WorldWideScience

Sample records for understanding simulation solutions

  1. Artistic understanding as embodied simulation.

    Science.gov (United States)

    Gibbs, Raymond W

    2013-04-01

    Bullot & Reber (B&R) correctly include historical perspectives into the scientific study of art appreciation. But artistic understanding always emerges from embodied simulation processes that incorporate the ongoing dynamics of brains, bodies, and world interactions. There may not be separate modes of artistic understanding, but a continuum of processes that provide imaginative simulations of the artworks we see or hear.

  2. Understanding molecular simulation from algorithms to applications

    CERN Document Server

    Frenkel, Daan

    2001-01-01

    Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the ""recipes"" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practic

  3. Pitfall in quantum mechanical/molecular mechanical molecular dynamics simulation of small solutes in solution.

    Science.gov (United States)

    Hu, Hao; Liu, Haiyan

    2013-05-30

    Developments in computing hardware and algorithms have made direct molecular dynamics simulation with the combined quantum mechanical/molecular mechanical methods affordable for small solute molecules in solution, in which much improved accuracy can be obtained via the quantum mechanical treatment of the solute molecule and even sometimes water molecules in the first solvation shell. However, unlike the conventional molecular mechanical simulations of large molecules, e.g., proteins, in solutions, special care must be taken in the technical details of the simulation, including the thermostat of the solute/solvent system, so that the conformational space of the solute molecules can be properly sampled. We show here that the common setup for classical molecular mechanical molecular dynamics simulations, such as the Berendsen or single Nose-Hoover thermostat, and/or rigid water models could lead to pathological sampling of the solutes' conformation. In the extreme example of a methanol molecule in aqueous solution, improper and sluggish setups could generate two peaks in the distribution of the O-H bond length. We discuss the factors responsible for this somewhat unexpected result and evoke a simple and ancient technical fix-up to resolve this problem.

  4. Development of solute transport models in YMPYRÄ framework to simulate solute migration in military shooting and training areas

    Science.gov (United States)

    Warsta, L.; Karvonen, T.

    2017-12-01

    There are currently 25 shooting and training areas in Finland managed by The Finnish Defence Forces (FDF), where military activities can cause contamination of open waters and groundwater reservoirs. In the YMPYRÄ project, a computer software framework is being developed that combines existing open environmental data and proprietary information collected by FDF with computational models to investigate current and prevent future environmental problems. A data centric philosophy is followed in the development of the system, i.e. the models are updated and extended to handle available data from different areas. The results generated by the models are summarized as easily understandable flow and risk maps that can be opened in GIS programs and used in environmental assessments by experts. Substances investigated with the system include explosives and metals such as lead, and both surface and groundwater dominated areas can be simulated. The YMPYRÄ framework is composed of a three dimensional soil and groundwater flow model, several solute transport models and an uncertainty assessment system. Solute transport models in the framework include particle based, stream tube and finite volume based approaches. The models can be used to simulate solute dissolution from source area, transport in the unsaturated layers to groundwater and finally migration in groundwater to water extraction wells and springs. The models can be used to simulate advection, dispersion, equilibrium adsorption on soil particles, solubility and dissolution from solute phase and dendritic solute decay chains. Correct numerical solutions were confirmed by comparing results to analytical 1D and 2D solutions and by comparing the numerical solutions to each other. The particle based and stream tube type solute transport models were useful as they could complement the traditional finite volume based approach which in certain circumstances produced numerical dispersion due to piecewise solution of the

  5. Enhancing Dental Students' Understanding of Poverty Through Simulation.

    Science.gov (United States)

    Lampiris, Lewis N; White, Alex; Sams, Lattice D; White, Tiffany; Weintraub, Jane A

    2017-09-01

    Dental students should develop an understanding of the barriers to and frustrations with accessing dental care and maintaining optimal oral health experienced by persons with limited resources rather than blaming the patient or caregiver. Developing this understanding may be aided by helping students learn about the lives of underserved and vulnerable patients they will encounter not only in extramural rotations, but throughout their careers. The aim of this study was to determine if dental students' understanding of daily challenges faced by families with low income changed as a result of a poverty simulation. In 2015 and 2016, an experiential poverty simulation was used to prepare third-year dental students at one U.S. dental school for their upcoming required community-based rotations. In 2015, United Way staff conducted the simulation using the Missouri Community Action Poverty Simulation (CAPS); in 2016, faculty members trained in CAPS conducted the simulation using a modified version of the tool. In the simulation, students were assigned to family units experiencing various types of hardship and were given specific identities for role-playing. A retrospective pretest and a posttest were used to assess change in levels of student understanding after the simulation. Students assessed their level of understanding in five domains: financial pressures, difficult choices, difficulties in improving one's situation, emotional stressors, and impact of community resources for those living in poverty. The survey response rates in 2015 and 2016 were 86% and 74%, respectively. For each of the five domains, students' understanding increased from 58% to 74% per domain. The majority reported that the exercise was very valuable or somewhat valuable (74% in 2015, 88% in 2016). This study found that a poverty simulation was effective in raising dental students' understanding of the challenges faced by low-income families. It also discovered that framing the issues in the

  6. Understanding molecular simulation: from algorithms to applications

    NARCIS (Netherlands)

    Frenkel, D.; Smit, B.

    2002-01-01

    Second and revised edition Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique

  7. Salt Effect on Osmotic Pressure of Polyelectrolyte Solutions: Simulation Study

    Directory of Open Access Journals (Sweden)

    Jan-Michael Y. Carrillo

    2014-07-01

    Full Text Available Abstract: We present results of the hybrid Monte Carlo/molecular dynamics simulations of the osmotic pressure of salt solutions of polyelectrolytes. In our simulations, we used a coarse-grained representation of polyelectrolyte chains, counterions and salt ions. During simulation runs, we alternate Monte Carlo and molecular dynamics simulation steps. Monte Carlo steps were used to perform small ion exchange between simulation box containing salt ions (salt reservoir and simulation box with polyelectrolyte chains, counterions and salt ions (polyelectrolyte solution. This allowed us to model Donnan equilibrium and partitioning of salt and counterions across membrane impermeable to polyelectrolyte chains. Our simulations have shown that the main contribution to the system osmotic pressure is due to salt ions and osmotically active counterions. The fraction of the condensed (osmotically inactive counterions first increases with decreases in the solution ionic strength then it saturates. The reduced value of the system osmotic coefficient is a universal function of the ratio of the concentration of osmotically active counterions and salt concentration in salt reservoir. Simulation results are in a very good agreement with osmotic pressure measurements in sodium polystyrene sulfonate, DNA, polyacrylic acid, sodium polyanetholesulfonic acid, polyvinylbenzoic acid, and polydiallyldimethylammonium chloride solutions.

  8. CO2 capture in amine solutions: modelling and simulations with non-empirical methods

    Science.gov (United States)

    Andreoni, Wanda; Pietrucci, Fabio

    2016-12-01

    Absorption in aqueous amine solutions is the most advanced technology for the capture of CO2, although suffering from drawbacks that do not allow exploitation on large scale. The search for optimum solvents has been pursued with empirical methods and has also motivated a number of computational approaches over the last decade. However, a deeper level of understanding of the relevant chemical reactions in solution is required so as to contribute to this effort. We present here a brief critical overview of the most recent applications of computer simulations using ab initio methods. Comparison of their outcome shows a strong dependence on the structural models employed to represent the molecular systems in solution and on the strategy used to simulate the reactions. In particular, the results of very recent ab initio molecular dynamics augmented with metadynamics are summarized, showing the crucial role of water, which has been so far strongly underestimated both in the calculations and in the interpretation of experimental data. Indications are given for advances in computational approaches that are necessary if meant to contribute to the rational design of new solvents.

  9. CO2 capture in amine solutions: modelling and simulations with non-empirical methods

    International Nuclear Information System (INIS)

    Andreoni, Wanda; Pietrucci, Fabio

    2016-01-01

    Absorption in aqueous amine solutions is the most advanced technology for the capture of CO 2 , although suffering from drawbacks that do not allow exploitation on large scale. The search for optimum solvents has been pursued with empirical methods and has also motivated a number of computational approaches over the last decade. However, a deeper level of understanding of the relevant chemical reactions in solution is required so as to contribute to this effort. We present here a brief critical overview of the most recent applications of computer simulations using ab initio methods. Comparison of their outcome shows a strong dependence on the structural models employed to represent the molecular systems in solution and on the strategy used to simulate the reactions. In particular, the results of very recent ab initio molecular dynamics augmented with metadynamics are summarized, showing the crucial role of water, which has been so far strongly underestimated both in the calculations and in the interpretation of experimental data. Indications are given for advances in computational approaches that are necessary if meant to contribute to the rational design of new solvents. (topical review)

  10. Fluctuation Solution Theory Properties from Molecular Simulation

    DEFF Research Database (Denmark)

    Abildskov, Jens; Wedberg, R.; O’Connell, John P.

