1986-11-01

In a greenhouse, seven identical mini-ecosystems, simulating soft water ponds, were exposed to different types of artificial rain water. The effects of rain water containing H/sub 2/SO/sub 4/ and nitrate, and rain water containing ammonium sulfate on water quality and vegetation were studied and compared. Causal relations were established between rain water quality, water chemistry and changes in floristic composition. Ammonium sulfate deposition, particularly, strongly affected water quality and vegetation development. Although ammonium sulfate deposition was only slightly acid, due to nitrification it acted as an important acid source, causing acidification to pH = 3.8. Under acidified conditions, ammonium sulfate deposition lead to a luxuriant growth of Juncus bulbosus and Agrostis canina. In the mini-ecosystems, H/sub 2/SO/sub 4/ deposition with a pH of 3.5 only decreased the pH of the water to 5.1 within 1 yr. The acidification of water appeared to be coupled with changes in alkalinity, sulfate, Al, Cd, Ca, Mg, K and inorganic-N. It is concluded that in NH/sub 3/-affected regions in The Netherlands, the high atmospheric deposition of ammonium sulfate probably contributes to a large extent in the acidification, eutrophication and floristic changes of oligotrophic soft waters. 10 refs.

Characterization of the glass transition of water predicted by molecular dynamics simulations using nonpolarizable intermolecular potentials.

Science.gov (United States)

Kreck, Cara A; Mancera, Ricardo L

2014-02-20

Molecular dynamics simulations allow detailed study of the experimentally inaccessible liquid state of supercooled water below its homogeneous nucleation temperature and the characterization of the glass transition. Simple, nonpolarizable intermolecular potentials are commonly used in classical molecular dynamics simulations of water and aqueous systems due to their lower computational cost and their ability to reproduce a wide range of properties. Because the quality of these predictions varies between the potentials, the predicted glass transition of water is likely to be influenced by the choice of potential. We have thus conducted an extensive comparative investigation of various three-, four-, five-, and six-point water potentials in both the NPT and NVT ensembles. The T(g) predicted from NPT simulations is strongly correlated with the temperature of minimum density, whereas the maximum in the heat capacity plot corresponds to the minimum in the thermal expansion coefficient. In the NVT ensemble, these points are instead related to the maximum in the internal pressure and the minimum of its derivative, respectively. A detailed analysis of the hydrogen-bonding properties at the glass transition reveals that the extent of hydrogen-bonds lost upon the melting of the glassy state is related to the height of the heat capacity peak and varies between water potentials.

Numerical Simulation of Water/Al2O3 Nanofluid Turbulent Convection

Directory of Open Access Journals (Sweden)

Vincenzo Bianco

2010-01-01

Full Text Available Turbulent forced convection flow of a water-Al2O3 nanofluid in a circular tube subjected to a constant and uniform temperature at the wall is numerically analyzed. The two-phase mixture model is employed to simulate the nanofluid convection, taking into account appropriate thermophysical properties. Particles are assumed spherical with a diameter equal to 38 nm. It is found that convective heat transfer coefficient for nanofluids is greater than that of the base liquid. Heat transfer enhancement is increasing with the particle volume concentration and Reynolds number. Comparisons with correlations present in the literature are accomplished and a very good agreement is found with Pak and Cho (1998. As for the friction factor, it shows a good agreement with the classical correlation used for normal fluid, such as Blasius formula.

Exploratory study on pervaporation membranes for removal of water from water-crude oil emulsions: Final report

Energy Technology Data Exchange (ETDEWEB)

1989-01-01

Study to explore the feasibility of removing water from oil/water (O/W) and water/oil (W/O) emulsions by means of pervaporation. Initial study involved preparation of simulated O/W and W/O emulsions prepared by mixing water and kerosene of various concentrations and stabilized by adding sodium lauryl sulfate. Preliminary experiments were conducted on 12 membranes fabricated from 2 different materials. One membrane of each type of material was chosen for further work based on the results of the preliminary tests. All experiments were carried out under 2 different downstream pressures and various temperatures.

Growth Kinetics of the Homogeneously Nucleated Water Droplets: Simulation Results

International Nuclear Information System (INIS)

Mokshin, Anatolii V; Galimzyanov, Bulat N

2012-01-01

The growth of homogeneously nucleated droplets in water vapor at the fixed temperatures T = 273, 283, 293, 303, 313, 323, 333, 343, 353, 363 and 373 K (the pressure p = 1 atm.) is investigated on the basis of the coarse-grained molecular dynamics simulation data with the mW-model. The treatment of simulation results is performed by means of the statistical method within the mean-first-passage-time approach, where the reaction coordinate is associated with the largest droplet size. It is found that the water droplet growth is characterized by the next features: (i) the rescaled growth law is unified at all the considered temperatures and (ii) the droplet growth evolves with acceleration and follows the power law.

Simulating liquid water for determining its structural and transport properties

International Nuclear Information System (INIS)

Arismendi-Arrieta, Daniel; Medina, Juan S.; Fanourgakis, George S.; Prosmiti, Rita; Delgado-Barrio, Gerardo

2014-01-01

Molecular dynamics simulations are carried out for calculating structural and transport properties of pure liquid water, such as radial distribution functions and self-diffusion and viscosity coefficients, respectively. We employed reparameterized versions of the ab initio water potential by Niesar, Clementi and Corongiu (NCC). In order to investigate the role of the electrostatic contribution, the partial charges of the NCC model are adjusted so that to reproduce the dipole moment values of the SPC/E, SPC/Fw and TIP4P/2005 water models. The single and collective transport coefficients are obtained by employing the Green–Kubo relations at various temperatures. Additionally, in order to overcome convergence difficulties arising from the long correlation times of the stress-tensor autocorrelation functions, a previously reported fitting scheme was employed. The present results indicate that there is a significant relationship between the dipole moment value of the model, and the calculated transport coefficients. We found that by adjusting the molecular dipole moment of the NCC to the value of the TIP4P/2005, the obtained values for the self-diffusion and viscosity coefficients are in better agreement with experiment, compared to the values obtained with the original NCC model. Even though the predictions of the present model exhibits an overall correct behavior, we conclude that further improvements are still required. In order to achieve that, a careful reparameterization of the repulsion–dispersion terms of the potential model is proposed. Also, the effect of the inclusion of many-body effects such as polarizability, should also be investigated. - Highlights: ► Transport properties of liquid water are important in bio-simulations. ► Self-diffusion coefficient, shear and bulk viscosities calculations from NVE molecular dynamics simulations. ► Their comparison with experimental data provides information on intermolecular forces, and serve to develop water

Molecular Dynamics Simulation Studies of Caffeine Aggregation in Aqueous Solution

OpenAIRE

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 molec...

Energy systems contributions in 2,000 m race simulation: a comparison among rowing ergometers and water.

Science.gov (United States)

de Campos Mello, Fernando; de Moraes Bertuzzi, Rômulo Cássio; Grangeiro, Patricia Moreno; Franchini, Emerson

2009-11-01

This study investigated the energy system contributions of rowers in three different conditions: rowing on an ergometer without and with the slide and rowing in the water. For this purpose, eight rowers were submitted to 2,000 m race simulations in each of the situations defined above. The fractions of the aerobic (W (AER)), anaerobic alactic (W (PCR)) and anaerobic lactic (W ([La-])) systems were calculated based on the oxygen uptake, the fast component of excess post-exercise oxygen uptake and changes in net blood lactate, respectively. In the water, the metabolic work was significantly higher [(851 (82) kJ] than during both ergometer [674 (60) kJ] and ergometer with slide [663 (65) kJ] (P systems were water = 87 (2), 7 (2) and 6 (2)%, ergometer = 84 (2), 7 (2) and 9 (2)%, and ergometer with the slide = 84 (2), 7 (2) and 9 (1)%. VO2, HR and lactate were not different among conditions. These results seem to indicate that the ergometer braking system simulates conditions of a bigger and faster boat and not a single scull. Probably, a 2,500 m test should be used to properly simulate in the water single-scull race.

Design and numerical simulation on an auto-cumulative flowmeter in horizontal oil-water two-phase flow.

Science.gov (United States)

Xie, Beibei; Kong, Lingfu; Kong, Deming; Kong, Weihang; Li, Lei; Liu, Xingbin; Chen, Jiliang

2017-11-01

In order to accurately measure the flow rate under the low yield horizontal well conditions, an auto-cumulative flowmeter (ACF) was proposed. Using the proposed flowmeter, the oil flow rate in horizontal oil-water two-phase segregated flow can be finely extracted. The computational fluid dynamics software Fluent was used to simulate the fluid of the ACF in oil-water two-phase flow. In order to calibrate the simulation measurement of the ACF, a novel oil flow rate measurement method was further proposed. The models of the ACF were simulated to obtain and calibrate the oil flow rate under different total flow rates and oil cuts. Using the finite-element method, the structure of the seven conductance probes in the ACF was simulated. The response values for the probes of the ACF under the conditions of oil-water segregated flow were obtained. The experiments for oil-water segregated flow under different heights of the oil accumulation in horizontal oil-water two-phase flow were carried out to calibrate the ACF. The validity of the oil flow rate measurement in horizontal oil-water two-phase flow was verified by simulation and experimental results.

Water Balance Study of a Groundwater-dependent Oak Forest

Directory of Open Access Journals (Sweden)

MÓRICZ, Norbert

2010-01-01

Full Text Available The objectives of this study were (1 to estimate the water balance components of an oak standby calibrating a Hydrus 1-D model, (2 to determine the groundwater consumption by the water tablefluctuation method and (3 to compare the results of the modelling with a remote-sensing based estimation.Model simulation described the observed soil moisture and groundwater level relatively well, theroot mean square errors varied between 12.0 and 14.9% for the soil moisture measurements and 5.0%for the groundwater level. Groundwater consumption was estimated also by the water table fluctuationmethod, which provided slightly different groundwater consumption rates than estimated by theHydrus model simulation. The simulated evapotranspiration was compared with results of a remotesensingbased estimation using the surface temperature database of MODIS.According to the Hydrus model, the estimated evapotranspiration resulted from transpiration(73%, interception loss (23% and soil surface evaporation (4% in the two-year study period. Theproportion of groundwater consumption was 58% of the total transpiration. During the dry growingseason of 2007 the groundwater consumption was significant with 66% of the total transpiration.Water supply from groundwater was found to be less important in the wet growing season of 2008with 50%. The remote-sensing based estimation of evapotranspiration was about 4% lower than themodel based results of nearby comparable sites.

Studying pressure denaturation of a protein by molecular dynamics simulations.

Science.gov (United States)

Sarupria, Sapna; Ghosh, Tuhin; García, Angel E; Garde, Shekhar

2010-05-15

Many globular proteins unfold when subjected to several kilobars of hydrostatic pressure. This "unfolding-up-on-squeezing" is counter-intuitive in that one expects mechanical compression of proteins with increasing pressure. Molecular simulations have the potential to provide fundamental understanding of pressure effects on proteins. However, the slow kinetics of unfolding, especially at high pressures, eliminates the possibility of its direct observation by molecular dynamics (MD) simulations. Motivated by experimental results-that pressure denatured states are water-swollen, and theoretical results-that water transfer into hydrophobic contacts becomes favorable with increasing pressure, we employ a water insertion method to generate unfolded states of the protein Staphylococcal Nuclease (Snase). Structural characteristics of these unfolded states-their water-swollen nature, retention of secondary structure, and overall compactness-mimic those observed in experiments. Using conformations of folded and unfolded states, we calculate their partial molar volumes in MD simulations and estimate the pressure-dependent free energy of unfolding. The volume of unfolding of Snase is negative (approximately -60 mL/mol at 1 bar) and is relatively insensitive to pressure, leading to its unfolding in the pressure range of 1500-2000 bars. Interestingly, once the protein is sufficiently water swollen, the partial molar volume of the protein appears to be insensitive to further conformational expansion or unfolding. Specifically, water-swollen structures with relatively low radii of gyration have partial molar volume that are similar to that of significantly more unfolded states. We find that the compressibility change on unfolding is negligible, consistent with experiments. We also analyze hydration shell fluctuations to comment on the hydration contributions to protein compressibility. Our study demonstrates the utility of molecular simulations in estimating volumetric properties

Feedback mechanisms between water availability and water use in a semi-arid river basin: a geographically explicit multi-agent simulation approach

NARCIS (Netherlands)

van Oel, P.R.; Krol, Martinus S.; Hoekstra, Arjen Ysbert; Taddei, Renzo R.

2010-01-01

Understanding the processes responsible for the distribution of water availability over space and time is of great importance to spatial planning in a semi-arid river basin. In this study the usefulness of a multi-agent simulation (MAS) approach for representing these processes is discussed. A MAS

Simulation of a two phase boiling flow in Poseidon geometry with Astrid steam-water software

International Nuclear Information System (INIS)

Larrauri, D.

1997-01-01

After different validation test runs in tube an annular geometries, the simulation of a subcooled boiling flow in a rod bundle geometry has been achieved with ASTRID Steam-Water software. The experiment we have simulated is the Poseidon experiment. It is a three heating tube geometry. The thermohydraulic conditions of the simulated flow are closed to the DNB conditions. The simulation results are analysed and compared against the available measurements of liquid and wall temperatures. ASTRID Steam-Water behaviour in such a geometry brings satisfaction. The wall and the liquid temperatures are well predicted in the different parts of the flow. The void fraction reaches 40 % in the vicinity of the heating rods. Besides, the evolution of the different calculated variables shows that a three-dimensional simulation gives capital information for the analyse of the physical phenomena involved in this kind of flow. The good results obtained in Poseidon geometry lead us to think about simulating and analyzing rod bundle flows with ASTRID Steam-Water code. (author)

A method of simulating voids in experimental studies of boiling water reactors

International Nuclear Information System (INIS)

Down, H.J.; Dickie, J.; Fox, W.N.

1963-11-01

The coolant density in boiling water reactors may vary from 3 at pressures up to 1000 p.s.i. In order to study the effect of reduced water density on reactivity in unpressurized experimental systems, the effective water density is reduced by packing small beads of highly expanded polystyrene into the fuel clusters and flooding the interstices with water. Coolant densities of from 0.4 to 0.6 gm/cm 3 may be produced with the introduction of only about 0.4 gm/cm 3 of non-hydrogeneous material. This memorandum describes the production, properties and handling of polystyrene beads and the tests carried out to establish the validity of the technique. (author)

Hydrogeology and simulation of ground-water flow, Picatinny Arsenal and vicinity, Morris County, New Jersey

Science.gov (United States)

Voronin, L.M.; Rice, D.E.

1996-01-01

Ground-water flow in glacial sediments and bedrock at Picatinny Arsenal, N.J., was simulated by use of a three-dimensional finite-difference ground- water-flow model. The modeled area includes a 4.3-square-mile area that extends from Picatinny Lake to the Rockaway River. Most of the study area is bounded by the natural hydrologic boundaries of the ground-water system. eophysical logs, lithologic logs, particle-size data, and core data from selected wells and surface geophysical data were analyzed to define the hydrogeologic framework. Hydrogeologic sections and thickness maps define six permeable and three low-permeability layers that are represented in the model as aquifers and confining units, respectively. Hydrologic data incorporated in the model include a rate of recharge from precipitation of 22 inches per year, estimated from long-term precipitation records and estimates of evapotranspiration. Additional recharge from infiltration along valleys was estimated from measured discharge of springs along the adjacent valley walls and from estimates of runoff from upland drainage that flows to the valley floor. Horizontal and vertical hydraulic conductivities of permeable and low-permeability layers were estimated from examination of aquifer-test data, gamma-ray logs, borehole cuttings, and previously published data. Horizontal hydraulic conductivities in glacial sediments range from 10 to 380 feet per day. Vertical hydraulic conductivities of the low-permeability layers range from 0.01 to 0.7 feet per day. The model was calibrated by simulating steady-state conditions during 1989-93 and by closely matching simulated and measured ground-water levels, vertical ground-water-head differences, and streamflow gain and loss. Simulated steady-state potentiometric- surface maps produced for the six permeable layers indicate that ground water in the unconfined material within Picatinny Arsenal flows predominantly toward the center of the valley, where it discharges to Green

Assessing winter cover crop nutrient uptake efficiency using a water quality simulation model

Science.gov (United States)

Yeo, I.-Y.; Lee, S.; Sadeghi, A. M.; Beeson, P. C.; Hively, W. D.; McCarty, G. W.; Lang, M. W.

2014-12-01

Winter cover crops are an effective conservation management practice with potential to improve water quality. Throughout the Chesapeake Bay watershed (CBW), which is located in the mid-Atlantic US, winter cover crop use has been emphasized, and federal and state cost-share programs are available to farmers to subsidize the cost of cover crop establishment. The objective of this study was to assess the long-term effect of planting winter cover crops to improve water quality at the watershed scale (~ 50 km2) and to identify critical source areas of high nitrate export. A physically based watershed simulation model, Soil and Water Assessment Tool (SWAT), was calibrated and validated using water quality monitoring data to simulate hydrological processes and agricultural nutrient cycling over the period of 1990-2000. To accurately simulate winter cover crop biomass in relation to growing conditions, a new approach was developed to further calibrate plant growth parameters that control the leaf area development curve using multitemporal satellite-based measurements of species-specific winter cover crop performance. Multiple SWAT scenarios were developed to obtain baseline information on nitrate loading without winter cover crops and to investigate how nitrate loading could change under different winter cover crop planting scenarios, including different species, planting dates, and implementation areas. The simulation results indicate that winter cover crops have a negligible impact on the water budget but significantly reduce nitrate leaching to groundwater and delivery to the waterways. Without winter cover crops, annual nitrate loading from agricultural lands was approximately 14 kg ha-1, but decreased to 4.6-10.1 kg ha-1 with cover crops resulting in a reduction rate of 27-67% at the watershed scale. Rye was the most effective species, with a potential to reduce nitrate leaching by up to 93% with early planting at the field scale. Early planting of cover crops (~ 30

Digitization and simulation realization of full range control system for steam generator water level

International Nuclear Information System (INIS)

Qian Hong; Ye Jianhua; Qian Fei; Li Chao

2010-01-01

In this paper, a full range digital control system for the steam generator water level is designed by a control scheme of single element control and three-element cascade feed-forward control, and the method to use the software module configuration is proposed to realize the water level control strategy. This control strategy is then applied in the operation of the nuclear power simulation machine. The simulation result curves indicate that the steam generator water level maintains constant at the stable operation condition, and when the load changes, the water level changes but finally maintains the constant. (authors)

Non-periodic molecular dynamics simulations of coarse grained lipid bilayer in water

DEFF Research Database (Denmark)

Kotsalis, E. M.; Hanasaki, I.; Walther, Jens Honore

2010-01-01

We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations o...... in simulating more complex systems by performing a non-periodic Molecular Dynamics simulation of a DPPC lipid in liquid coarse grained water.......We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations...... of the material properties of the system represented by CGMD. In this paper we extend a control algorithm originally developed for atomistic simulations [3], to conduct simulations involving coarse grained water molecules without periodic boundary conditions. We demonstrate the applicability of our method...

Enhanced phosphorus reduction in simulated eutrophic water: a comparative study of submerged macrophytes, sediment microbial fuel cells, and their combination.

Science.gov (United States)

Xu, Peng; Xiao, Enrong; Xu, Dan; Li, Juan; Zhang, Yi; Dai, Zhigang; Zhou, Qiaohong; Wu, Zhenbin

2018-05-01

The phosphorus reduction in water column was attempted by integrating sediment microbial fuel cells (SMFCs) with the submerged macrophyte Vallisneria spiralis. A comparative study was conducted to treat simulated water rich in phosphate with a control and three treatments: SMFC alone (SMFC), submerged macrophytes alone (macophyte), and combined macrophytes and fuel cells (M-SMFC). All treatments promoted phosphorus flux from the water column to sediments. Maximum phosphorus reduction was obtained in proportion to the highest stable phosphorus level in sediments in M-SMFC. For the initial phosphate concentrations of 0.2, 1, 2, and 4 mg/L, average phosphate values in the overlying water during four phases decreased by 33.3% (25.0%, 8.3%), 30.8% (5.1%, 17.9%), 36.5% (27.8%, 15.7%), and 36.2% (0.7%, 22.1%) for M-SMFC (macrophyte, SMFC), compared with the control. With macrophyte treatment, the obvious phosphorus release from sediments was observed during the declining period. However, such phenomenon was significantly inhibited with M-SMFC. The electrogenesis bacteria achieved stronger phosphorus adsorption and assimilation was significantly enriched on the closed-circuit anodes. The higher abundance of Geobacter and Pseudomonas in M-SMFC might in part explain the highest phosphorus reduction in the water column. M-SMFC treatment could be promising to control the phosphorus in eutrophic water bodies.

Computational fluid dynamics simulations of light water reactor flows

International Nuclear Information System (INIS)

Tzanos, C.P.; Weber, D.P.

1999-01-01

Advances in computational fluid dynamics (CFD), turbulence simulation, and parallel computing have made feasible the development of three-dimensional (3-D) single-phase and two-phase flow CFD codes that can simulate fluid flow and heat transfer in realistic reactor geometries with significantly reduced reliance, especially in single phase, on empirical correlations. The objective of this work was to assess the predictive power and computational efficiency of a CFD code in the analysis of a challenging single-phase light water reactor problem, as well as to identify areas where further improvements are needed

Comparative study of structural properties of trehalose water solutions by neutron diffraction, synchrotron radiation and simulation

Energy Technology Data Exchange (ETDEWEB)

Cesaro, A.; Magazu, V.; Migliardo, F.; Sussich, F.; Vadala, M

2004-07-15

Neutron diffraction measurements combined with H/D substitution have been performed on trehalose aqueous solutions as a function of temperature and concentration by using the SANDALS diffractometer at ISIS Facility (UK). The findings point out a high capability of trehalose to strongly affect the tetrahedral hydrogen bond network of water. The neutron diffraction results are also compared with simulation and experimental data obtained by synchrotron radiation on the phospholipid bilayer membranes (DPPC)/trehalose/H{sub 2}O ternary system.

An Empirical Agent-Based Model to Simulate the Adoption of Water Reuse Using the Social Amplification of Risk Framework.

Science.gov (United States)

Kandiah, Venu; Binder, Andrew R; Berglund, Emily Z

2017-10-01

Water reuse can serve as a sustainable alternative water source for urban areas. However, the successful implementation of large-scale water reuse projects depends on community acceptance. Because of the negative perceptions that are traditionally associated with reclaimed water, water reuse is often not considered in the development of urban water management plans. This study develops a simulation model for understanding community opinion dynamics surrounding the issue of water reuse, and how individual perceptions evolve within that context, which can help in the planning and decision-making process. Based on the social amplification of risk framework, our agent-based model simulates consumer perceptions, discussion patterns, and their adoption or rejection of water reuse. The model is based on the "risk publics" model, an empirical approach that uses the concept of belief clusters to explain the adoption of new technology. Each household is represented as an agent, and parameters that define their behavior and attributes are defined from survey data. Community-level parameters-including social groups, relationships, and communication variables, also from survey data-are encoded to simulate the social processes that influence community opinion. The model demonstrates its capabilities to simulate opinion dynamics and consumer adoption of water reuse. In addition, based on empirical data, the model is applied to investigate water reuse behavior in different regions of the United States. Importantly, our results reveal that public opinion dynamics emerge differently based on membership in opinion clusters, frequency of discussion, and the structure of social networks. © 2017 Society for Risk Analysis.

Generalized DSS shell for developing simulation and optimization hydro-economic models of complex water resources systems

Science.gov (United States)

Pulido-Velazquez, Manuel; Lopez-Nicolas, Antonio; Harou, Julien J.; Andreu, Joaquin

2013-04-01

functionality is not typically included in other water DSS. Based on the resulting water resources allocation, the model calculates operating and water scarcity costs caused by supply deficits based on economic demand functions for each demand node. The optimization model allocates the available resource over time based on economic criteria (net benefits from demand curves and cost functions), minimizing the total water scarcity and operating cost of water use. This approach provides solutions that optimize the economic efficiency (as total net benefit) in water resources management over the optimization period. Both models must be used together in water resource planning and management. The optimization model provides an initial insight on economically efficient solutions, from which different operating rules can be further developed and tested using the simulation model. The hydro-economic simulation model allows assessing economic impacts of alternative policies or operating criteria, avoiding the perfect foresight issues associated with the optimization. The tools have been applied to the Jucar river basin (Spain) in order to assess the economic results corresponding to the current modus operandi of the system and compare them with the solution from the optimization that maximizes economic efficiency. Acknowledgments: The study has been partially supported by the European Community 7th Framework Project (GENESIS project, n. 226536) and the Plan Nacional I+D+I 2008-2011 of the Spanish Ministry of Science and Innovation (CGL2009-13238-C02-01 and CGL2009-13238-C02-02).

PHAST--a program for simulating ground-water flow, solute transport, and multicomponent geochemical reactions

Science.gov (United States)

Parkhurst, David L.; Kipp, Kenneth L.; Engesgaard, Peter; Charlton, Scott R.

2004-01-01

The computer program PHAST simulates multi-component, reactive solute transport in three-dimensional saturated ground-water flow systems. PHAST is a versatile ground-water flow and solute-transport simulator with capabilities to model a wide range of equilibrium and kinetic geochemical reactions. The flow and transport calculations are based on a modified version of HST3D that is restricted to constant fluid density and constant temperature. The geochemical reactions are simulated with the geochemical model PHREEQC, which is embedded in PHAST. PHAST is applicable to the study of natural and contaminated ground-water systems at a variety of scales ranging from laboratory experiments to local and regional field scales. PHAST can be used in studies of migration of nutrients, inorganic and organic contaminants, and radionuclides; in projects such as aquifer storage and recovery or engineered remediation; and in investigations of the natural rock-water interactions in aquifers. PHAST is not appropriate for unsaturated-zone flow, multiphase flow, density-dependent flow, or waters with high ionic strengths. A variety of boundary conditions are available in PHAST to simulate flow and transport, including specified-head, flux, and leaky conditions, as well as the special cases of rivers and wells. Chemical reactions in PHAST include (1) homogeneous equilibria using an ion-association thermodynamic model; (2) heterogeneous equilibria between the aqueous solution and minerals, gases, surface complexation sites, ion exchange sites, and solid solutions; and (3) kinetic reactions with rates that are a function of solution composition. The aqueous model (elements, chemical reactions, and equilibrium constants), minerals, gases, exchangers, surfaces, and rate expressions may be defined or modified by the user. A number of options are available to save results of simulations to output files. The data may be saved in three formats: a format suitable for viewing with a text editor; a

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

Science.gov (United States)

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.

Numerical simulation of water flow and Nitrate transport through variably saturated porous media in laboratory condition using HYDRUS 2D

Science.gov (United States)

Jahangeer, F.; Gupta, P. K.; Yadav, B. K.