    2013-01-01

    The thermodynamic properties obtained in the Fluctuation Solution Theory are based on spatial integrals of molecular TCFs between component pairs in the mixture. Molecular simulation, via either MD or MC calculations, can yield these correlation functions for model inter- and intramolecular...

  11. Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations.

    Science.gov (United States)

    Zhao, Jing; Wang, Mei; Fu, Aiyun; Yang, Hongfang; Bu, Yuxiang

    2015-08-03

    We present an ab initio molecular dynamics (AIMD) simulation study into the transfer dynamics of an excess electron from its cavity-shaped hydrated electron state to a hydrated nucleobase (NB)-bound state. In contrast to the traditional view that electron localization at NBs (G/A/C/T), which is the first step for electron-induced DNA damage, is related only to dry or prehydrated electrons, and a fully hydrated electron no longer transfers to NBs, our AIMD simulations indicate that a fully hydrated electron can still transfer to NBs. We monitored the transfer dynamics of fully hydrated electrons towards hydrated NBs in aqueous solutions by using AIMD simulations and found that due to solution-structure fluctuation and attraction of NBs, a fully hydrated electron can transfer to a NB gradually over time. Concurrently, the hydrated electron cavity gradually reorganizes, distorts, and even breaks. The transfer could be completed in about 120-200 fs in four aqueous NB solutions, depending on the electron-binding ability of hydrated NBs and the structural fluctuation of the solution. The transferring electron resides in the π*-type lowest unoccupied molecular orbital of the NB, which leads to a hydrated NB anion. Clearly, the observed transfer of hydrated electrons can be attributed to the strong electron-binding ability of hydrated NBs over the hydrated electron cavity, which is the driving force, and the transfer dynamics is structure-fluctuation controlled. This work provides new insights into the evolution dynamics of hydrated electrons and provides some helpful information for understanding the DNA-damage mechanism in solution. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. 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

  13. Combining metadynamics simulation and experiments to characterize dendrimers in solution

    NARCIS (Netherlands)

    Pavan, G.M.; Barducci, A.; Albertazzi, L.; Parrinello, M.

    2013-01-01

    We report a combined theoretical-experimental approach to characterize dendrimers and Polyethylene Glycol (PEG)-dendrimer hybrids in solution. Well-tempered metadynamics simulation allows for an exhaustive sampling of the conformational fluctuations in solution. In contrast to classical molecular

  14. Understanding the defect structure of solution grown zinc oxide

    Energy Technology Data Exchange (ETDEWEB)

    Liew, Laura-Lynn [Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A-STAR), 3 Research Link, Singapore 117602 (Singapore); School of Materials Science and Engineering, Nanyang Technological University, Block N4.1 Nanyang Avenue, Singapore 639798 (Singapore); Sankar, Gopinathan, E-mail: g.sankar@ucl.ac.uk [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Handoko, Albertus D. [Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A-STAR), 3 Research Link, Singapore 117602 (Singapore); Goh, Gregory K.L., E-mail: g-goh@imre.a-star.edu.sg [Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A-STAR), 3 Research Link, Singapore 117602 (Singapore); School of Materials Science and Engineering, Nanyang Technological University, Block N4.1 Nanyang Avenue, Singapore 639798 (Singapore); Kohara, Shinji [Japan Synchrotron Radiation Research Institute (JASRI), Mikazuki, Sayo, Hyogo 679-5198 (Japan)

    2012-05-15

    Zinc oxide (ZnO) is a wide bandgap semiconducting oxide with many potential applications in various optoelectronic devices such as light emitting diodes (LEDs) and field effect transistors (FETs). Much effort has been made to understand the ZnO structure and its defects. However, one major issue in determining whether it is Zn or O deficiency that provides ZnO its unique properties remains. X-ray absorption spectroscopy (XAS) is an ideal, atom specific characterization technique that is able to probe defect structure in many materials, including ZnO. In this paper, comparative studies of bulk and aqueous solution grown ({<=}90 Degree-Sign C) ZnO powders using XAS and x-ray pair distribution function (XPDF) techniques are described. The XAS Zn-Zn correlation and XPDF results undoubtedly point out that the solution grown ZnO contains Zn deficiency, rather than the O deficiency that were commonly reported. This understanding of ZnO short range order and structure will be invaluable for further development of solid state lighting and other optoelectronic device applications. - Graphical abstract: Highlights: Black-Right-Pointing-Pointer ZnO powders have been synthesized through an aqueous solution method. Black-Right-Pointing-Pointer Defect structure studied using XAS and XPDF. Black-Right-Pointing-Pointer Zn-Zn correlations are less in the ZnO powders synthesized in solution than bulk. Black-Right-Pointing-Pointer Zn vacancies are present in the powders synthesized. Black-Right-Pointing-Pointer EXAFS and XPDF, when used complementary, are useful characterization techniques.

  15. Discovering and understanding the vector field using simulation in android app

    Science.gov (United States)

    Budi, A.; Muliyati, D.

    2018-05-01

    An understanding of vector field’s concepts are fundamental parts of the electrodynamics course. In this paper, we use a simple simulation that can be used to show qualitative imaging results as a variation of the vector field. Android application packages the simulation with consideration of the efficiency of use during the lecture. In addition, this simulation also trying to cover the divergences and curl concepts from the same conditions that students have a complete understanding and can distinguish concepts that have been described only mathematically. This simulation is designed to show the relationship between the field magnitude and its potential. This application can show vector field simulations in various conditions that help to improve students’ understanding of vector field concepts and their relation to particle existence around the field vector.

  16. A new Eulerian-Lagrangian finite element simulator for solute transport in discrete fracture-matrix systems

    Energy Technology Data Exchange (ETDEWEB)

    Birkholzer, J.; Karasaki, K. [Lawrence Berkeley National Lab., CA (United States). Earth Sciences Div.

    1996-07-01

    Fracture network simulators have extensively been used in the past for obtaining a better understanding of flow and transport processes in fractured rock. However, most of these models do not account for fluid or solute exchange between the fractures and the porous matrix, although diffusion into the matrix pores can have a major impact on the spreading of contaminants. In the present paper a new finite element code TRIPOLY is introduced which combines a powerful fracture network simulator with an efficient method to account for the diffusive interaction between the fractures and the adjacent matrix blocks. The fracture network simulator used in TRIPOLY features a mixed Lagrangian-Eulerian solution scheme for the transport in fractures, combined with an adaptive gridding technique to account for sharp concentration fronts. The fracture-matrix interaction is calculated with an efficient method which has been successfully used in the past for dual-porosity models. Discrete fractures and matrix blocks are treated as two different systems, and the interaction is modeled by introducing sink/source terms in both systems. It is assumed that diffusive transport in the matrix can be approximated as a one-dimensional process, perpendicular to the adjacent fracture surfaces. A direct solution scheme is employed to solve the coupled fracture and matrix equations. The newly developed combination of the fracture network simulator and the fracture-matrix interaction module allows for detailed studies of spreading processes in fractured porous rock. The authors present a sample application which demonstrate the codes ability of handling large-scale fracture-matrix systems comprising individual fractures and matrix blocks of arbitrary size and shape.

  17. Simulation of solution phase electron transfer in a compact donor-acceptor dyad.

    Science.gov (United States)

    Kowalczyk, Tim; Wang, Lee-Ping; Van Voorhis, Troy

    2011-10-27

    Charge separation (CS) and charge recombination (CR) rates in photosynthetic architectures are difficult to control, yet their ratio can make or break photon-to-current conversion efficiencies. A rational design approach to the enhancement of CS over CR requires a mechanistic understanding of the underlying electron-transfer (ET) process, including the role of the environment. Toward this goal, we introduce a QM/MM protocol for ET simulations and use it to characterize CR in the formanilide-anthraquinone dyad (FAAQ). Our simulations predict fast recombination of the charge-transfer excited state, in agreement with recent experiments. The computed electronic couplings show an electronic state dependence and are weaker in solution than in the gas phase. We explore the role of cis-trans isomerization on the CR kinetics, and we find strong correlation between the vertical energy gaps of the full simulations and a collective solvent polarization coordinate. Our approach relies on constrained density functional theory to obtain accurate diabatic electronic states on the fly for molecular dynamics simulations, while orientational and electronic polarization of the solvent is captured by a polarizable force field based on a Drude oscillator model. The method offers a unified approach to the characterization of driving forces, reorganization energies, electronic couplings, and nonlinear solvent effects in light-harvesting systems.

  18. Spectrophotometric determination of nitrite in simulated Purex Process solutions

    Energy Technology Data Exchange (ETDEWEB)

    Araujo, I.daC. de; Matsuda, H T; Araujo, B.F. de; Araujo, J.A. de

    1984-01-01

    A spectrophotometric method for nitrite determination in simulated Purex Process solutions is presented, utilizing the Griess reagent for the formation of the coloured azocompound with an absorption maximum at 525 nm. Molar absortivity was 36,262 and the sensitivity of the method 10/sup -6/M for nitrite. The calibration curve is linear in the range of 2 to 30..mu..g NO/sup -//sub 2//25 ml in cells of 1 cm optical path. The method can be used in the presence of uranium up to limits of an U/NO/sup -//sub 2/ ratio of 150. Test solutions were prepared to simulate composition and concentrations as obtained by irradiating standard fuel with a neutro flux of 3.2 x 10/sup 13/ n.s/sup -1/.cm/sup -2/, with a burn-up value of 33,000 Mwd/T and cooling time of two years. Nitrite determinations in these solutions were accurate within limits of 5%.

  19. Evaluation of element migration from food plastic packagings into simulated solutions using radiometric method

    International Nuclear Information System (INIS)

    Soares, Eufemia Paez; Saiki, Mitiko; Wiebeck, Helio

    2005-01-01

    In the present study a radiometric method was established to determine the migration of elements from food plastic packagings to a simulated acetic acid solution. This radiometric method consisted of irradiating plastic samples with neutrons at IEA-R1 nuclear reactor for a period of 16 hours under a neutron flux of 10 12 n cm -2 s -1 and, then to expose them to the element migration into a simulated solution. The radioactivity of the activated elements transferred to the solutions was measured to evaluate the migration. The experimental conditions were: time of exposure of 10 days at 40 deg C and 3% acetic acid solution was used as simulated solution, according to the procedure established by the National Agency of Sanitary Monitoring (ANVISA). The migration study was applied for plastic samples from soft drink and juice packagings. The results obtained indicated the migration of elements Co, Cr and Sb. The advantage of this methodology was no need to analyse the blank of simulantes, as well as the use of high purity simulated solutions. Besides, the method allows to evaluate the migration of the elements into the food content instead of simulated solution. The detention limits indicated high sensitivity of the radiometric method. (author)

  20. Simulation of macromolecule self-assembly in solution: A multiscale approach

    Energy Technology Data Exchange (ETDEWEB)

    Lavino, Alessio D., E-mail: alessiodomenico.lavino@studenti.polito.it; Barresi, Antonello A., E-mail: antonello.barresi@polito.it; Marchisio, Daniele L., E-mail: daniele.marchisio@polito.it [Dipartimento di Scienza Applicata e Tecnologia, Istituto di Ingegneria Chimica, Politecnico di Torino, C.so Duca degli Abruzzi 24, 10129 Torino (Italy); Pasquale, Nicodemo di, E-mail: nicodemo.dipasquale@manchester.ac.uk [School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, UnitedKingdom (United Kingdom); Carbone, Paola, E-mail: paola.carbone@manchester.ac.uk [School of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, Manchester M13 9PL, UnitedKingdom (United Kingdom)

    2015-12-17

    One of the most common processes to produce polymer nanoparticles is to induce self-assembly by using the solvent-displacement method, in which the polymer is dissolved in a “good” solvent and the solution is then mixed with an “anti-solvent”. The polymer ability to self-assemble in solution is therefore determined by its structural and transport properties in solutions of the pure solvents and at the intermediate compositions. In this work, we focus on poly-ε-caprolactone (PCL) which is a biocompatible polymer that finds widespread application in the pharmaceutical and biomedical fields, performing simulation at three different scales using three different computational tools: full atomistic molecular dynamics (MD), population balance modeling (PBM) and computational fluid dynamics (CFD). Simulations consider PCL chains of different molecular weight in solution of pure acetone (good solvent), of pure water (anti-solvent) and their mixtures, and mixing at different rates and initial concentrations in a confined impinging jets mixer (CIJM). Our MD simulations reveal that the nano-structuring of one of the solvents in the mixture leads to an unexpected identical polymer structure irrespectively of the concentration of the two solvents. In particular, although in pure solvents the behavior of the polymer is, as expected, very different, at intermediate compositions, the PCL chain shows properties very similar to those found in pure acetone as a result of the clustering of the acetone molecules in the vicinity of the polymer chain. We derive an analytical expression to predict the polymer structural properties in solution at different solvent compositions and use it to formulate an aggregation kernel to describe the self-assembly in the CIJM via PBM and CFD. Simulations are eventually validated against experiments.

  1. A gradual update method for simulating the steady-state solution of stiff differential equations in metabolic circuits.

    Science.gov (United States)

    Shiraishi, Emi; Maeda, Kazuhiro; Kurata, Hiroyuki

    2009-02-01

    Numerical simulation of differential equation systems plays a major role in the understanding of how metabolic network models generate particular cellular functions. On the other hand, the classical and technical problems for stiff differential equations still remain to be solved, while many elegant algorithms have been presented. To relax the stiffness problem, we propose new practical methods: the gradual update of differential-algebraic equations based on gradual application of the steady-state approximation to stiff differential equations, and the gradual update of the initial values in differential-algebraic equations. These empirical methods show a high efficiency for simulating the steady-state solutions for the stiff differential equations that existing solvers alone cannot solve. They are effective in extending the applicability of dynamic simulation to biochemical network models.

  2. 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

  3. Neptunium sorption and co-precipitation of strontium in simulated DWPF salt solution

    International Nuclear Information System (INIS)

    McIntyre, P.F.; Orebaugh, E.G.; King, C.M.

    1988-01-01

    Batch experiments performed using crushed slag saltstone (∼40 mesh) removed >80% of 237 Np from simulated Defense Waste Processing Facility (DWPF) salt solution. The concentration of 237 Np (110 pCi/ml) used was 1000x greater than levels in actual DWPF solutions. Neptunium-239 was used as a tracer and was formed by neutron activation of uranyl nitrate. Results showed that small amounts of crushed saltstone (as little as 0.05 grams), removed >80% of neptunium from 15 ml of simulated DWPF solution after several hours equilibration. The neptunium is sorbed on insoluble carbonates formed in and on the saltstone matrix. Further testing showed that addition of 0.01 and 0.10 ml of 1 molar Ca +2 (ie. Ca (NO 3 ) 2 , CaCl 2 ) into 15 ml of simulated DWPF solution yielded a white carbonate precipitate which also removed >80% of the neptunium after 1 hour equilibration. Further experiments were performed to determine the effectiveness of this procedure to co-precipitate strontium

  4. Understanding Emergency Care Delivery Through Computer Simulation Modeling.

    Science.gov (United States)

    Laker, Lauren F; Torabi, Elham; France, Daniel J; Froehle, Craig M; Goldlust, Eric J; Hoot, Nathan R; Kasaie, Parastu; Lyons, Michael S; Barg-Walkow, Laura H; Ward, Michael J; Wears, Robert L

    2018-02-01

    In 2017, Academic Emergency Medicine convened a consensus conference entitled, "Catalyzing System Change through Health Care Simulation: Systems, Competency, and Outcomes." This article, a product of the breakout session on "understanding complex interactions through systems modeling," explores the role that computer simulation modeling can and should play in research and development of emergency care delivery systems. This article discusses areas central to the use of computer simulation modeling in emergency care research. The four central approaches to computer simulation modeling are described (Monte Carlo simulation, system dynamics modeling, discrete-event simulation, and agent-based simulation), along with problems amenable to their use and relevant examples to emergency care. Also discussed is an introduction to available software modeling platforms and how to explore their use for research, along with a research agenda for computer simulation modeling. Through this article, our goal is to enhance adoption of computer simulation, a set of methods that hold great promise in addressing emergency care organization and design challenges. © 2017 by the Society for Academic Emergency Medicine.