2017-12-01

Due to the reducing availability of water resources and the growing competition for water between residential, industrial, and agricultural users, increasing irrigation efficiency, by several methods like drip irrigation, is a demanding concern for agricultural experts. The understanding of the water and contaminants flow through the subsurface is needed for the sustainable irrigation water management, pollution assessment, polluted site remediation and groundwater recharge. In this study, the Windows-based computer software package HYDRUS-2D, which numerically simulates water and solute movement in two-dimensional, variably-saturated porous media, was used to evaluate the distribution of water and Nitrate in the sand tank. The laboratory and simulation experiments were conducted to evaluate the role of drainage, recharge flux, and infiltration on subsurface flow condition and subsequently, on nitrate movement in the subsurface. The water flow in the unsaturated zone model by Richards' equation, which was highly nonlinear and its parameters were largely dependent on the moisture content and pressure head of the partially saturated zone. Following different cases to be considered to evaluate- a) applying drainage and recharge flux to study domains, b) transient infiltration in a vertical soil column and c) subsequently, nitrate transport in 2D sand tank setup. A single porosity model was used for the simulation of water and nitrate flow in the study domain. The results indicate the transient water table position decreases as the time increase significantly by applying drainage flux at the bottom. Similarly, the water table positions in study domains increasing in the domain by applying recharge flux. Likewise, the water flow profile shows the decreasing water table elevation with increasing water content in the vertical domain. Moreover, the nitrate movement was dominated by advective flux and highly affected by the recharge flux in the vertical direction. The

Thermal simulation of quenching uranium-0.75% titanium alloy in water

International Nuclear Information System (INIS)

Siman-Tov, M.; Llewellyn, G.H.; Childs, K.W.; Ludtka, G.M.; Aramayo, G.A.

1985-01-01

A computer model, The Quench Simulator, has been developed to simulate and predict in detail the behavior of U-0.75 Ti alloy when quenched at high temperature (about 850 0 C) in cold water. The code allows one to determine the time- and space-dependent distributions of temperature, residual stress, distortion, and microstructure that evolve during the quenching process. The nonlinear temperature- and microstructure-dependent properties, as well as the cooling rate-dependent heats of transformation, are incorporated into the model. The complex boiling heat transfer with its various regimes and other thermal boundary conditions are simulated. Experiments have been performed and incorporated into the model. Both sudden submersion and gradual controlled immersion can be applied. A parametric and sensitivity study has been performed demonstrating the importance of the thermal boundary conditions applied for achieving certain product characteristics. The thermal aspects of the model and its applications are discussed and demonstrated

Global sensitivity analysis for UNSATCHEM simulations of crop production with degraded waters

Science.gov (United States)

One strategy for maintaining irrigated agricultural productivity in the face of diminishing resource availability is to make greater use of marginal quality waters and lands. A key to sustaining systems using degraded irrigation waters is salinity management. Advanced simulation models and decision ...

Simulation of root water uptake. II. Non-uniform transient water stress using different reduction functions

NARCIS (Netherlands)

Homaee, M.; Feddes, R.A.; Dirksen, C.

2002-01-01

The macroscopic root water uptake approach was used in the numerical simulation model HYSWASOR to test four different pressure head-dependent reduction functions. The input parameter values were obtained from the literature and derived from extensive measurements under controlled conditions in the

CFD simulation of the pulsed neutron activation technique for water flow measurements

International Nuclear Information System (INIS)

Mattsson, H.; Nordlund, A.

2005-01-01

A pulse neutron activation (PNA) flowmeter uses a radioactive substance to measure water flow in pipes. The water in the pipe is bombarded with neutron pulses, thus introducing activity into the pipe. The activity is then transported and mixed with the flow. Gamma radiation emitted from the activity is measured with one or two detectors downstream from the activation point. The average velocity of the water is calculated using the time-resolved signal from the detector. The CFD program FLUENT was used to simulate the transport and mixing of the activity induced in the pipe. The turbulence of the flow is described with the k-ε model. Some parameters affecting a PNA measurement have been investigated. From the calculations it was possible to quantify how much the average initial velocity of the activity differs from the average velocity of the water. Results also show that activity initially produced far away from the wall has a substantial effect on the detector signal. To accurately simulate the detector signal it is necessary to include activity produced in a large part of the pipe. The results also indicate that the collimation of the detectors have a significant impact on the data and should be included when evaluating simulated data. Three different response functions were also tested. (authors)

Water-budgets and recharge-area simulations for the Spring Creek and Nittany Creek Basins and parts of the Spruce Creek Basin, Centre and Huntingdon Counties, Pennsylvania, Water Years 2000–06

Science.gov (United States)

Fulton, John W.; Risser, Dennis W.; Regan, R. Steve; Walker, John F.; Hunt, Randall J.; Niswonger, Richard G.; Hoffman, Scott A.; Markstrom, Steven

2015-08-17

This report describes the results of a study by the U.S. Geological Survey in cooperation with ClearWater Conservancy and the Pennsylvania Department of Environmental Protection to develop a hydrologic model to simulate a water budget and identify areas of greater than average recharge for the Spring Creek Basin in central Pennsylvania. The model was developed to help policy makers, natural resource managers, and the public better understand and manage the water resources in the region. The Groundwater and Surface-water FLOW model (GSFLOW), which is an integration of the Precipitation-Runoff Modeling System (PRMS) and the Modular Groundwater Flow Model (MODFLOW-NWT), was used to simulate surface water and groundwater in the Spring Creek Basin for water years 2000–06. Because the groundwater and surface-water divides for the Spring Creek Basin do not coincide, the study area includes the Nittany Creek Basin and headwaters of the Spruce Creek Basin. The hydrologic model was developed by the use of a stepwise process: (1) develop and calibrate a PRMS model and steady-state MODFLOW-NWT model; (2) re-calibrate the steady-state MODFLOW-NWT model using potential recharge estimates simulated from the PRMS model, and (3) integrate the PRMS and MODFLOW-NWT models into GSFLOW. The individually calibrated PRMS and MODFLOW-NWT models were used as a starting point for the calibration of the fully coupled GSFLOW model. The GSFLOW model calibration was done by comparing observations and corresponding simulated values of streamflow from 11 streamgages and groundwater levels from 16 wells. The cumulative water budget and individual water budgets for water years 2000–06 were simulated by using GSFLOW. The largest source and sink terms are represented by precipitation and evapotranspiration, respectively. For the period simulated, a net surplus in the water budget was computed where inflows exceeded outflows by about 1.7 billion cubic feet (0.47 inches per year over the basin area

Pressure swing distillation of azeotropic mixture – A simulation study

Directory of Open Access Journals (Sweden)

Asma Iqbal

2016-09-01

Full Text Available The aim of this work is to simulate a pressure-swing distillation column for the separation and purification of ethanol from the ethanol–water binary system. The choice for this system is due to the importance of the ethanol–water separation. A steady-state equilibrium-stage model based on normalised MESH equations is used to simulate pressure-swing distillation column applied for the production of ethanol. All the work has been carried out using Aspen Plus simulator, version 13.2. Among the activity coefficient models available, the WILSON-RK model with binary parameters predicted by the Aspen Plus simulator is shown to be the most accurate to correlate the experimental vapor-/liquid equilibrium (VLE data available for the ethanol–water system. The simulation has been satisfactorily carried out for a mixture of 20 mol% ethanol in water at 1 atm pressure and 90 °C with a molar flow rate of 100 kmol/h. The adjusting parameters include D/F ratio and reflux ratio of the two columns to get water purity of 99.5 mol% from the bottom of the Low Pressure Column (LPC and the ethanol purity of 99.7 mol% from the bottom of High Pressure Column (HPC.

Environmentally assisted cracking behaviour of copper in simulated ground water

International Nuclear Information System (INIS)

Hietanen, S.; Ehrnsten, U.; Saario, T.

1996-05-01

Environmentally assisted cracking (EAC) behaviour of pure oxygen free copper in simulated ground water with additions of sodium nitrite was studied. Low frequency corrosion fatigue tests with high positive load ratio values under crosshead speed control were performed using precracked diskshaped compact specimens C(T). The load ratio values were about 0.9 and the frequencies were between 0.0008 and 0.0017 Hz. Tests were performed under electrochemical potential control in an autoclave at room temperature and at 80 deg C. The aim of the study was to investigate the effects of repository environment on environmentally assisted cracking susceptibility of pure copper. (5 refs., 31 figs., 5 tabs.)

Numerical simulation of runoff from extreme rainfall events in a mountain water catchment

Directory of Open Access Journals (Sweden)

J. Burguete

2002-01-01

Full Text Available A numerical model for unsteady shallow water flow over initially dry areas is applied to a case study in a small drainage area at the Spanish Ebro River basin. Several flood mitigation measures (reforestation, construction of a small reservoir and channelization are simulated in the model in order to compare different extreme rainfall-runoff scenarios.

PSB-VVER simulation of Kozloduy NPP 'loss of feed water transient'

Energy Technology Data Exchange (ETDEWEB)

Groudev, P.P. [Institute for Nuclear Research and Nuclear Energy, Tzarigradsko Shaussee 72, Sofia 1784 (Bulgaria)]. E-mail: pavlinpg@inrne.bas.bg; Stefanova, A.E. [Institute for Nuclear Research and Nuclear Energy, Tzarigradsko Shaussee 72, Sofia 1784 (Bulgaria)]. E-mail: antoanet@inrne.bas.bg; Gencheva, R.V. [Institute for Nuclear Research and Nuclear Energy, Tzarigradsko Shaussee 72, Sofia 1784 (Bulgaria)]. E-mail: roseh@inrne.bas.bg; Pavlova, M.P. [Institute for Nuclear Research and Nuclear Energy, Tzarigradsko Shaussee 72, Sofia 1784 (Bulgaria)]. E-mail: pavlova@inrne.bas.bg

2005-04-01

This paper provides a comparison between the PSB test facility experimental results obtained during the simulation of loss of feed water transient (LOFW) and the calculation results received by INRNE computer model of the same test facility. Integral thermal-hydraulic PSB-VVER test facility located at Electrogorsk Research and Engineering Center on NPPs Safety (EREC) was put in operation in 1998. The structure of the test facility allows experimental studies under steady state, transient and accident conditions. RELAP5/MOD3.2 computer code has been used to simulate the loss of feed water transient in a PSB-VVER model. This model was developed at the Institute for Nuclear Research and Nuclear Energy for simulation of loss of feed water transient. The objective of the experiment 'loss of feed water', which has been performed at PSB-VVER test facility is simulation of Kozloduy NPP LOFW transient. One of the main requirements to the experiment scenario has been to reproduce all main events and phenomena that occurred in Kozloduy NPP during the LOFW transient. Analyzing the PSB-VVER test with a RELAP5/MOD3.2 computer code as a standard problem allows investigating the phenomena included in the VVER code validation matrix as 'integral system effects' and 'natural circulation'. For assessment of the RELAP5 capability to predict the 'Integral system effect' phenomenon the following RELAP5 quantities are compared with external trends: the primary pressure and the hot and cold leg temperatures. In order to assess the RELAP5 capability to predict the 'Natural circulation' phenomenon the hot and cold leg temperatures behavior have been investigated. This report was possible through the participation of leading specialists from Kozloduy NPP and with the support of Argonne National Laboratory (ANL), under the International Nuclear Safety Program (INSP) of the United States Department of Energy.

Simulated effects of climate change on the Death Valley regional ground-water flow system, Nevada and California

International Nuclear Information System (INIS)

D'Agnese, F.A.; O'Brien, G.M.; Faunt, C.C.; San Juan, C.A.

1999-01-01

The US Geological Survey, in cooperation with the US Department of Energy, is evaluating the geologic and hydrologic characteristics of the Death Valley regional flow system as part of the Yucca Mountain Project. As part of the hydrologic investigation, regional, three-dimensional conceptual and numerical ground-water-flow models have been developed to assess the potential effects of past and future climates on the regional flow system. A simulation that is based on climatic conditions 21,000 years ago was evaluated by comparing the simulated results to observation of paleodischarge sites. Following acceptable simulation of a past climate, a possible future ground-water-flow system, with climatic conditions that represent a doubling of atmospheric carbon dioxide, was simulated. The steady-state simulations were based on the present-day, steady-state, regional ground-water-flow model. The finite-difference model consisted of 163 rows, 153 columns, and 3 layers and was simulated using MODFLOWP. Climate changes were implemented in the regional ground-water-flow model by changing the distribution of ground-water recharge. Global-scale, average-annual, simulated precipitation for both past- and future-climate conditions developed elsewhere were resampled to the model-grid resolution. A polynomial function that represents the Maxey-Eakin method for estimating recharge from precipitation was used to develop recharge distributions for simulation

Numerical simulation of the electrodeionization (EDI) process accounting for water dissociation

International Nuclear Information System (INIS)

Lu Jun; Wang Yuxin; Zhu Jia

2010-01-01

The electrodeionization process (EDI) is usually operated at overlimiting current density, and is thus characterized by water dissociation and concentration polarization. We attempt to study the useful and harmful effects of water dissociation on the EDI process. A numerical steady state model was established to simulate the process of EDI, accounting for the effects of water dissociation. The differences in concentration polarization of membranes were investigated to study the effects of water dissociation on cation and anion membranes. Protons produced by water dissociation caused the resin to transform into the H-form. The H-form resin, which has high conductivity and high transport number, depletes protons in the interstitial solution. This explains the experimentally detected phenomenon that at high current densities, the pH value of the effluency of the dilute compartment (DC) stops decreasing when current increases. We suggest that the useful role of water dissociation in EDI is due to the H-form resin bringing more salt cations of the interstitial solution into the resin phase, thus producing a high conductivity channel for the electro-migration of the salt cations. This mechanism avoids the decrease in salt ion conductivity brought about by concentration polarization. The disadvantageous effect of concentration polarization on the transportation of salt ions in interstitial solution is thus lessened. An intermediate point between the useful and harmful effects of water dissociation was determined by the dependence of current efficiency and removal rate for both cations and anions as a function of current density.