  5. Practical Solutions for Reducing Container Ships’ Waiting Times at Ports Using Simulation Model

    Institute of Scientific and Technical Information of China (English)

    Abdorreza Sheikholeslami; Gholamreza Ilati; Yones Eftekhari Yeganeh

    2013-01-01

    The main challenge for container ports is the planning required for berthing container ships while docked in port. Growth of containerization is creating problems for ports and container terminals as they reach their capacity limits of various resources which increasingly leads to traffic and port congestion. Good planning and management of container terminal operations reduces waiting time for liner ships. Reducing the waiting time improves the terminal’s productivity and decreases the port difficulties. Two important keys to reducing waiting time with berth allocation are determining suitable access channel depths and increasing the number of berths which in this paper are studied and analyzed as practical solutions. Simulation based analysis is the only way to understand how various resources interact with each other and how they are affected in the berthing time of ships. We used the Enterprise Dynamics software to produce simulation models due to the complexity and nature of the problems. We further present case study for berth allocation simulation of the biggest container terminal in Iran and the optimum access channel depth and the number of berths are obtained from simulation results. The results show a significant reduction in the waiting time for container ships and can be useful for major functions in operations and development of container ship terminals.

  6. The Crucible simulation: Behavioral simulation improves clinical leadership skills and understanding of complex health policy change.

    Science.gov (United States)

    Cohen, Daniel; Vlaev, Ivo; McMahon, Laurie; Harvey, Sarah; Mitchell, Andy; Borovoi, Leah; Darzi, Ara

    2017-05-11

    The Health and Social Care Act 2012 represents the most complex National Health Service reforms in history. High-quality clinical leadership is important for successful implementation of health service reform. However, little is known about the effectiveness of current leadership training. This study describes the use of a behavioral simulation to improve the knowledge and leadership of a cohort of medical doctors expected to take leadership roles in the National Health Service. A day-long behavioral simulation (The Crucible) was developed and run based on a fictitious but realistic health economy. Participants completed pre- and postsimulation questionnaires generating qualitative and quantitative data. Leadership skills, knowledge, and behavior change processes described by the "theory of planned behavior" were self-assessed pre- and postsimulation. Sixty-nine medical doctors attended. Participants deemed the simulation immersive and relevant. Significant improvements were shown in perceived knowledge, capability, attitudes, subjective norms, intentions, and leadership competency following the program. Nearly one third of participants reported that they had implemented knowledge and skills from the simulation into practice within 4 weeks. This study systematically demonstrates the effectiveness of behavioral simulation for clinical management training and understanding of health policy reform. Potential future uses and strategies for analysis are discussed. High-quality care requires understanding of health systems and strong leadership. Policymakers should consider the use of behavioral simulation to improve understanding of health service reform and development of leadership skills in clinicians, who readily adopt skills from simulation into everyday practice.

  7. Understanding casing flow in Pelton turbines by numerical simulation

    Science.gov (United States)

    Rentschler, M.; Neuhauser, M.; Marongiu, J. C.; Parkinson, E.

    2016-11-01

    For rehabilitation projects of Pelton turbines, the flow in the casing may have an important influence on the overall performance of the machine. Water sheets returning on the jets or on the runner significantly reduce efficiency, and run-away speed depends on the flow in the casing. CFD simulations can provide a detailed insight into this type of flow, but these simulations are computationally intensive. As in general the volume of water in a Pelton turbine is small compared to the complete volume of the turbine housing, a single phase simulation greatly reduces the complexity of the simulation. In the present work a numerical tool based on the SPH-ALE meshless method is used to simulate the casing flow in a Pelton turbine. Using improved order schemes reduces the numerical viscosity. This is necessary to resolve the flow in the jet and on the casing wall, where the velocity differs by two orders of magnitude. The results are compared to flow visualizations and measurement in a hydraulic laboratory. Several rehabilitation projects proved the added value of understanding the flow in the Pelton casing. The flow simulation helps designing casing insert, not only to see their influence on the flow, but also to calculate the stress in the inserts. In some projects, the casing simulation leads to the understanding of unexpected behavior of the flow. One such example is presented where the backsplash of a deflector hit the runner, creating a reversed rotation of the runner.

  8. Numerical simulation of solute trapping phenomena using phase-field solidification model for dilute binary alloys

    Directory of Open Access Journals (Sweden)

    Henrique Silva Furtado

    2009-09-01

    Full Text Available Numerical simulation of solute trapping during solidification, using two phase-field model for dilute binary alloys developed by Kim et al. [Phys. Rev. E, 60, 7186 (1999] and Ramirez et al. [Phys. Rev. E, 69, 05167 (2004] is presented here. The simulations on dilute Cu-Ni alloy are in good agreement with one dimensional analytic solution of sharp interface model. Simulation conducted under small solidification velocity using solid-liquid interface thickness (2λ of 8 nanometers reproduced the solute (Cu equilibrium partition coefficient. The spurious numerical solute trapping in solid phase, due to the interface thickness was negligible. A parameter used in analytical solute trapping model was determined by isothermal phase-field simulation of Ni-Cu alloy. Its application to Si-As and Si-Bi alloys reproduced results that agree reasonably well with experimental data. A comparison between the three models of solute trapping (Aziz, Sobolev and Galenko [Phys. Rev. E, 76, 031606 (2007] was performed. It resulted in large differences in predicting the solidification velocity for partition-less solidification, indicating the necessity for new and more acute experimental data.

  9. Molecular dynamics simulations of solutions at constant chemical potential

    Science.gov (United States)

    Perego, C.; Salvalaglio, M.; Parrinello, M.

    2015-04-01

    Molecular dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, which influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a grand-canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work, we propose the Constant Chemical Potential Molecular Dynamics (CμMD) method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the CμMD method to the paradigmatic case of urea crystallization in aqueous solution. As a result, we have been able to study crystal growth dynamics under constant supersaturation conditions and to extract growth rates and free-energy barriers.

  10. Understanding Islamist political violence through computational social simulation

    Energy Technology Data Exchange (ETDEWEB)

    Watkins, Jennifer H [Los Alamos National Laboratory; Mackerrow, Edward P [Los Alamos National Laboratory; Patelli, Paolo G [Los Alamos National Laboratory; Eberhardt, Ariane [Los Alamos National Laboratory; Stradling, Seth G [Los Alamos National Laboratory

    2008-01-01

    Understanding the process that enables political violence is of great value in reducing the future demand for and support of violent opposition groups. Methods are needed that allow alternative scenarios and counterfactuals to be scientifically researched. Computational social simulation shows promise in developing 'computer experiments' that would be unfeasible or unethical in the real world. Additionally, the process of modeling and simulation reveals and challenges assumptions that may not be noted in theories, exposes areas where data is not available, and provides a rigorous, repeatable, and transparent framework for analyzing the complex dynamics of political violence. This paper demonstrates the computational modeling process using two simulation techniques: system dynamics and agent-based modeling. The benefits and drawbacks of both techniques are discussed. In developing these social simulations, we discovered that the social science concepts and theories needed to accurately simulate the associated psychological and social phenomena were lacking.

  11. Enhancing Student’s Understanding in Entrepreneurship Through Business Plan Simulation

    Directory of Open Access Journals (Sweden)

    Guzairy M.

    2018-01-01

    Full Text Available Business Plan is an important document for entrepreneurs to guide them managing their business. Business Plan also assist the entrepreneur to strategies their business and manage future growth. That is why Malaysian government has foster all Higher Education Provider to set entrepreneurship education as compulsory course. One of the entrepreneurship education learning outcome is the student can write effective business plan. This study focused on enhancing student’s understanding in entrepreneurship through business plan simulation. This study also considers which of the factor that most facilitate the business simulation that help the student to prepare effective business plan. The methodology of this study using quantitative approach with pre-and post-research design. 114 students take part as respondent in the business simulation and answer quantitative survey pre-question and post question. The crucial findings of this study are student characteristic factor after playing the simulation contribute much on facilitate business plan learning. The result has shown that the business plan simulation can enhance undergraduate student in understanding entrepreneurship by preparing effective business plan before opening new startup.

  12. Molecular-dynamics simulations of urea nucleation from aqueous solution

    Science.gov (United States)

    Salvalaglio, Matteo; Perego, Claudio; Giberti, Federico; Mazzotti, Marco; Parrinello, Michele

    2015-01-01

    Despite its ubiquitous character and relevance in many branches of science and engineering, nucleation from solution remains elusive. In this framework, molecular simulations represent a powerful tool to provide insight into nucleation at the molecular scale. In this work, we combine theory and molecular simulations to describe urea nucleation from aqueous solution. Taking advantage of well-tempered metadynamics, we compute the free-energy change associated to the phase transition. We find that such a free-energy profile is characterized by significant finite-size effects that can, however, be accounted for. The description of the nucleation process emerging from our analysis differs from classical nucleation theory. Nucleation of crystal-like clusters is in fact preceded by large concentration fluctuations, indicating a predominant two-step process, whereby embryonic crystal nuclei emerge from dense, disordered urea clusters. Furthermore, in the early stages of nucleation, two different polymorphs are seen to compete. PMID:25492932

  13. Molecular-dynamics simulations of urea nucleation from aqueous solution.

    Science.gov (United States)

    Salvalaglio, Matteo; Perego, Claudio; Giberti, Federico; Mazzotti, Marco; Parrinello, Michele

    2015-01-06

    Despite its ubiquitous character and relevance in many branches of science and engineering, nucleation from solution remains elusive. In this framework, molecular simulations represent a powerful tool to provide insight into nucleation at the molecular scale. In this work, we combine theory and molecular simulations to describe urea nucleation from aqueous solution. Taking advantage of well-tempered metadynamics, we compute the free-energy change associated to the phase transition. We find that such a free-energy profile is characterized by significant finite-size effects that can, however, be accounted for. The description of the nucleation process emerging from our analysis differs from classical nucleation theory. Nucleation of crystal-like clusters is in fact preceded by large concentration fluctuations, indicating a predominant two-step process, whereby embryonic crystal nuclei emerge from dense, disordered urea clusters. Furthermore, in the early stages of nucleation, two different polymorphs are seen to compete.

  14. Adaptive resolution simulation of salt solutions

    International Nuclear Information System (INIS)

    Bevc, Staš; Praprotnik, Matej; Junghans, Christoph; Kremer, Kurt

    2013-01-01

    We present an adaptive resolution simulation of aqueous salt (NaCl) solutions at ambient conditions using the adaptive resolution scheme. Our multiscale approach concurrently couples the atomistic and coarse-grained models of the aqueous NaCl, where water molecules and ions change their resolution while moving from one resolution domain to the other. We employ standard extended simple point charge (SPC/E) and simple point charge (SPC) water models in combination with AMBER and GROMOS force fields for ion interactions in the atomistic domain. Electrostatics in our model are described by the generalized reaction field method. The effective interactions for water–water and water–ion interactions in the coarse-grained model are derived using structure-based coarse-graining approach while the Coulomb interactions between ions are appropriately screened. To ensure an even distribution of water molecules and ions across the simulation box we employ thermodynamic forces. We demonstrate that the equilibrium structural, e.g. radial distribution functions and density distributions of all the species, and dynamical properties are correctly reproduced by our adaptive resolution method. Our multiscale approach, which is general and can be used for any classical non-polarizable force-field and/or types of ions, will significantly speed up biomolecular simulation involving aqueous salt. (paper)

  15. Molecular dynamics simulations of the dielectric properties of fructose aqueous solutions

    International Nuclear Information System (INIS)

    Sonoda, Milton T; Dolores Elola, M; Skaf, Munir S

    2016-01-01

    The static dielectric permittivity and dielectric relaxation properties of fructose aqueous solutions of different concentrations ranging from 1.0 to 4.0 mol l −1 are investigated by means of molecular dynamics simulations. The contributions from intra- and interspecies molecular correlations were computed individually for both the static and frequency-dependent dielectric properties, and the results were compared with the available experimental data. Simulation results in the time- and frequency-domains were analyzed and indicate that the presence of fructose has little effect on the position of the fast, high-frequency (>500 cm −1 ) components of the dielectric response spectrum. The low-frequency (<0.1 cm −1 ) components, however, are markedly influenced by sugar concentration. Our analysis indicates that fructose–fructose and fructose–water interactions strongly affect the rotational-diffusion regime of molecular motions in the solutions. Increasing fructose concentration not only enhances sugar–sugar and sugar-water low frequency contributions to the dielectric loss spectrum but also slows down the reorientational dynamics of water molecules. These results are consistent with previous computer simulations carried out for other disaccharide aqueous solutions. (paper)

  16. A Cross-Age Study on the Understanding of Chemical Solutions and Their Components

    Science.gov (United States)

    Calik, Muammer; Ayas, Alipasa

    2005-01-01

    The aims of this study were considered under three headings. The first was to elicit misconceptions that students had about the terms "solute", "solvent" and "solution." The second was to understand how students' prior learning affected their misconceptions. The third was to determine if students were able to make a…

  17. The simulation of solute transport: An approach free of numerical dispersion

    International Nuclear Information System (INIS)

    Carrera, J.; Melloni, G.

    1987-01-01

    The applicability of most algorithms for simulation of solute transport is limited either by instability or by numerical dispersion, as seen by a review of existing methods. A new approach is proposed that is free of these two problems. The method is based on the mixed Eulerian-Lagrangian formulation of the mass-transport problem, thus ensuring stability. Advection is simulated by a variation of reverse-particle tracking that avoids the accumulation of interpolation errors, thus preventing numerical dispersion. The algorithm has been implemented in a one-dimensional code. Excellent results are obtained, in comparison with an analytical solution. 36 refs., 14 figs., 1 tab

  18. On the corrosion behaviour of phosphoric irons in simulated concrete pore solution

    International Nuclear Information System (INIS)

    Sahoo, Gadadhar; Balasubramaniam, R.

    2008-01-01

    The corrosion behaviour of three phosphoric irons P 1 (Fe-0.11P-0.028C), P 2 (Fe-0.32P-0.026C) and P 3 (Fe-0.49P-0.022C) has been studied in simulated concrete pore solution (saturated Ca(OH) 2 solution) containing different chloride concentration. This has been compared with that of two commercial concrete reinforcement steels, a low carbon steel TN (Fe-0.148C-0.542Mn-0.128Si) and a microalloyed corrosion resistant steel CS (Fe-0.151C-0.088P-0.197Si-0.149Cr-0.417Cu). The beneficial aspect of phosphoric irons was revealed from potentiodynamic polarization experiments. The pitting potentials and pitting nucleation resistances for phosphoric irons and CS were higher than that for TN. Electrochemical impedance spectroscopy (EIS) studies revealed thickening and growth of passive film as a function of time in case of phosphoric irons and CS in saturated Ca(OH) 2 pore solutions without chloride and in the same solution with 0.05% Cl - and 0.1% Cl - . In case of TN, breakdown of passive film resulted in active corrosion in simulated pore solution containing 0.1% Cl - . Linear polarization resistance measurements complemented EIS results. Visual observations indicated that phosphoric iron P 3 was immune to corrosion even after 125 days of immersion in saturated Ca(OH) 2 solution containing 5% NaCl. The good corrosion resistance of phosphoric irons in simulated concrete pore solution containing chloride ions has been related to the formation of phosphate, based on ultraviolet spectrophotometric analysis and Pourbaix diagram of phosphorus-water system

  19. Density of simulated americium/curium melter feed solution

    International Nuclear Information System (INIS)

    Rudisill, T.S.

    1997-01-01

    Vitrification will be used to stabilize an americium/curium (Am/Cm) solution presently stored in F-Canyon for eventual transport to Oak Ridge National Laboratory and use in heavy isotope production programs. Prior to vitrification, a series of in-tank oxalate precipitation and nitric/oxalic acid washes will be used to separate these elements and lanthanide fission products from the bulk of the uranium and metal impurities present in the solution. Following nitric acid dissolution and oxalate destruction, the solution will be denitrated and evaporated to a dissolved solids concentration of approximately 100 g/l (on an oxide basis). During the Am/Cm vitrification, an airlift will be used to supply the concentrated feed solution to a constant head tank which drains through a filter and an in-line orifice to the melter. Since the delivery system is sensitive to the physical properties of the feed, a simulated solution was prepared and used to measure the density as a function of temperature between 20 to 70 degrees C. The measured density decreased linearly at a rate of 0.0007 g/cm3/degree C from an average value of 1.2326 g/cm 3 at 20 degrees C to an average value of 1.1973g/cm 3 at 70 degrees C

  20. Density of simulated americium/curium melter feed solution

    Energy Technology Data Exchange (ETDEWEB)

    Rudisill, T.S.