Migration of two antibiotics during resuspension under simulated wind-wave disturbances in a water-sediment system.

Science.gov (United States)

Li, Shu; Huang, Zheng; Wang, Yi; Liu, Yu-Qing; Luo, Ran; Shang, Jing-Ge; Liao, Qian-Jia-Hua

2018-02-01

In this study, the migration of antibiotics (norfloxacin, NOR; and sulfamethoxazole, SMX) under simulated resuspension conditions across the sediment-water interface were quantified for two locations in China: point A, located in Meiliang Bay of Lake Taihu, and point B, located in Dapukou of Lake Taihu. The concentrations of suspended solids (SS) in the overlying water amounted to 100, 500, and 1000 mg/L during background, moderate, and strong simulated wind-wave disturbances, respectively. At each SS level, the initial concentrations of the two antibiotics were set to 1, 5, and 10 mg/L. The results showed that both resuspended SS and the initial concentration of antibiotics could influence the migration of NOR in the water-sediment system. Specifically, both higher SS and initial antibiotic concentrations were associated with higher rates of migration and accumulation of NOR from water to sediment. In contrast, the migration of SMX in the water-sediment system was not impacted by SS or initial antibiotic concentration. The adsorption capacities of sediments for NOR and SMX were significantly different at both locations, possibly reflecting differences in cation exchange capacity (CEC) and organic material (OM) contents. In general, higher CEC and OM values were found in sediments with a higher adsorption capacity for the antibiotics. When CEC and OM values of sediments were higher, the adsorption capacity reached up to 51.73 mg/kg. Large differences in the migration from water to sediment were observed for the two antibiotics, with NOR migration rates higher than those of SMX. The accumulation of NOR in surface sediment during resuspension was about 14 times higher than that of SMX. The main reason for this is that the chemical adsorption of NOR is seldom reversible. Overall, this study demonstrates that resuspension of NOR and SMX attached to sediments under simulated wind-wave disturbances can promote the migration of the antibiotics from water to sediment

Corrosion in the SCWR: insights from molecular dynamics simulations of the supercritical water - iron hydroxide interface

Energy Technology Data Exchange (ETDEWEB)

Kallikragas, D.; Plugatyr, A.; Svishchev, I.M., E-mail: dimitrioskallikragas@trentu.ca [Trent University, Peterborough, Ontario (Canada)

2013-07-01

The adsorption properties of supercritical water confined between parallel iron (II) hydroxide surfaces were determined through molecular dynamics simulations. Simulations were conducted at temperatures and water densities typically found in the heat transport system of the supercritical water cooled nuclear reactor (SCWR). Surface water layer densities were compared to those of the bulk water. Adsorption coverage was calculated as a function of the number of waters per surface OH group. Images of the water molecules configurations are provided along with the density profile of the adsorption layer. The observed localized adsorption and surface clustering of supercritical water, would likely produce more localized corrosion phenomena in the water bearing components of the SCWR. (author)

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

Science.gov (United States)

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

Experimental validation of dynamic simulation of the flat plate collector in a closed thermosyphon solar water heater

International Nuclear Information System (INIS)

Taherian, H.; Rezania, A.; Sadeghi, S.; Ganji, D.D.

2011-01-01

This work studies the dynamic simulation of thermosyphon solar water heater collector considering the weather conditions of a city in north of Iran. The simulation was done for clear and partly cloudy days. The useful energy, the efficiency diagrams, the inlet and the outlet of collector, center of the absorber and center of the glass cover temperatures, were obtained. The simulation results were then compared with the experimental results in fall and showed a good agreement.

Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?

International Nuclear Information System (INIS)

Schmidt, J.R.; Roberts, S.T.; Loparo, J.J.; Tokmakoff, A.; Fayer, M.D.; Skinner, J.L.

2007-01-01

Vibrational spectroscopy can provide important information about structure and dynamics in liquids. In the case of liquid water, this is particularly true for isotopically dilute HOD/D 2 O and HOD/H 2 O systems. Infrared and Raman line shapes for these systems were measured some time ago. Very recently, ultrafast three-pulse vibrational echo experiments have been performed on these systems, which provide new, exciting, and important dynamical benchmarks for liquid water. There has been tremendous theoretical effort expended on the development of classical simulation models for liquid water. These models have been parameterized from experimental structural and thermodynamic measurements. The goal of this paper is to determine if representative simulation models are consistent with steady-state, and especially with these new ultrafast, experiments. Such a comparison provides information about the accuracy of the dynamics of these simulation models. We perform this comparison using theoretical methods developed in previous papers, and calculate the experimental observables directly, without making the Condon and cumulant approximations, and taking into account molecular rotation, vibrational relaxation, and finite excitation pulses. On the whole, the simulation models do remarkably well; perhaps the best overall agreement with experiment comes from the SPC/E model

LWR [Light Water Reactor] power plant simulations using the AD10 and AD100 systems

International Nuclear Information System (INIS)

Wulff, W.; Cheng, H.S.; Chien, C.J.; Jang, J.Y.; Lin, H.C.; Mallen, A.N.; Wang, S.J.

1989-01-01

Boiling (BWR) and Pressurized (PWR) Water Reactor Power Plants are being simulated at BNL with the AD10 and AD100 Peripheral Processor Systems. The AD10 system has been used for BWR simulations since 1984 for safety analyses, emergency training and optimization studies. BWR simulation capabilities have been implemented recently on the AD100 system and PWR simulation capabilities are currently being developed under the auspices of international cooperation. Modeling and simulation methods are presented with emphasis on the simulation of the Nuclear Steam Supply System. Results are presented for BWR simulation and performance characteristics are compared of the AD10 and AD100 systems. It will be shown that the AD100 simulates two times faster than two AD10 processors operating in parallel and that the computing capacity of one AD100 (with FMU processor) is twice as large as that of two AD10 processors. 9 refs., 5 figs., 1 tab

Simulating future water temperatures in the North Santiam River, Oregon

Science.gov (United States)

Buccola, Norman; Risley, John C.; Rounds, Stewart A.

2016-01-01

A previously calibrated two-dimensional hydrodynamic and water-quality model (CE-QUAL-W2) of Detroit Lake in western Oregon was used in conjunction with inflows derived from Precipitation-Runoff Modeling System (PRMS) hydrologic models to examine in-lake and downstream water temperature effects under future climate conditions. Current and hypothetical operations and structures at Detroit Dam were imposed on boundary conditions derived from downscaled General Circulation Models in base (1990–1999) and future (2059–2068) periods. Compared with the base period, future air temperatures were about 2 °C warmer year-round. Higher air temperature and lower precipitation under the future period resulted in a 23% reduction in mean annual PRMS-simulated discharge and a 1 °C increase in mean annual estimated stream temperatures flowing into the lake compared to the base period. Simulations incorporating current operational rules and minimum release rates at Detroit Dam to support downstream habitat, irrigation, and water supply during key times of year resulted in lower future lake levels. That scenario results in a lake level that is above the dam’s spillway crest only about half as many days in the future compared to historical frequencies. Managing temperature downstream of Detroit Dam depends on the ability to blend warmer water from the lake’s surface with cooler water from deep in the lake, and the spillway is an important release point near the lake’s surface. Annual average in-lake and release temperatures from Detroit Lake warmed 1.1 °C and 1.5 °C from base to future periods under present-day dam operational rules and fill schedules. Simulated dam operations such as beginning refill of the lake 30 days earlier or reducing minimum release rates (to keep more water in the lake to retain the use of the spillway) mitigated future warming to 0.4 and 0.9 °C below existing operational scenarios during the critical autumn spawning period for endangered

Simulating future water temperatures in the North Santiam River, Oregon

Science.gov (United States)

Buccola, Norman L.; Risley, John C.; Rounds, Stewart A.

2016-04-01

A previously calibrated two-dimensional hydrodynamic and water-quality model (CE-QUAL-W2) of Detroit Lake in western Oregon was used in conjunction with inflows derived from Precipitation-Runoff Modeling System (PRMS) hydrologic models to examine in-lake and downstream water temperature effects under future climate conditions. Current and hypothetical operations and structures at Detroit Dam were imposed on boundary conditions derived from downscaled General Circulation Models in base (1990-1999) and future (2059-2068) periods. Compared with the base period, future air temperatures were about 2 °C warmer year-round. Higher air temperature and lower precipitation under the future period resulted in a 23% reduction in mean annual PRMS-simulated discharge and a 1 °C increase in mean annual estimated stream temperatures flowing into the lake compared to the base period. Simulations incorporating current operational rules and minimum release rates at Detroit Dam to support downstream habitat, irrigation, and water supply during key times of year resulted in lower future lake levels. That scenario results in a lake level that is above the dam's spillway crest only about half as many days in the future compared to historical frequencies. Managing temperature downstream of Detroit Dam depends on the ability to blend warmer water from the lake's surface with cooler water from deep in the lake, and the spillway is an important release point near the lake's surface. Annual average in-lake and release temperatures from Detroit Lake warmed 1.1 °C and 1.5 °C from base to future periods under present-day dam operational rules and fill schedules. Simulated dam operations such as beginning refill of the lake 30 days earlier or reducing minimum release rates (to keep more water in the lake to retain the use of the spillway) mitigated future warming to 0.4 and 0.9 °C below existing operational scenarios during the critical autumn spawning period for endangered salmonids. A

The Effect of Interactive, Three Dimensional, High Speed Simulations on High School Science Students' Conceptions of the Molecular Structure of Water.

Science.gov (United States)

Hakerem, Gita; And Others

The Water and Molecular Networks (WAMNet) Project uses graduate student written Reduced Instruction Set Computing (RISC) computer simulations of the molecular structure of water to assist high school students learn about the nature of water. This study examined: (1) preconceptions concerning the molecular structure of water common among high…

Polymer and Water Dynamics in Poly(vinyl alcohol/Poly(methacrylate Networks. A Molecular Dynamics Simulation and Incoherent Neutron Scattering Investigation

Directory of Open Access Journals (Sweden)

Ester Chiessi

2011-10-01

Full Text Available Chemically cross-linked polymer networks of poly(vinyl alcohol/poly(methacrylate form monolitic hydrogels and microgels suitable for biomedical applications, such as in situ tissue replacement and drug delivery. In this work, molecular dynamics (MD simulation and incoherent neutron scattering methods are used to study the local polymer dynamics and the polymer induced modification of water properties in poly(vinyl alcohol/poly(methacrylate hydrogels. This information is particularly relevant when the diffusion of metabolites and drugs is a requirement for the polymer microgel functionality. MD simulations of an atomic detailed model of the junction domain at the experimental hydration degree were carried out at 283, 293 and 313 K. The polymer-water interaction, the polymer connectivity and the water dynamics were investigated as a function of temperature. Simulation results are compared with findings of elastic and quasi-elastic incoherent neutron scattering measurements, experimental approaches which sample the same space-time window of MD simulations. This combined analysis shows a supercooled water component and an increase of hydrophilicity and mobility with temperature of these amphiphilic polymer networks.

Numerical simulation of progressive inlet orifices in boiling water reactor fuel

International Nuclear Information System (INIS)

Lundgren, Sara

2004-07-01

This thesis was carried out at Forsmark Nuclear Power Plant. The power plant in Forsmark consists of three boiling water reactors (BWR) which produce about 17% of Swedish electricity. In a BWR the nuclear reactions are used to boil water inside the reactor vessel. The water works both as a coolant and as a moderator and the resulting steam is used directly to run the turbines. A problem when running a BWR at low flow conditions is the density wave oscillations that might occur to the water flow inside the fuel assemblies. These oscillations arise due to the connection between power and flow rate in a heated channel with two-phase flow. In order to improve the stability performance of the channel an orifice plate is placed at the inlet of each fuel assembly. Today these orifice plates have sharp edges and a constant resistance coefficient. Experimental work has been done with progressive orifices, the edge of which is half-oval in shape. The advantage of progressive orifices is the lower pressure losses with an increase of the Reynolds number, a similar phenomenon that appears in external flow around curved bodies. Since there are high costs associated with experimental generation of high- temperature and high-pressure data, it is of some interest to be able to reproduce and generate data using Computational Fluid Dynamics (CFD). This work deals with the possibility to use the CFD-code Fluent to do numerical simulations of the flow through progressive orifices. The following conclusions may be drawn from the numerical results: All simulations using Reynolds-Averaged Navier-Stokes (RANS) turbulence models, two-dimensional and three-dimensional, capture an abrupt decrease of the resistance coefficient at higher Reynolds numbers. Two-equation models seem to under-predict the critical Reynolds number. The five-equation Reynolds Stress Model (RSM) gives a critical Reynolds number of the same order of magnitude of that measured in experiments. No major differences have

Simulations of water nano-confined between corrugated planes

Science.gov (United States)

Zubeltzu, Jon; Artacho, Emilio

2017-11-01

Water confined to nanoscale widths in two dimensions between ideal planar walls has been the subject of ample study, aiming at understanding the intrinsic response of water to confinement, avoiding the consideration of the chemistry of actual confining materials. In this work, we study the response of such nanoconfined water to the imposition of a periodicity in the confinement by means of computer simulations, both using empirical potentials and from first-principles. For that we propose a periodic confining potential emulating the atomistic oscillation of the confining walls, which allows varying the lattice parameter and amplitude of the oscillation. We do it for a triangular lattice, with several values of the lattice parameter: one which is ideal for commensuration with layers of Ih ice and other values that would correspond to more realistic substrates. For the former, the phase diagram shows an overall rise of the melting temperature. The liquid maintains a bi-layer triangular structure, however, despite the fact that it is not favoured by the external periodicity. The first-principles liquid is significantly affected by the modulation in its layering and stacking even at relatively small amplitudes of the confinement modulation. Beyond some critical modulation amplitude, the hexatic phase present in flat confinement is replaced by a trilayer crystalline phase unlike any of the phases encountered for flat confinement. For more realistic lattice parameters, the liquid does not display higher tendency to freeze, but it clearly shows inhomogeneous behaviour as the strength of the rugosity increases. In spite of this expected inhomogeneity, the structural and dynamical response of the liquid is surprisingly insensitive to the external modulation. Although the first-principles calculations give a more triangular liquid than the one observed with empirical potentials (TIP4P/2005), both agree remarkably well for the main conclusions of the study.