    1997-09-22

    Vitrification will be used to stabilize an americium/curium (Am/Cm) solution presently stored in F-Canyon for eventual transport to Oak Ridge National Laboratory and use in heavy isotope production programs. Prior to vitrification, a series of in-tank oxalate precipitation and nitric/oxalic acid washes will be used to separate these elements and lanthanide fission products from the bulk of the uranium and metal impurities present in the solution. Following nitric acid dissolution and oxalate destruction, the solution will be denitrated and evaporated to a dissolved solids concentration of approximately 100 g/l (on an oxide basis). During the Am/Cm vitrification, an airlift will be used to supply the concentrated feed solution to a constant head tank which drains through a filter and an in-line orifice to the melter. Since the delivery system is sensitive to the physical properties of the feed, a simulated solution was prepared and used to measure the density as a function of temperature between 20 to 70{degrees} C. The measured density decreased linearly at a rate of 0.0007 g/cm3/{degree} C from an average value of 1.2326 g/cm{sup 3} at 20{degrees} C to an average value of 1.1973g/cm{sup 3} at 70{degrees} C.

  1. A simple and effective solution to the constrained QM/MM simulations

    Science.gov (United States)

    Takahashi, Hideaki; Kambe, Hiroyuki; Morita, Akihiro

    2018-04-01

    It is a promising extension of the quantum mechanical/molecular mechanical (QM/MM) approach to incorporate the solvent molecules surrounding the QM solute into the QM region to ensure the adequate description of the electronic polarization of the solute. However, the solvent molecules in the QM region inevitably diffuse into the MM bulk during the QM/MM simulation. In this article, we developed a simple and efficient method, referred to as the "boundary constraint with correction (BCC)," to prevent the diffusion of the solvent water molecules by means of a constraint potential. The point of the BCC method is to compensate the error in a statistical property due to the bias potential by adding a correction term obtained through a set of QM/MM simulations. The BCC method is designed so that the effect of the bias potential completely vanishes when the QM solvent is identical with the MM solvent. Furthermore, the desirable conditions, that is, the continuities of energy and force and the conservations of energy and momentum, are fulfilled in principle. We applied the QM/MM-BCC method to a hydronium ion(H3O+) in aqueous solution to construct the radial distribution function (RDF) of the solvent around the solute. It was demonstrated that the correction term fairly compensated the error and led the RDF in good agreement with the result given by an ab initio molecular dynamics simulation.

  2. Digital simulation of an enrichment process for solutions by means of an advection-diffusion chamber

    International Nuclear Information System (INIS)

    Artucio, G.; Suarez, R.; Uruguay Catholic University)

    1995-01-01

    An ab-initio digital simulation of the space-time dynamics of the concentration field of a solute in an advection-diffusion chamber is done. Some questions related to the digital simulation of the concentration field using the analytical solution obtained in a previous paper are discussed

  3. Caffeine and Sugars Interact in Aqueous Solutions: A Simulation and NMR Study

    OpenAIRE

    Tavagnacco, Letizia; Engström, Olof; Schnupf, Udo; Saboungi, Marie-Louise; Himmel, Michael; Widmalm, Göran; Cesàro, Attilio; Brady, John W.

    2012-01-01

    Molecular dynamics simulations were carried out on several systems of caffeine interacting with simple sugars. These included a single caffeine molecule in a 3 molal solution of α-D-glucopyranose, at a caffeine concentration of 0.083 molal; a single caffeine in a 3 molal solution of β-D-glucopyranose, and a single caffeine molecule in a 1.08 molal solution of sucrose (table sugar). Parallel Nuclear Magnetic Resonance titration experiments were carried out on the same solutions under similar c...

  4. Difficulty understanding speech in noise by the hearing impaired: underlying causes and technological solutions.

    Science.gov (United States)

    Healy, Eric W; Yoho, Sarah E

    2016-08-01

    A primary complaint of hearing-impaired individuals involves poor speech understanding when background noise is present. Hearing aids and cochlear implants often allow good speech understanding in quiet backgrounds. But hearing-impaired individuals are highly noise intolerant, and existing devices are not very effective at combating background noise. As a result, speech understanding in noise is often quite poor. In accord with the significance of the problem, considerable effort has been expended toward understanding and remedying this issue. Fortunately, our understanding of the underlying issues is reasonably good. In sharp contrast, effective solutions have remained elusive. One solution that seems promising involves a single-microphone machine-learning algorithm to extract speech from background noise. Data from our group indicate that the algorithm is capable of producing vast increases in speech understanding by hearing-impaired individuals. This paper will first provide an overview of the speech-in-noise problem and outline why hearing-impaired individuals are so noise intolerant. An overview of our approach to solving this problem will follow.

  5. Molecular dynamics simulation studies of caffeine aggregation in aqueous solution.

    Science.gov (United States)

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

    2011-09-22

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

  6. Development of Three-Layer Simulation Model for Freezing Process of Food Solution Systems

    Science.gov (United States)

    Kaminishi, Koji; Araki, Tetsuya; Shirakashi, Ryo; Ueno, Shigeaki; Sagara, Yasuyuki

    A numerical model has been developed for simulating freezing phenomena of food solution systems. The cell model was simplified to apply to food solution systems, incorporating with the existence of 3 parts such as unfrozen, frozen and moving boundary layers. Moreover, the moving rate of freezing front model was also introduced and calculated by using the variable space network method proposed by Murray and Landis (1957). To demonstrate the validity of the model, it was applied to the freezing processes of coffee solutions. Since the model required the phase diagram of the material to be frozen, the initial freezing temperatures of 1-55 % coffee solutions were measured by the DSC method. The effective thermal conductivity for coffee solutions was determined as a function of temperature and solute concentration by using the Maxwell - Eucken model. One-dimensional freezing process of 10 % coffee solution was simulated based on its phase diagram and thermo-physical properties. The results were good agreement with the experimental data and then showed that the model could accurately describe the change in the location of the freezing front and the distributions of temperature as well as ice fraction during a freezing process.

  7. A web-based rapid assessment tool for production publishing solutions

    Science.gov (United States)

    Sun, Tong

    2010-02-01

    Solution assessment is a critical first-step in understanding and measuring the business process efficiency enabled by an integrated solution package. However, assessing the effectiveness of any solution is usually a very expensive and timeconsuming task which involves lots of domain knowledge, collecting and understanding the specific customer operational context, defining validation scenarios and estimating the expected performance and operational cost. This paper presents an intelligent web-based tool that can rapidly assess any given solution package for production publishing workflows via a simulation engine and create a report for various estimated performance metrics (e.g. throughput, turnaround time, resource utilization) and operational cost. By integrating the digital publishing workflow ontology and an activity based costing model with a Petri-net based workflow simulation engine, this web-based tool allows users to quickly evaluate any potential digital publishing solutions side-by-side within their desired operational contexts, and provides a low-cost and rapid assessment for organizations before committing any purchase. This tool also benefits the solution providers to shorten the sales cycles, establishing a trustworthy customer relationship and supplement the professional assessment services with a proven quantitative simulation and estimation technology.

  8. Investigation of Mechanical Properties and Fracture Simulation of Solution-Treated AA 5754

    Science.gov (United States)

    Kumar, Pankaj; Singh, Akhilendra

    2017-10-01

    In this work, mechanical properties and fracture toughness of as-received and solution-treated aluminum alloy 5754 (AA 5754) are experimentally evaluated. Solution heat treatment of the alloy is performed at 530 °C for 2 h, and then, quenching is done in water. Yield strength, ultimate tensile strength, impact toughness, hardness, fatigue life, brittle fracture toughness (K_{Ic} ) and ductile fracture toughness (J_{Ic} ) are evaluated for as-received and solution-treated alloy. Extended finite element method has been used for the simulation of tensile and fracture behavior of material. Heaviside function and asymptotic crack tip enrichment functions are used for modelling of the crack in the geometry. Ramberg-Osgood material model coupled with fracture energy is used to simulate the crack propagation. Fracture surfaces obtained from various mechanical tests are characterized by scanning electron microscopy.

  9. Thermodynamic Models from Fluctuation Solution Theory Analysis of Molecular Simulations

    DEFF Research Database (Denmark)

    Christensen, Steen; Peters, Günther H.j.; Hansen, Flemming Yssing

    2007-01-01

    Fluctuation solution theory (FST) is employed to analyze results of molecular dynamics (MD) simulations of liquid mixtures. The objective is to generate parameters for macroscopic GE-models, here the modified Margules model. We present a strategy for choosing the number of parameters included...