Effect of water phase transition on dynamic ruptures with thermal pressurization: Numerical simulations with changes in physical properties of water

Science.gov (United States)

Urata, Yumi; Kuge, Keiko; Kase, Yuko

2015-02-01

Phase transitions of pore water have never been considered in dynamic rupture simulations with thermal pressurization (TP), although they may control TP. From numerical simulations of dynamic rupture propagation including TP, in the absence of any water phase transition process, we predict that frictional heating and TP are likely to change liquid pore water into supercritical water for a strike-slip fault under depth-dependent stress. This phase transition causes changes of a few orders of magnitude in viscosity, compressibility, and thermal expansion among physical properties of water, thus affecting the diffusion of pore pressure. Accordingly, we perform numerical simulations of dynamic ruptures with TP, considering physical properties that vary with the pressure and temperature of pore water on a fault. To observe the effects of the phase transition, we assume uniform initial stress and no fault-normal variations in fluid density and viscosity. The results suggest that the varying physical properties decrease the total slip in cases with high stress at depth and small shear zone thickness. When fault-normal variations in fluid density and viscosity are included in the diffusion equation, they activate TP much earlier than the phase transition. As a consequence, the total slip becomes greater than that in the case with constant physical properties, eradicating the phase transition effect. Varying physical properties do not affect the rupture velocity, irrespective of the fault-normal variations. Thus, the phase transition of pore water has little effect on dynamic ruptures. Fault-normal variations in fluid density and viscosity may play a more significant role.

Simulation of water-rock interaction in the yellowstone geothermal system using TOUGHREACT

International Nuclear Information System (INIS)

Dobson, P.F.; Salah, S.; Spycher, N.; Sonnenthal, E.

2003-01-01

The Yellowstone geothermal system provides an ideal opportunity to test the ability of reactive transport models to accurately simulate water-rock interaction. Previous studies of the Yellowstone geothermal system have characterized water-rock interaction through analysis of rocks and fluids obtained from both surface and downhole samples. Fluid chemistry, rock mineralogy, permeability, porosity, and thermal data obtained from the Y-8 borehole in Upper Geyser Basin were used to constrain a series of reactive transport simulations of the Yellowstone geothermal system using TOUGHREACT. Three distinct stratigraphic units were encountered in the 153.4 m deep Y-8 drill core: volcaniclastic sandstone, perlitic rhyolitic lava, and nonwelded pumiceous tuff. The main alteration phases identified in the Y-8 core samples include clay minerals, zeolites, silica polymorphs, adularia, and calcite. Temperatures observed in the Y-8 borehole increase with depth from sub-boiling conditions at the surface to a maximum of 169.8 C at a depth of 104.1 m, with near-isothermal conditions persisting down to the well bottom. 1-D models of the Y-8 core hole were constructed to determine if TOUGHREACT could accurately predict the observed alteration mineral assemblage given the initial rock mineralogy and observed fluid chemistry and temperatures. Preliminary simulations involving the perlitic rhyolitic lava unit are consistent with the observed alteration of rhyolitic glass to form celadonite

Ice and water droplets on graphite: A comparison of quantum and classical simulations

International Nuclear Information System (INIS)

Ramírez, Rafael; Singh, Jayant K.; Müller-Plathe, Florian; Böhm, Michael C.

2014-01-01

Ice and water droplets on graphite have been studied by quantum path integral and classical molecular dynamics simulations. The point-charge q-TIP4P/F potential was used to model the interaction between flexible water molecules, while the water-graphite interaction was described by a Lennard-Jones potential previously used to reproduce the macroscopic contact angle of water droplets on graphite. Several energetic and structural properties of water droplets with sizes between 10 2 and 10 3 molecules were analyzed in a temperature interval of 50–350 K. The vibrational density of states of crystalline and amorphous ice drops was correlated to the one of ice Ih to assess the influence of the droplet interface and molecular disorder on the vibrational properties. The average distance of covalent OH bonds is found 0.01 Å larger in the quantum limit than in the classical one. The OO distances are elongated by 0.03 Å in the quantum simulations at 50 K. Bond distance fluctuations are large as a consequence of the zero-point vibrations. The analysis of the H-bond network shows that the liquid droplet is more structured in the classical limit than in the quantum case. The average kinetic and potential energy of the ice and water droplets on graphite has been compared with the values of ice Ih and liquid water as a function of temperature. The droplet kinetic energy shows a temperature dependence similar to the one of liquid water, without apparent discontinuity at temperatures where the droplet is solid. However, the droplet potential energy becomes significantly larger than the one of ice or water at the same temperature. In the quantum limit, the ice droplet is more expanded than in a classical description. Liquid droplets display identical density profiles and liquid-vapor interfaces in the quantum and classical limits. The value of the contact angle is not influenced by quantum effects. Contact angles of droplets decrease as the size of the water droplet increases

Measurement and numerical simulation of high intensity focused ultrasound field in water

Science.gov (United States)

Lee, Kang Il

2017-11-01

In the present study, the acoustic field of a high intensity focused ultrasound (HIFU) transducer in water was measured by using a commercially available needle hydrophone intended for HIFU use. To validate the results of hydrophone measurements, numerical simulations of HIFU fields were performed by integrating the axisymmetric Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation from the frequency-domain perspective with the help of a MATLAB-based software package developed for HIFU simulation. Quantitative values for the focal waveforms, the peak pressures, and the size of the focal spot were obtained in various regimes of linear, quasilinear, and nonlinear propagation up to the source pressure levels when the shock front was formed in the waveform. The numerical results with the HIFU simulator solving the KZK equation were compared with the experimental data and found to be in good agreement. This confirms that the numerical simulation based on the KZK equation is capable of capturing the nonlinear pressure field of therapeutic HIFU transducers well enough to make it suitable for HIFU treatment planning.

Station black out concurrent with PORV failure using a Generic Pressurized Water Reactor simulator

International Nuclear Information System (INIS)

Zubair, Muhammad; Ababneh, Ahmad; Ishag, Ahmed

2017-01-01

Highlights: •SBO accident simulation by using a GPWR simulator. •Normal SBO, and SBO with additional failure of Pilot Operated Relief Valve. •The research results will provide help in future for better understanding of accidents in APR 1400 reactors. -- Abstract: Station Black Out (SBO) is an accident situation that refers to the total loss of offsite power, along with the unavailability of onsite power, which results from the failure of all Diesel Generators (DG). Probabilistic Safety Assessment (PSA) spans a number of methods that include modeling of event-trees and simulation of accidents scenarios, aimed to quantify risk and ensure safety in nuclear power plants. PSA also deals with prediction of future accidents and calculation of failure probabilities that has been done in this study. A SBO accident was simulated using a Generic Pressurized Water Reactor (GPWR) simulator from KEYMASTER™. The accident scenario consists of two stages; the first stage belongs to normal SBO, in second stage SBO accident with additional failure of Pilot Operated Relief Valve (PORV) opens and it stuck open has been considered for the pressurizer. A comparison of the two stages was made by plotting variables on the same graph. The research has been carried out to analyze the hot and cold leg temperatures, Steam Generator (SG) pressure, SG Narrow Range (NR) level, SG water-level-percentage (PCT), Pressurizer pressure, Fuel Temperature, and containment pressure. Simulation results suggest that failure in closing PORV has negligible impact on hot and cold leg temperatures, results in an overall less pressure in SGs, but higher pressure in the pressurizer. Additionally, containment pressure did not exceed the maximum approved pressure of 8.7 kg/cm 2 , but was approaching the Advanced Pressurized Water Reactor’s (APR-1400) design pressure of 4.218 kg/cm 2 . Finally, nuclear fuel temperature exceeded Probabilistic Risk Assessment (PRA) limit of 726.7 °C for both scenarios. The

Numerical Simulation of a Dual-Chamber Oscillating Water Column Wave Energy Converter

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Dezhi Ning

2017-09-01

Full Text Available The performance of a dual-chamber Oscillating Water Column (OWC Wave Energy Converter (WEC is considered in the present study. The device has two sub-chambers with a shared orifice. A two-dimensional (2D fully nonlinear numerical wave flume based on the potential-flow theory and the time-domain higher-order boundary element method (HOBEM is applied for the simulation. The incident waves are generated by using the immerged sources and the air-fluid coupling influence is considered with a simplified pneumatic model. In the present study, the variation of the surface elevation and the water column volume in the two sub-chambers are investigated. The effects of the chamber geometry (i.e., the draft and breadth of two chambers on the surface elevation and the air pressure in the chamber are investigated, respectively. It is demonstrated that the surface elevations in the two sub-chambers are strongly dependent on the wave conditions. The larger the wavelength, the more synchronous motion of the two water columns in the two sub-chambers, thus, the lager the variation of the water column volume.

Simulation of groundwater and surface-water flow in the upper Deschutes Basin, Oregon

Science.gov (United States)

Gannett, Marshall W.; Lite, Kenneth E.; Risley, John C.; Pischel, Esther M.; La Marche, Jonathan L.

2017-10-20

representation of subsurface geology and explicitly simulates the effects of hydrologically important fault zones not included in the previous model.The upper Deschutes Basin GSFLOW model was calibrated using an iterative trial and error approach using measured water-level elevations (water levels) from 800 wells, 144 of which have time series of 10 or more measurements. Streamflow was calibrated using data from 21 gage locations. At 14 locations where measured flows are heavily influenced by reservoir operations and irrigation diversions, so called “naturalized” flows, with the effects of reservoirs and diversion removed, developed by the Bureau of Reclamation, were used for calibration. Surface energy and moisture processes such as solar radiation, snow accumulation and melting, and evapotranspiration were calibrated using national datasets as well as data from long-term measurement sites in the basin. The calibrated Deschutes GSFLOW model requires daily precipitation, minimum and maximum air temperature data, and monthly data describing groundwater pumping and artificial recharge from leaking irrigation canals (which are a significant source of groundwater recharge).The calibrated model simulates the geographic distribution of hydraulic head over the 5,000 ft range measured in the basin, with a median absolute residual of about 53 ft. Temporal variations in head resulting from climate cycles, pumping, and canal leakage are well simulated over the model area. Simulated daily streamflow matches gaged flows or calculated naturalized flows for streams including the Crooked and Metolius Rivers, and lower parts of the mainstem Deschutes River. Seasonal patterns of runoff are less well fit in some upper basin streams. Annual water balances of streamflow are good over most of the model domain. Model fit and overall capabilities are appropriate for the objectives of the project.The integrated model results confirm findings from other studies and models indicating that most

Simulation of the inhibition of water α-radiolysis via H2 addition

International Nuclear Information System (INIS)

Lertnaisat, Phantira; Katsumura, Yosuke; Mukai, Satoru; Umehara, Ryuji; Shimizu, Yuichi; Suzuki, Masashi

2014-01-01

The continuous formation of H 2 , O 2 , and H 2 O 2 observed in water during α-radiolysis may be suppressed by the addition of H 2 above the threshold hydrogen concentration (THC). Using the FACSIMILE simulation code, water radiolysis was reproduced in order to determine the THC and clarify the mechanism at room temperature. Using the reaction set and rate constants reported by Ershov and Gordeev together with the primary yields for water decomposition products generated using 12 MeV α-particles, the THC was found to be 165 μM. Further simulation results clearly showed that the value of THC is strongly dependent on the reaction set and rate constants. In addition, a possible mechanism involving a chain reaction governed by the two reactions OH + H 2 → H + H 2 O and H + H 2 O 2 → OH + H 2 O was proposed. Furthermore, the same inhibition effect was found when a high-temperature simulation (300degC) was performed, but the concentration range and THC were much smaller than the values obtained at room temperature. The importance of the reverse reaction OH + H 2 → H + H 2 O was also investigated. (author)

A new modelling approach to simulate preferential flow and transport in water repellent porous media: Model structure and validation

NARCIS (Netherlands)

Ritsema, C.J.; Dam, van J.C.; Dekker, L.W.; Oostindie, K.