  10. Development of virtual natural lighting solutions with a simplified view using lighting simulation

    NARCIS (Netherlands)

    Mangkuto, R.A.; Aries, M.B.C.; Loenen, van E.J.; Hensen, J.L.M.

    2013-01-01

    Computational building performance simulation can be employed to develop various future solutions. The development of Virtual Natural Lighting Solutions (VNLS), which are systems that artificially provide natural lighting and view comparable to those of real windows and skylights, is steered by

  11. The science and art of simulation I exploring, understanding, knowing

    CERN Document Server

    Kaminski, Andreas; Gehring, Petra

    2017-01-01

    The new book series “The Science and Art of Simulation” (SAS) addresses computer simulations as a scientific activity and engineering artistry (in the sense of a technē). The first volume is devoted to three topics: 1. The Art of Exploring Computer Simulations Philosophy began devoting attention to computer simulations at a relatively early stage. Since then, the unquestioned point of view has been that computer simulation is a new scientific method; the philosophy of simulation is therefore part of the philosophy of science. The first section of this volume discusses this implicit, unchallenged assumption by addressing, from different perspectives, the question of how to explore (and how not to explore) research on computer simulations. Scientists discuss what is still lacking or considered problematic, while philosophers draft new directions for research, and both examine the art of exploring computer simulations. 2. The Art of Understanding Computer Simulations The results of computer simulations are ...

  12. 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...

  13. Solution of partial differential equations by agent-based simulation

    International Nuclear Information System (INIS)

    Szilagyi, Miklos N

    2014-01-01

    The purpose of this short note is to demonstrate that partial differential equations can be quickly solved by agent-based simulation with high accuracy. There is no need for the solution of large systems of algebraic equations. This method is especially useful for quick determination of potential distributions and demonstration purposes in teaching electromagnetism. (letters and comments)

  14. Understanding nucleic acid structural changes by comparing wide-angle x-ray scattering (WAXS) experiments to molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Pabit, Suzette A.; Katz, Andrea M.; Pollack, Lois [School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853 (United States); Tolokh, Igor S. [Department of Computer Science, Virginia Tech, Blacksburg, Virginia 24061 (United States); Drozdetski, Aleksander [Department of Physics, Virginia Tech, Blacksburg, Virginia 24061 (United States); Baker, Nathan [Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Onufriev, Alexey V. [Department of Computer Science, Virginia Tech, Blacksburg, Virginia 24061 (United States); Department of Physics, Virginia Tech, Blacksburg, Virginia 24061 (United States)

    2016-05-28

    Wide-angle x-ray scattering (WAXS) is emerging as a powerful tool for increasing the resolution of solution structure measurements of biomolecules. Compared to its better known complement, small angle x-ray scattering (SAXS), WAXS targets higher scattering angles and can enhance structural studies of molecules by accessing finer details of solution structures. Although the extension from SAXS to WAXS is easy to implement experimentally, the computational tools required to fully harness the power of WAXS are still under development. Currently, WAXS is employed to study structural changes and ligand binding in proteins; however, the methods are not as fully developed for nucleic acids. Here, we show how WAXS can qualitatively characterize nucleic acid structures as well as the small but significant structural changes driven by the addition of multivalent ions. We show the potential of WAXS to test all-atom molecular dynamics (MD) simulations and to provide insight into understanding how the trivalent ion cobalt(III) hexammine (CoHex) affects the structure of RNA and DNA helices. We find that MD simulations capture the RNA structural change that occurs due to addition of CoHex.

  15. Using computer simulations to facilitate conceptual understanding of electromagnetic induction

    Science.gov (United States)

    Lee, Yu-Fen

    This study investigated the use of computer simulations to facilitate conceptual understanding in physics. The use of computer simulations in the present study was grounded in a conceptual framework drawn from findings related to the use of computer simulations in physics education. To achieve the goal of effective utilization of computers for physics education, I first reviewed studies pertaining to computer simulations in physics education categorized by three different learning frameworks and studies comparing the effects of different simulation environments. My intent was to identify the learning context and factors for successful use of computer simulations in past studies and to learn from the studies which did not obtain a significant result. Based on the analysis of reviewed literature, I proposed effective approaches to integrate computer simulations in physics education. These approaches are consistent with well established education principles such as those suggested by How People Learn (Bransford, Brown, Cocking, Donovan, & Pellegrino, 2000). The research based approaches to integrated computer simulations in physics education form a learning framework called Concept Learning with Computer Simulations (CLCS) in the current study. The second component of this study was to examine the CLCS learning framework empirically. The participants were recruited from a public high school in Beijing, China. All participating students were randomly assigned to two groups, the experimental (CLCS) group and the control (TRAD) group. Research based computer simulations developed by the physics education research group at University of Colorado at Boulder were used to tackle common conceptual difficulties in learning electromagnetic induction. While interacting with computer simulations, CLCS students were asked to answer reflective questions designed to stimulate qualitative reasoning and explanation. After receiving model reasoning online, students were asked to submit

  16. 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.

  17. 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

  18. The effect of biomolecules on the behaviour of CoCrMo alloy in various simulated physiological solutions

    International Nuclear Information System (INIS)

    Milošev, Ingrid

    2012-01-01

    Highlights: ► The behaviour of CoCrMo alloy is investigated in four simulated physiological solutions. ► The effect of synovial fluid significantly differs from the effect of organic components hitherto studied. ► In the presence of organic components carbon and nitrogen containing species are formed. ► Composition, structure and thickness of surface layers were determined by XPS. - Abstract: CoCrMo orthopaedic alloy was oxidized potentiostatically in various simulated physiological solutions in order to reveal differences in the composition, thickness and structure of the surface layers formed as a function of solution composition. X-ray photoelectron spectroscopy, combined with angle-resolved measurements and depth profiling, was used for the purpose. The following simulated physiological solutions were used: (1) 0.9% NaCl, (2) simulated Hanks physiological solution containing various inorganic salts, (3) simulated Hanks physiological solution containing an aliquot of synovial fluid retrieved at a primary operation, and (4) minimum essential medium containing various inorganic salts, amino acids and vitamins. No significant differences between alloy treated in these solutions were observed after oxidation in the passive region; the oxide films are a few nanometres thick and, except in NaCl solution, contain a small amount of calcium phosphate. After oxidation at a potential in the transpassive range, however, the oxide thickness increases considerably due to incorporation of cobalt and molybdenum oxides. Further, the concentration of calcium phosphate increases. The layers formed in minimum essential medium and Hanks solution containing synovial fluid comprise nitrogen and carbon containing species. The addition of synovial fluid significantly affects the behaviour in Hanks solution.

  19. Biocorrosion properties of antibacterial Ti-10Cu sintered alloy in several simulated biological solutions.

    Science.gov (United States)

    Liu, Cong; Zhang, Erlin

    2015-03-01

    Ti-10Cu sintered alloy has shown strong antibacterial properties against S. aureus and E. coli and good cell biocompatibility, which displays potential application in dental application. The corrosion behaviors of the alloy in five different simulated biological solutions have been investigated by electrochemical technology, surface observation, roughness measurement and immersion test. Five different simulated solutions were chosen to simulate oral condition, oral condition with F(-) ion, human body fluids with different pH values and blood system. It has been shown that Ti-10Cu alloy exhibits high corrosion rate in Saliva pH 3.5 solution and Saliva pH 6.8 + 0.2F solution but low corrosion rate in Hank's, Tyrode's and Saliva pH 6.8 solutions. The corrosion rate of Ti-10Cu alloy was in a order of Hank's, Tyrode's, Saliva pH 6.8, Saliva-pH 3.5 and Saliva pH 6.8 + 0.2F from slow to fast. All results indicated acid and F(-) containing conditions prompt the corrosion reaction of Ti-Cu alloy. It was suggested that the Cu ion release in the biological environments, especially in the acid and F(-) containing condition would lead to high antibacterial properties without any cell toxicity, displaying wide potential application of this alloy.