2005-01-01

Water repellent soil and surface layers exhibit a complex flow and transport mechanism. Knowledge of the underlying principles is essential, for instance, to simulate water availability for crops and to estimate leaching potentials of agrichemicals. The present study aims to introduce and apply a

Molecular Dynamics Simulation of Mahkota Dewa (Phaleria Macrocarpa) Extract in Subcritical Water Extraction Process

Science.gov (United States)

Hashim, N. A.; Mudalip, S. K. Abdul; Harun, N.; Che Man, R.; Sulaiman, S. Z.; Arshad, Z. I. M.; Shaarani, S. M.

2018-05-01

Mahkota Dewa (Phaleria Macrocarpa), a good source of saponin, flavanoid, polyphenol, alkaloid, and mangiferin has an extensive range of medicinal effects. The intermolecular interactions between solute and solvents such as hydrogen bonding considered as an important factor that affect the extraction of bioactive compounds. In this work, molecular dynamics simulation was performed to elucidate the hydrogen bonding exists between Mahkota Dewa extracts and water during subcritical extraction process. A bioactive compound in the Mahkota Dewa extract, namely mangiferin was selected as a model compound. The simulation was performed at 373 K and 4.0 MPa using COMPASS force field and Ewald summation method available in Material Studio 7.0 simulation package. The radial distribution functions (RDF) between mangiferin and water signify the presence of hydrogen bonding in the extraction process. The simulation of the binary mixture of mangiferin:water shows that strong hydrogen bonding was formed. It is suggested that, the intermolecular interaction between OH2O••HMR4(OH1) has been identified to be responsible for the mangiferin extraction process.

Molecular dynamics simulations of disjoining pressure effects in ultra-thin water films on a metal surface

Science.gov (United States)

Hu, Han; Sun, Ying

2013-11-01

Disjoining pressure, the excess pressure in an ultra-thin liquid film as a result of van der Waals interactions, is important in lubrication, wetting, flow boiling, and thin film evaporation. The classic theory of disjoining pressure is developed for simple monoatomic liquids. However, real world applications often utilize water, a polar liquid, for which fundamental understanding of disjoining pressure is lacking. In the present study, molecular dynamics (MD) simulations are used to gain insights into the effect of disjoining pressure in a water thin film. Our MD models were firstly validated against Derjaguin's experiments on gold-gold interactions across a water film and then verified against disjoining pressure in an argon thin film using the Lennard-Jones potential. Next, a water thin film adsorbed on a gold surface was simulated to examine the change of vapor pressure with film thickness. The results agree well with the classic theory of disjoining pressure, which implies that the polar nature of water molecules does not play an important role. Finally, the effects of disjoining pressure on thin film evaporation in nanoporous membrane and on bubble nucleation are discussed.

A Modeling Study of Deep Water Renewal in the Red Sea

Science.gov (United States)

Yao, F.; Hoteit, I.

2016-02-01

Deep water renewal processes in the Red Sea are examined in this study using a 50-year numerical simulation from 1952-2001. The deep water in the Red Sea below the thermocline ( 200 m) exhibits a near-uniform vertical structure in temperature and salinity, but geochemical tracer distributions, such as 14C and 3He, and dissolved oxygen concentrations indicate that the deep water is renewed on time scales as short as 36 years. The renewal process is accomplished through a deep overturning cell that consists of a southward bottom current and a northward returning current at depths of 400-600 m. Three sources regions are proposed for the formation of the deep water, including two deep outflows from the Gulfs of Aqaba and Suez and winter deep convections in the northern Red Sea. The MITgcm (MIT general circulation model), which has been used to simulate the shallow overturning circulations in the Red Sea, is configured in this study with increased resolutions in the deep water. During the 50 years of simulation, artificial passive tracers added in the model indicate that the deep water in the Red Sea was only episodically renewed during some anomalously cold years; two significant episodes of deep water renewal are reproduced in the winters of 1983 and 1992, in accordance with reported historical hydrographic observations. During these renewal events, deep convections reaching the bottom of the basin occurred, which further facilitated deep sinking of the outflows from the Gulfs of Aqaba and Suez. Ensuing spreading of the newly formed deep water along the bottom caused upward displacements of thermocline, which may have profound effects on the water exchanges in the Strait of Bab el Mandeb between the Red Sea and the Gulf of Aden and the functioning of the ecosystem in the Red Sea by changing the vertical distributions of nutrients.

Improvements in Thermal Performance of Mango Hot-water Treatment Equipments: Data Analysis, Mathematical Modelling and Numerical-computational Simulation

Directory of Open Access Journals (Sweden)

Elder M. Mendoza Orbegoso

2017-06-01

Full Text Available Mango is one of the most popular and best paid tropical fruits in worldwide markets, its exportation is regulated within a phytosanitary quality control for killing the “fruit fly”. Thus, mangoes must be subject to hot-water treatment process that involves their immersion in hot water over a period of time. In this work, field measurements, analytical and simulation studies are developed on available hot-water treatment equipment called “Original” that only complies with United States phytosanitary protocols. These approaches are made to characterize the fluid-dynamic and thermal behaviours that occur during the mangoes’ hot-water treatment process. Then, analytical model and Computational fluid dynamics simulations are developed for designing new hot-water treatment equipment called “Hybrid” that simultaneously meets with both United States and Japan phytosanitary certifications. Comparisons of analytical results with data field measurements demonstrate that “Hybrid” equipment offers a better fluid-dynamic and thermal performance than “Original” ones.

Simulation of Deep Water Renewal in Crater Lake, Oregon, USA under Current and Future Climate Conditions

Science.gov (United States)

Piccolroaz, S.; Wood, T. M.; Wherry, S.; Girdner, S.

2015-12-01

We applied a 1-dimensional lake model developed to simulate deep mixing related to thermobaric instabilities in temperate lakes to Crater Lake, a 590-m deep caldera lake in Oregon's Cascade Range known for its stunning deep blue color and extremely clear water, in order to determine the frequency of deep water renewal in future climate conditions. The lake model was calibrated with 6 years of water temperature profiles, and then simulated 10 years of validation data with an RMSE ranging from 0.81°C at 50 m depth to 0.04°C at 350-460 m depth. The simulated time series of heat content in the deep lake accurately captured extreme years characterized by weak and strong deep water renewal. The lake model uses wind speed and lake surface temperature (LST) as boundary conditions. LST projections under six climate scenarios from the CMIP5 intermodel comparison project (2 representative concentration pathways X 3 general circulation models) were evaluated with air2water, a simple lumped model that only requires daily values of downscaled air temperature. air2water was calibrated with data from 1993-2011, resulting in a RMSE between simulated and observed daily LST values of 0.68°C. All future climate scenarios project increased water temperature throughout the water column and a substantive reduction in the frequency of deepwater renewal events. The least extreme scenario (CNRM-CM5, RCP4.5) projects the frequency of deepwater renewal events to decrease from about 1 in 2 years in the present to about 1 in 3 years by 2100. The most extreme scenario (HadGEM2-ES, RCP8.5) projects the frequency of deepwater renewal events to be less than 1 in 7 years by 2100 and lake surface temperatures never cooling to less than 4°C after 2050. In all RCP4.5 simulations the temperature of the entire water column is greater than 4°C for increasing periods of time. In the RCP8.5 simulations, the temperature of the entire water column is greater than 4°C year round by the year 2060 (HadGEM2

Geant4-DNA simulation of electron slowing-down spectra in liquid water

Energy Technology Data Exchange (ETDEWEB)

Incerti, S., E-mail: sebastien.incerti@tdt.edu.vn [Division of Nuclear Physics, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Faculty of Applied Sciences, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Univ. Bordeaux, CENBG, UMR 5797, F-33170, Gradignan (France); CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); Kyriakou, I. [Medical Physics Laboratory, University of Ioannina Medical School, 45110 Ioannina (Greece); Tran, H.N. [Division of Nuclear Physics, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Faculty of Applied Sciences, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam)

2017-04-15

This work presents the simulation of monoenergetic electron slowing-down spectra in liquid water by the Geant4-DNA extension of the Geant4 Monte Carlo toolkit (release 10.2p01). These spectra are simulated for several incident energies using the most recent Geant4-DNA physics models, and they are compared to literature data. The influence of Auger electron production is discussed. For the first time, a dedicated Geant4-DNA example allowing such simulations is described and is provided to Geant4 users, allowing further verification of Geant4-DNA track structure simulation capabilities.

Ethylene glycol intercalation in smectites. molecular dynamics simulation studies

International Nuclear Information System (INIS)

Szczerba, Marek; Klapyta, Zenon; Kalinichev, Andrey

2012-01-01

Document available in extended abstract form only. Intercalation of ethylene glycol in smectites (glycolation) is widely used to discriminate smectites and vermiculites from other clays and among themselves. During this process, ethylene glycol molecules enter into the interlayer spaces of the swelling clays, leading to the formation of two-layer structure (∼17 A) in the case of smectites, or one-layer structure (∼14 A) in the case of vermiculites. In spite of the relatively broad literature on the understanding/characterization of ethylene glycol/water-clays complexes, the simplified structure of this complex presented by Reynolds (1965) is still used in the contemporary X-ray diffraction computer programs, which simulate structures of smectite and illite-smectite. The monolayer structure is only approximated using the assumption of the interlayer cation and ethylene glycol molecules lying in the middle of interlayer spaces. This study was therefore undertaken to investigate the structure of ethylene glycol/water-clays complex in more detail using molecular dynamics simulation. The structural models of smectites were built on the basis of pyrophyllite crystal structure (Lee and Guggenheim, 1981), with substitution of particular atoms. In most of simulations, the structural model assumed the following composition, considered as the most common in the mixed layer illite-smectites: EXCH 0.4 (Si 3.96 Al 0.04 )(Al 1.46 Fe 0.17 Mg 0.37 )O 10 (OH) 2 Atoms of the smectites were described with CLAYFF force field (Cygan et al., 2004), while atoms of water and ethylene glycol with flexible SPC and OPLS force fields, respectively. Ewald summation was used to calculate long range Coulombic interactions and the cutoff was set at 8.5 A. Results of the simulations show that in the two-layer glycolate the content of water is relatively small: up to 0.8 H 2 O per half of the smectite unit cell. Clear thermodynamic preference of mono- or two-layer structure of the complex is

Numerical simulation of hydrodynamic and water quality effects of shoreline changes in Bohai Bay

Science.gov (United States)

Jia, Han; Shen, Yongming; Su, Meirong; Yu, Chunxue

2018-02-01

This study uses the HD and Ecolab modules of MIKE to simulate the hydrodynamic and water quality and predict the influence of shoreline changes in Bohai Bay, China. The study shows that shoreline changes weaken the residual current and generate a counter-clockwise circulation south of Huanghua Port, thereby resulting in weak water exchange capacity and low pollutant-diffusing capacity. Shoreline changes reduce the area of Bohai Bay, resulting in a smaller tidal prism and further weakening the water exchange capacity. This situation is not conducive to the diffusion of pollutants, and therefore may lead to increased water pollution in the bay. Shoreline changes hinder the spread of runoff, weaken the dilution effect of the river on seawater, and block the spread of coastal residual current, thereby resulting in increased salinity near the reclamation area. Shoreline changes lead to an increase in PO4-P concentration and decrease in DIN concentration. The value of N/P near the project decreases, thereby weakening the phosphorus-limited effect.

LOGOS. HX: a core simulator for high conversion boiling water reactors

International Nuclear Information System (INIS)

Tsuiki, Makoto; Sakurada, Koichi; Yoshida, Hiroyuki.

1988-01-01

A three-dimensional physics simulator 'LOGOS. HX' has been developed for the designing analysis of high conversion boiling water reactor (HCBWR) cores. Its functions, calculational methods, and verification results will briefly be discussed. (author)

Simulation of water hammer experiments using RELAP5 code

International Nuclear Information System (INIS)

Kaliatka, A.; Vaisnoras, M.

2005-01-01

The rapid closing or opening of a valve causes pressure transients in pipelines. The fast deceleration of the liquid results in high pressure surges upstream the valve, thus the kinetic energy is transformed into the potential energy, which leads to the temporary pressure increases. This phenomenon is called water hammer. The intensity of water hammer effects will depend upon the rate of change in the velocity or momentum. Generally water hammer can occur in any thermal-hydraulic systems and it is extremely dangerous for the thermal-hydraulic system since, if the pressure induced exceeds the pressure range of a pipe given by the manufacturer, it can lead to the failure of the pipeline integrity. Due to its potential for damage of pipes, water hammer has been a subject of study since the middle of the nineteenth century. Many theoretical and experimental investigations were performed. The experimental investigation of the water hammer tests performed at Fraunhofer Institute for Environmental, Safety and Energy Technology (UMSICHT) [1] and Cold Water Hammer experiment performed by Forschungszentrum Rossendorf (CWHTF) [2] should be mentioned. The UMSICHT facility in Oberhausen was modified in order to simulate a piping system and associated supports that are typical for a nuclear power plant [3]. The Cold water hammer experiment is interesting and instructive because it covers a wide spectrum of particularities. One of them is sub-cooled water interaction with condensing steam at the closed end of the vertical pipe at room temperature and corresponding saturation pressure [4]. In the paper, the capabilities of RELAP5 code to correctly represent the water hammer phenomenon are presented. Paper presents the comparison of RELAP5 calculated and measured at UMSICHT and CWHTF test facilities pressure transient values after the fast closure (opening) of valves. The analyses of rarefaction wave travels inside the pipe and condensation of vapour bubbles in the liquid column

MATHEMATICAL MODEL FOR THE SIMULATION OF WATER QUALITY IN RIVERS USING THE VENSIM PLE® SOFTWARE

Directory of Open Access Journals (Sweden)

Julio Cesar de S. I. Gonçalves

2013-06-01

Full Text Available Mathematical modeling of water quality in rivers is an important tool for the planning and management of water resources. Nevertheless, the available models frequently show structural and functional limitations. With the objective of reducing these drawbacks, a new model has been developed to simulate water quality in rivers under unsteady conditions; this model runs on the Vensim PLE® software and can also be operated for steady-state conditions. The following eighteen water quality variables can be simulated: DO, BODc, organic nitrogen (No, ammonia nitrogen (Na, nitrite (Ni, nitrate (Nn, organic and inorganic phosphorus (Fo and Fi, respectively, inorganic solids (Si, phytoplankton (F, zooplankton (Z, bottom algae (A, detritus (D, total coliforms (TC, alkalinity (Al., total inorganic carbon (TIC, pH, and temperature (T. Methane as well as nitrogen and phosphorus compounds that are present in the aerobic and anaerobic layers of the sediment can also be simulated. Several scenarios were generated for computational simulations produced using the new model by using the QUAL2K program, and, when possible, analytical solutions. The results obtained using the new model strongly supported the results from the QUAL family and analytical solutions.

Simulation of gas compressible flow by free surface water flow

International Nuclear Information System (INIS)

Altafini, C.R.; Silva Ferreira, R.T. da

1981-01-01

The analogy between the water flow with a free surface and the compressible fluid flow, commonly called hydraulic analogy, is analyzed and its limitations are identified. The water table is the equipment used for this simulation, which allows the quatitative analysis of subsonic and supersonic flow with a low cost apparatus. The hydraulic analogy is applied to subsonic flow around circular cylinders and supersonic flow around cones. The results are compared with available theoretical and experimental data and a good agreement is achieved. (Author) [pt

Experimental study of simulant melt stream-water thermal interaction in pool and narrow geometries

International Nuclear Information System (INIS)

Narayanan, K.S.; Jasmin Sudha, A.; Murthy, S.S.; Rao, E.H.V.M.; Lydia, G.; Das, S.K.; Harvey, J.; Kannan, S.E.

2005-01-01

Full text of publication follows: Small scale experiments were carried out to investigate the thermal interaction characteristics of a few kilograms of Sn Pb, Bi and Zn as hot melt, in the film boiling region of water in an attempt to simulate a coherent fuel coolant interaction during a postulated severe accident in a nuclear reactor. Melt stream solidification and detached debris generation were studied with different melt superheat up to 200 deg. C, at different coolant temperatures of 30 deg. C, 50 deg. C, 70 deg. C, 90 deg. C, in pool geometry and in long narrow coolant column. The material was heated in an Alumina crucible and poured through a hot stainless steel funnel with a nozzle diameter of 7.7 mm, into the coolant. A stainless steel plate was used to collect the solidified mass after the interaction. Temperature monitoring was done in the coolant column close to the melt stream. The melt stream movement inside the coolant was imaged using a video camera at 25 fps. Measured melt stream entry velocity was around 1.5 m/sec. For low melt superheat and low coolant temperature, solidified porous tree like structure extended from the collector plate up to the melt release point. For water temperature of 70 deg. C, the solidified bed height at the center was found to decrease with increase in the melt superheat up to 150 deg. C. Fragmentation was found to occur when the melt superheat exceeded 200 deg. C. Particle size distribution was obtained for the fragmented debris. In 1D geometry, with 50 deg. C superheat, columnar solidification was observed with no fine debris. The paper gives the details of the results obtained in the experiments and highlights the role of Rayleigh-Taylor, Kelvin-Helmholtz instabilities and the melt physical properties on the fragmentation kinetics. (authors)

Simulation model of pollution spreading in the water bodies affected by mining mill

Directory of Open Access Journals (Sweden)

Kalinkina Natalia Mikhailovna

2015-09-01

Full Text Available Water bodies of the northern Karelia are polluted by liquid wastes of Kostomukshsky iron ore-dressing mill. The main components of these wastes are potassium ions. The processes of the potassium spreading in lake-river system of the River Kenty were studied using simulation modeling. For water bodies, where chemical observations were not carried out, the reconstruction of data was realized. The parameters of the model (constants of potassium transfer for seven lakes were calculated. These constants reflect the hydrological regime of water bodies and characterize high-speed transfer of potassium in the upstream and downstream, and low transfer rate - in the middle stream. It is shown that the vast majority of potassium (70% is carried out of the system Kenty and enters the lake Srednee Kuito

A mathematical model for the simulation of thermal transients in the water loop of IPEN

International Nuclear Information System (INIS)

Pontedeiro, A.C.

1980-01-01

A mathematical model for simulation of thermal transients in the water loop at the Instituto de Pesquisas Energeticas e Nucleares, Sao Paulo, Brasil, is developed. The model is based on energy equations applied to the components of the experimental water loop. The non-linear system of first order diferencial equations and of non-linear algebraic equations obtained through the utilization of the IBM 'System/360-Continous System Modeling Program' (CSMP) is resolved. An optimization of the running time of the computer is made and a typical simulation of the water loop is executed. (Author) [pt

Water balance versus land surface model in the simulation of Rhine river discharges

NARCIS (Netherlands)

Hurkmans, R.T.W.L.; Moel, de H.; Aerts, J.C.J.H.; Troch, P.A.

2008-01-01

Accurate streamflow simulations in large river basins are crucial to predict timing and magnitude of floods and droughts and to assess the hydrological impacts of climate change. Water balance models have been used frequently for these purposes. Compared to water balance models, however, land

Simulation of ground water contamination by tritium: Application to a Moroccan Site

International Nuclear Information System (INIS)

Qassoud, D.; Soufi, I.; Nacir, B.; Ziagos, J.; Demir, Z.; Hajjani, A.

2006-01-01

Tritium is a radioactive element. Its movement in the environment depends on the chemical forms that it takes. Tritiated water is one of this forms. The infiltration of tritiated water can causes contamination of the environment and the underground water. In this context, we have taken into account a waste contaminated by Tritium and stored in the surface of the soil. We studied the impact of an infiltration of a unit activity of this radioelement in the Moroccan site of Maamora localized in the Rharb region. The principal objective of the work presented in this paper is to give necessary information for the site environmental surveillance program establishment. The assessment is based on the characteristics of the site considered. It is carried out using the methodology taken into account in the Lawrence Livermore National Laboratory (LLNL) for the pollutant transport simulation in the unsaturated zone (between the soil and underground water). This methodology is based on the mathematical model called NUFT[1,2] witch is a unified suite of multiphase, multicomponent models for numerical solution of non-isothermal flow and transport in porous media with application to subsurface contaminant transport problems. NUFT have been developed in LLNL (Livermore-USA). Considering a quantity of one Curie of Tritium and considering the assumptions of impact assessments of the radioactivity on the Maamora ground water, the concentration of this radionuclide in water, will be lower than 0,4% of the acceptable Tritium limit in water. Taking in to account the physical and hydrogeological characteristics of the site studied and in the basis of the site radiological baseline, the environmental impact of the tritium infiltration into the underground water is negligible for the case studied

Exploratory study on prevaporation membranes for removal of water from water-crude oil emulsions

Energy Technology Data Exchange (ETDEWEB)

1989-01-11

The main objective of this study was to explore the feasibility of removing water from oil/water and water/oil emulsions by means of prevaporation. Simulated oil/water and water/oil emulsions were prepared by mixing water and kerosene of various concentrations and stabilized by adding sodium lauryl sulfate. Preliminary experiments were conducted on 12 membranes fabricated from two different materials. One membrane of each type of material was chosen for further work based on the results of preliminary tests, in which two different kinds of membranes, cellulose and polyvinylalcohol, were used. All experiments were carried out under two different down-stream pressures and various temperatures. The tests showed clearly that permeation rate increases at increasing temperatures. It was demonstrated that over 97% of water can be recovered from synthetic oil emulsions. The results also proved that both cellulose and polyvinylalcohol membranes produced permeates relatively free of oil even when the synthetic or crude oil emulsions had oil content higher than 90%. The study concluded that prevaporation was effective, but more extensive studies on various field oil emulsions with improved membrane material and systems were necessary due to the complex and site-specific characteristics of the actual field emulsions. 3 figs., 8 tabs.

Flow splitting in numerical simulations of oceanic dense-water outflows

Science.gov (United States)

Marques, Gustavo M.; Wells, Mathew G.; Padman, Laurie; Özgökmen, Tamay M.

2017-05-01

Flow splitting occurs when part of a gravity current becomes neutrally buoyant and separates from the bottom-trapped plume as an interflow. This phenomenon has been previously observed in laboratory experiments, small-scale water bodies (e.g., lakes) and numerical studies of small-scale systems. Here, the potential for flow splitting in oceanic gravity currents is investigated using high-resolution (Δx = Δz = 5 m) two-dimensional numerical simulations of gravity flows into linearly stratified environments. The model is configured to solve the non-hydrostatic Boussinesq equations without rotation. A set of experiments is conducted by varying the initial buoyancy number B0 =Q0N3 /g‧2 (where Q0 is the volume flux of the dense water flow per unit width, N is the ambient stratification and g‧ is the reduced gravity), the bottom slope (α) and the turbulent Prandtl number (Pr). Regardless of α or Pr, when B0 ≤ 0.002 the outflow always reaches the deep ocean forming an underflow. Similarly, when B0 ≥ 0.13 the outflow always equilibrates at intermediate depths, forming an interflow. However, when B0 ∼ 0.016, flow splitting always occurs when Pr ≥ 10, while interflows always occur for Pr = 1. An important characteristic of simulations that result in flow splitting is the development of Holmboe-like interfacial instabilities and flow transition from a supercritical condition, where the Froude number (Fr) is greater than one, to a slower and more uniform subcritical condition (Fr internal hydraulic jump and consequent mixing enhancement. Although our experiments do not take into account three-dimensionality and rotation, which are likely to influence mixing and the transition between flow regimes, a comparison between our results and oceanic observations suggests that flow splitting may occur in dense-water outflows with weak ambient stratification, such as Antarctic outflows.

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

Science.gov (United States)

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

2007-01-01

The Comprehensive Everglades Restoration Plan requires numerical modeling to achieve a sufficient understanding of coastal freshwater flows, nutrient sources, and the evaluation of management alternatives to restore the ecosystem of southern Florida. Numerical models include a regional water-management model to represent restoration changes to the hydrology of southern Florida and a hydrodynamic model to represent the southern and western offshore waters. The coastal interface between these two systems, however, has complex surface-water/ground-water and freshwater/saltwater interactions and requires a specialized modeling effort. The Flow and Transport in a Linked Overland/Aquifer Density Dependent System (FTLOADDS) code was developed to represent connected surface- and ground-water systems with variable-density flow. The first use of FTLOADDS is the Southern Inland and Coastal Systems (SICS) application to the southeastern part of the Everglades/Florida Bay coastal region. The need to (1) expand the domain of the numerical modeling into most of Everglades National Park and the western coastal area, and (2) better represent the effect of water-delivery control structures, led to the application of the FTLOADDS code to the Tides and Inflows in the Mangroves of the Everglades (TIME) domain. This application allows the model to address a broader range of hydrologic issues and incorporate new code modifications. The surface-water hydrology is of primary interest to water managers, and is the main focus of this study. The coupling to ground water, however, was necessary to accurately represent leakage exchange between the surface water and ground water, which transfers substantial volumes of water and salt. Initial calibration and analysis of the TIME application produced simulated results that compare well statistically with field-measured values. A comparison of TIME simulation results to previous SICS results shows improved capabilities, particularly in the

Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions

Energy Technology Data Exchange (ETDEWEB)

McGrath, M; Siepmann, J I; Kuo, I W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M

2004-12-02

A series of first principles Monte Carlo simulations in the isobaric-isothermal ensemble were carried out for liquid water at ambient conditions (T = 298 K and p = 1 atm). The Becke-Lee-Yang-Parr (BLYP) exchange and correlation energy functionals and norm-conserving Goedecker-Teter-Hutter (GTH) pseudopotentials were employed with the CP2K simulation package to examine systems consisting of 64 water molecules. The fluctuations in the system volume encountered in simulations in the isobaric-isothermal ensemble requires a reconsideration of the suitability of the typical charge density cutoff and the regular grid generation method previously used for the computation of the electrostatic energy in first principles simulations in the microcanonical or canonical ensembles. In particular, it is noted that a much higher cutoff is needed and that the most computationally efficient method of creating grids can result in poor simulations. Analysis of the simulation trajectories using a very large charge density cutoff at 1200 Ry and four different grid generation methods point to a substantially underestimated liquid density of about 0.85 g/cm{sup 3} resulting in a somewhat understructured liquid (with a value of about 2.7 for the height of the first peak in the oxygen/oxygen radial distribution function) for BLYP-GTH water at ambient conditions.

Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like

DEFF Research Database (Denmark)

Møgelhøj, Andreas; Kelkkanen, Kari André; Wikfeldt, K Thor

2011-01-01

The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations in the NVE ensemble using van der Waals (vdW) density-functional theory, i.e., using the new exchange-correlation functionals optPBE-vdW and vdW-DF2, where the latter has softer nonlocal...... protocol could cause the deviation. An O-O PCF consisting of a linear combination of 70% from vdW-DF2 and 30% from low-density liquid water, as extrapolated from experiments, reproduces near-quantitatively the experimental O-O PCF for ambient water. This suggests the possibility that the new functionals...... shows some resemblance with experiment for high-density water ( Soper , A. K. and Ricci , M. A. Phys. Rev. Lett. 2000 , 84 , 2881 ), but not directly with experiment for ambient water. Considering the accuracy of the new functionals for interaction energies, we investigate whether the simulation...

A modeling study of water flow in the vadose zone beneath the Radioactive Waste Management Complex

International Nuclear Information System (INIS)

Baca, R.G.; Magnuson, S.O.; Nguyen, H.D.; Martian, P.

1992-01-01

A modeling study was conducted for the purpose of gaining insight into the nature of water flow in the vadose zone beneath the Radioactive Waste Management Complex (RWMC). The modeling study focused on three specific hydrologic aspects: (1) relationship between meteorologic conditions and net infiltration, (2) water movement associated with past flooding events, and (3) estimation of water travel-times through the vadose zone. This information is necessary for understanding how contaminants may be transported through the vadose zone. Evaluations of net infiltration at the RWMC were performed by modeling the processes of precipitation, evaporation, infiltration and soil-moisture redistribution. Water flow simulations were performed for two distinct time periods, namely 1955--1964 and 1984--1990. The patterns of infiltration were calculated for both the undisturbed (or natural sediments) and the pit/trench cover materials. Detailed simulations of the 1969 flooding of Pit 10 were performed to estimate the rate and extent of water movement through the vadose zone. Water travel-times through the vadose zone were estimated using a Monte Carlo simulation approach. The simulations accounted for variability of soil and rock hydraulic properties as well as variations in the infiltration rate

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

Science.gov (United States)

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

2008-01-01

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

Temperature distribution of a hot water storage tank in a simulated solar heating and cooling system

Science.gov (United States)

Namkoong, D.

1976-01-01

A 2,300-liter hot water storage tank was studied under conditions simulating a solar heating and cooling system. The initial condition of the tank, ranging from 37 C at the bottom to 94 C at the top, represented a condition midway through the start-up period of the system. During the five-day test period, the water in the tank gradually rose in temperature but in a manner that diminished its temperature stratification. Stratification was found not to be an important factor in the operation of the particular solar system studied.

Simulation of heavy metal contamination of fresh water bodies: toxic ...

African Journals Online (AJOL)

Michael Horsfall

www.bioline.org.br/ja. Simulation of heavy metal contamination of fresh water bodies: toxic effects in the ... 96 hours (though sampling was done at the 48th hour). Biochemical markers of ... silver, while enhancing the bioavailability of mercury in Ceriodaphnia ..... Biochemical and molecular disorders of bilirubin metabolism.

Simulation-optimization aids in resolving water conflict: Temecula Basin, Southern California

Science.gov (United States)

Hanson, Randall T.; Faunt, Claudia C.; Schmid, Wolfgang; Lear, Jonathan

2014-01-01

The productive agricultural areas of Pajaro Valley, California have exclusively relied on ground water from coastal aquifers in central Monterey Bay. As part of the Basin Management Plan (BMP), the Pajaro Valley Water Management Agency (PVWMA) is developing additional local supplies to replace coastal pumpage, which is causing seawater intrusion. The BMP includes an aquifer storage and recovery (ASR) system, which captures and stores local winter runoff, and supplies it to growers later in the growing season in lieu of ground-water pumpage. A Coastal Distribution System (CDS) distributes water from the ASR and other supplemental sources. A detailed model of the Pajaro Valley is being used to simulate the coupled supply and demand components of irrigated agriculture from 1963 to 2006. Recent upgrades to the Farm Process in MODFLOW (MF2K-FMP) allow simulating the effects of ASR deliveries and reduced pumping for farms in subregions connected to the CDS. The BMP includes a hierarchy of monthly supply alternatives, including a recovery well field around the ASR system, a supplemental wellfield, and onsite farm supply wells. The hierarchy of delivery requirements is used by MF2K-FMP to estimate the effects of these deliveries on coastal ground-water pumpage and recovery of water levels. This integrated approach can be used to assess the effectiveness of the BMP under variable climatic conditions, and to test the impacts of more complete subscription by coastal farmers to the CDS deliveries. The model will help managers assess the effects of new BMP components to further reduce pumpage and seawater intrusion.

Simulation of a weather radar display for over-water airborne radar approaches

Science.gov (United States)

Clary, G. R.

1983-01-01

Airborne radar approach (ARA) concepts are being investigated as a part of NASA's Rotorcraft All-Weather Operations Research Program on advanced guidance and navigation methods. This research is being conducted using both piloted simulations and flight test evaluations. For the piloted simulations, a mathematical model of the airborne radar was developed for over-water ARAs to offshore platforms. This simulated flight scenario requires radar simulation of point targets, such as oil rigs and ships, distributed sea clutter, and transponder beacon replies. Radar theory, weather radar characteristics, and empirical data derived from in-flight radar photographs are combined to model a civil weather/mapping radar typical of those used in offshore rotorcraft operations. The resulting radar simulation is realistic and provides the needed simulation capability for ongoing ARA research.

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

Science.gov (United States)

Tang, G.; Bartlein, P. J.

2012-08-01

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

High-resolution simulations of the final assembly of Earth-like planets. 2. Water delivery and planetary habitability.

Science.gov (United States)

Raymond, Sean N; Quinn, Thomas; Lunine, Jonathan I

2007-02-01

The water content and habitability of terrestrial planets are determined during their final assembly, from perhaps 100 1,000-km "planetary embryos " and a swarm of billions of 1-10-km "planetesimals. " During this process, we assume that water-rich material is accreted by terrestrial planets via impacts of water-rich bodies that originate in the outer asteroid region. We present analysis of water delivery and planetary habitability in five high-resolution simulations containing about 10 times more particles than in previous simulations. These simulations formed 15 terrestrial planets from 0.4 to 2.6 Earth masses, including five planets in the habitable zone. Every planet from each simulation accreted at least the Earth's current water budget; most accreted several times that amount (assuming no impact depletion). Each planet accreted at least five water-rich embryos and planetesimals from the past 2.5 astronomical units; most accreted 10-20 water-rich bodies. We present a new model for water delivery to terrestrial planets in dynamically calm systems, with low-eccentricity or low-mass giant planets-such systems may be very common in the Galaxy. We suggest that water is accreted in comparable amounts from a few planetary embryos in a " hit or miss " way and from millions of planetesimals in a statistically robust process. Variations in water content are likely to be caused by fluctuations in the number of water-rich embryos accreted, as well as from systematic effects, such as planetary mass and location, and giant planet properties.

A Simulation of Pre-Arcing Plasma Discharge Processes in Water Purification

International Nuclear Information System (INIS)

Rodriguez-Mendez, B. G.; Piedad-Beneitez, A. de la; Lopez-Callejas, R.; Godoy-Cabrera, O. G.; Benitez-Read, J. S.; Pacheco-Sotelo, J. O.; Pena-Eguiluz, R.; Mercado-Cabrera, A.; Valencia-A, R.; Barocio, S. R.

2006-01-01

The simulation of a water purification system within a coaxial cylinder reactor operated by 1 kHz frequency plasma discharges in pre-arcing regimes is presented. In contrast with precedent works, this computational model considers three mechanisms of the system operation: (a) the relevant physical characteristics of water (b) the ionisation and expansion processes in the spark channel including the near-breakdown electric current generated by the rate of change of the effective capacitance and resistance in the discharge, and (c) the energy associated with this initial spark in the water. The outcome of the model seems to meet all main requirements to allow the design and construction of specific water purification technology devices

Large Scale Simulation Platform for NODES Validation Study

Energy Technology Data Exchange (ETDEWEB)

Sotorrio, P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Qin, Y. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Min, L. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2017-04-27

This report summarizes the Large Scale (LS) simulation platform created for the Eaton NODES project. The simulation environment consists of both wholesale market simulator and distribution simulator and includes the CAISO wholesale market model and a PG&E footprint of 25-75 feeders to validate the scalability under a scenario of 33% RPS in California with additional 17% of DERS coming from distribution and customers. The simulator can generate hourly unit commitment, 5-minute economic dispatch, and 4-second AGC regulation signals. The simulator is also capable of simulating greater than 10k individual controllable devices. Simulated DERs include water heaters, EVs, residential and light commercial HVAC/buildings, and residential-level battery storage. Feeder-level voltage regulators and capacitor banks are also simulated for feeder-level real and reactive power management and Vol/Var control.

Molecular dynamics simulations of radon accumulation in water and oil

Energy Technology Data Exchange (ETDEWEB)

Pafong, Elvira; Drossel, Barbara [Institut fuer Festkoerperphysik, Technische Universitaet Darmstadt (Germany)

2016-07-01

Radon is a radioactive gas that can enter the human body from air or from ground water. Radon can accumulate to levels that considerably rise the risk of lung cancer while it is also known as a a treatment of various ailments, most notably rheumatoid arthritis. The accumulation of radon differs between tissues, with particularly high concentrations in fatty cells. In order to understand the mechanisms responsible for the different solubility of radon in water and fat, we perform molecular dynamics simulations of radon gas at ambient conditions in contact with a bulk material consisting either of water or oil. We evaluate the diffusion coefficient of radon in both media as well as the equilibrium concentration. The crucial point here is to understand the hydrophobic interaction between water and radon as compared to the dispersive interaction between radon and oil. Therefore, we artificially vary the water charges (i.e., the hydrophobicity) as well as the parameters of the van-der-Waals interaction.

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

Science.gov (United States)

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

2004-01-01

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

Computer code for simulating pressurized water reactor core

International Nuclear Information System (INIS)

Serrano, A.M.B.

1978-01-01

A computer code was developed for the simulation of the steady-state and transient behaviour of the average channel of a Pressurizer Water Reactor core. Point kinetics equations were used with the reactivity calculated for average temperatures in the channel with the fuel and moderator temperature feedbacks. The radial heat conduction equation in the fuel was solved numerically. For calculating the thermodynamic properties of the coolant, the fundamental equations of conservation (mass, energy and momentum) were solved. The gap and clad were treated as a resistance added to the film coefficient. The fuel system equations were decoupled from the coolant equations. The program permitted the changes in the heat transfer correlations and the flow patterns along the coolant channel. Various test were performed to determine the steady-state and transient response employing the PWR core simulator developed, obtaining results with adequate precision. (author)

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

Science.gov (United States)

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

2018-05-01

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

Investigation of Turbulent Tip Leakage Vortex in an Axial Water Jet Pump with Large Eddy Simulation

Science.gov (United States)

Hah, Chunill; Katz, Joseph

2012-01-01

Detailed steady and unsteady numerical studies were performed to investigate tip clearance flow in an axial water jet pump. The primary objective is to understand physics of unsteady tip clearance flow, unsteady tip leakage vortex, and cavitation inception in an axial water jet pump. Steady pressure field and resulting steady tip leakage vortex from a steady flow analysis do not seem to explain measured cavitation inception correctly. The measured flow field near the tip is unsteady and measured cavitation inception is highly transient. Flow visualization with cavitation bubbles shows that the leakage vortex is oscillating significantly and many intermittent vortex ropes are present between the suction side of the blade and the tip leakage core vortex. Although the flow field is highly transient, the overall flow structure is stable and a characteristic frequency seems to exist. To capture relevant flow physics as much as possible, a Reynolds-averaged Navier-Stokes (RANS) calculation and a Large Eddy Simulation (LES) were applied for the current investigation. The present study reveals that several vortices from the tip leakage vortex system cross the tip gap of the adjacent blade periodically. Sudden changes in local pressure field inside tip gap due to these vortices create vortex ropes. The instantaneous pressure filed inside the tip gap is drastically different from that of the steady flow simulation. Unsteady flow simulation which can calculate unsteady vortex motion is necessary to calculate cavitation inception accurately even at design flow condition in such a water jet pump.

Ground-water hydrology and simulation of ground-water flow at Operable Unit 3 and surrounding region, U.S. Naval Air Station, Jacksonville, Florida

Science.gov (United States)

Davis, J.H.

1998-01-01

The Naval Air Station, Jacksonville (herein referred to as the Station), occupies 3,800 acres adjacent to the St. Johns River in Duval County, Florida. Operable Unit 3 (OU3) occupies 134 acres on the eastern side of the Station and has been used for industrial and commercial purposes since World War II. Ground water contaminated by chlorinated organic compounds has been detected in the surficial aquifer at OU3. The U.S. Navy and U.S. Geological Survey (USGS) conducted a cooperative hydrologic study to evaluate the potential for ground water discharge to the neighboring St. Johns River. A ground-water flow model, previously developed for the area, was recalibrated for use in this study. At the Station, the surficial aquifer is exposed at land surface and forms the uppermost permeable unit. The aquifer ranges in thickness from 30 to 100 feet and consists of unconsolidated silty sands interbedded with local beds of clay. The low-permeability clays of the Hawthorn Group form the base of the aquifer. The USGS previously conducted a ground-water investigation at the Station that included the development and calibration of a 1-layer regional ground-water flow model. For this investigation, the regional model was recalibrated using additional data collected after the original calibration. The recalibrated model was then used to establish the boundaries for a smaller subregional model roughly centered on OU3. Within the subregional model, the surficial aquifer is composed of distinct upper and intermediate layers. The upper layer extends from land surface to a depth of approximately 15 feet below sea level; the intermediate layer extends from the upper layer down to the top of the Hawthorn Group. In the northern and central parts of OU3, the upper and intermediate layers are separated by a low-permeability clay layer. Horizontal hydraulic conductivities in the upper layer, determined from aquifer tests, range from 0.19 to 3.8 feet per day. The horizontal hydraulic