  20. Hardware Accelerated Simulated Radiography

    International Nuclear Information System (INIS)

    Laney, D; Callahan, S; Max, N; Silva, C; Langer, S; Frank, R

    2005-01-01

    We present the application of hardware accelerated volume rendering algorithms to the simulation of radiographs as an aid to scientists designing experiments, validating simulation codes, and understanding experimental data. The techniques presented take advantage of 32 bit floating point texture capabilities to obtain validated solutions to the radiative transport equation for X-rays. An unsorted hexahedron projection algorithm is presented for curvilinear hexahedra that produces simulated radiographs in the absorption-only regime. A sorted tetrahedral projection algorithm is presented that simulates radiographs of emissive materials. We apply the tetrahedral projection algorithm to the simulation of experimental diagnostics for inertial confinement fusion experiments on a laser at the University of Rochester. We show that the hardware accelerated solution is faster than the current technique used by scientists

  1. From single Debye-Hückel chains to polyelectrolyte solutions: Simulation results

    Science.gov (United States)

    Kremer, Kurt

    1996-03-01

    This lecture will present results from simulations of single weakly charged flexible chains, where the electrostatic part of the interaction is modeled by a Debye-Hückel potential,( with U. Micka, IFF, Forschungszentrum Jülich, 52425 Jülich, Germany) as well as simulations of polyelectrolyte solutions, where the counterions are explicitly taken into account( with M. J. Stevens, Sandia Nat. Lab., Albuquerque, NM 87185-1111) ( M. J. Stevens, K. Kremer, JCP 103), 1669 (1995). The first set of the simulations is meant to clear a recent contoversy on the dependency of the persistence length LP on the screening length Γ. While the analytic theories give Lp ~ Γ^x with either x=1 or x=2, the simulations find for all experimentally accessible chain lengths a varying exponent, which is significantly smaller than 1. This causes serious doubts on the applicability of this model for weakly charged polyelectrolytes in general. The second part deals with strongly charged flexible polyelectrolytes in salt free solution. These simulations are performed for multichain systems. The full Coulomb interactions of the monomers and counterions are treated explicitly. Experimental measurements of the osmotic pressure and the structure factor are reproduced and extended. The simulations reveal a new picture of the chain structure based on calculations of the structure factor, persistence length, end-to-end distance, etc. Even at very low density, the chains show significant bending. Furthermore, the chains contract significantly before they start to overlap. We also show that counterion condensation dramatically alters the chain structure, even for a good solvent backbone.

  2. Aggregation in concentrated protein solutions: Insights from rheology, neutron scattering and molecular simulations

    Science.gov (United States)

    Castellanos, Maria Monica

    Aggregation of therapeutic proteins is currently one of the major challenges in the bio-pharmaceutical industry, because aggregates could induce immunogenic responses and compromise the quality of the product. Current scientific efforts, both in industry and academia, are focused on developing rational approaches to screen different drug candidates and predict their stability under different conditions. Moreover, aggregation is promoted in highly concentrated protein solutions, which are typically required for subcutaneous injection. In order to gain further understanding about the mechanisms that lead to aggregation, an approach that combined rheology, neutron scattering, and molecular simulations was undertaken. Two model systems were studied in this work: Bovine Serum Albumin in surfactant-free Phosphate Buffered Saline at pH = 7.4 at concentrations from 11 mg/mL up to ˜519 mg/mL, and a monoclonal antibody in 20 mM Histidine/Histidine Hydrochloride at pH = 6.0 with 60 mg/mL trehalose and 0.2 mg/mL polysorbate-80 at concentrations from 53 mg/mL up to ˜220 mg/mL. The antibody used here has three mutations in the CH2 domain, which result in lower stability upon incubation at 40 °C with respect to the wild-type protein, based on size-exclusion chromatography assays. This temperature is below 49 °C, where unfolding of the least stable, CH2 domain occurs, according to differential scanning calorimetry. This dissertation focuses on identifying the role of aggregation on the viscosity of protein solutions. The protein solutions of this work show an increase in the low shear viscosity in the absence of surfactants, because proteins adsorb at the air/water interface forming a viscoelastic film that affects the measured rheology. Stable surfactant-laden protein solutions behave as simple Newtonian fluids. However, the surfactant-laden antibody solution also shows an increase in the low shear viscosity from bulk aggregation, after prolonged incubation at 40 °C. Small

  3. Development of Multi-physics (Multiphase CFD + MCNP) simulation for generic solution vessel power calculation

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seung Jun [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Buechler, Cynthia Eileen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-07-17

    The current study aims to predict the steady state power of a generic solution vessel and to develop a corresponding heat transfer coefficient correlation for a Moly99 production facility by conducting a fully coupled multi-physics simulation. A prediction of steady state power for the current application is inherently interconnected between thermal hydraulic characteristics (i.e. Multiphase computational fluid dynamics solved by ANSYS-Fluent 17.2) and the corresponding neutronic behavior (i.e. particle transport solved by MCNP6.2) in the solution vessel. Thus, the development of a coupling methodology is vital to understand the system behavior at a variety of system design and postulated operating scenarios. In this study, we report on the k-effective (keff) calculation for the baseline solution vessel configuration with a selected solution concentration using MCNP K-code modeling. The associated correlation of thermal properties (e.g. density, viscosity, thermal conductivity, specific heat) at the selected solution concentration are developed based on existing experimental measurements in the open literature. The numerical coupling methodology between multiphase CFD and MCNP is successfully demonstrated, and the detailed coupling procedure is documented. In addition, improved coupling methods capturing realistic physics in the solution vessel thermal-neutronic dynamics are proposed and tested further (i.e. dynamic height adjustment, mull-cell approach). As a key outcome of the current study, a multi-physics coupling methodology between MCFD and MCNP is demonstrated and tested for four different operating conditions. Those different operating conditions are determined based on the neutron source strength at a fixed geometry condition. The steady state powers for the generic solution vessel at various operating conditions are reported, and a generalized correlation of the heat transfer coefficient for the current application is discussed. The assessment of multi

  4. Caffeine and sugars interact in aqueous solutions: a simulation and NMR study.

    Science.gov (United States)

    Tavagnacco, Letizia; Engström, Olof; Schnupf, Udo; Saboungi, Marie-Louise; Himmel, Michael; Widmalm, Göran; Cesàro, Attilio; Brady, John W

    2012-09-27

    Molecular dynamics simulations were carried out on several systems of caffeine interacting with simple sugars. These included a single caffeine molecule in a 3 m solution of α-D-glucopyranose, at a caffeine concentration of 0.083 m, a single caffeine in a 3 m solution of β-D-glucopyranose, and a single caffeine molecule in a 1.08 m solution of sucrose (table sugar). Parallel nuclear magnetic resonance titration experiments were carried out on the same solutions under similar conditions. Consistent with previous thermodynamic experiments, the sugars were found to have an affinity for the caffeine molecules in both the simulations and experiments, and the binding in these complexes occurs by face-to-face stacking of the hydrophobic triad of protons of the pyranose rings against the caffeine face, rather than by hydrogen bonding. For the disaccharide, the binding occurs via stacking of the glucose ring against the caffeine, with a lesser affinity for the fructose observed. These findings are consistent with the association being driven by hydrophobic hydration and are similar to the previously observed binding of glucose rings to various other planar molecules, including indole, serotonin, and phenol.

  5. Simulation-Based Performance Assessment: An Innovative Approach to Exploring Understanding of Physical Science Concepts

    Science.gov (United States)

    Gale, Jessica; Wind, Stefanie; Koval, Jayma; Dagosta, Joseph; Ryan, Mike; Usselman, Marion

    2016-01-01

    This paper illustrates the use of simulation-based performance assessment (PA) methodology in a recent study of eighth-grade students' understanding of physical science concepts. A set of four simulation-based PA tasks were iteratively developed to assess student understanding of an array of physical science concepts, including net force,…

  6. Pore solution chemistry of simulated low-level liquid waste incorporated in cement grouts

    International Nuclear Information System (INIS)

    Kruger, A.A.

    1995-12-01

    Expressed pore solutions from simulated low level liquid waste cement grouts cured at room temperature, 50 degree C and 90 degree C for various duration were analyzed by standard chemical methods and ion chromatography. The solid portions of the grouts were formulated with portland cement, fly ash, slag, and attapulgite clay in the ratios of 3:3:3:1. Two different solutions simulating off-gas condensates expected from vitrification of Hanford low level tank wastes were made. One is highly alkaline and contains the species Na + , P0 4 3- , N0 2 - , NO 3 - and OH - . The other is carbonated and contains the species, Na + , PO 4 3- , NO 2 - , NO 3 - , and CO 3 2- . In both cases phosphate rapidly disappeared from the pore solution, leaving behind sodium in the form of hydroxide. The carbonates were also removed from the pore solution to form calcium carbonate and possibly calcium monocarboaluminate. These reactions resulted in the increase of hydroxide ion concentration in the early period. Subsequently there was a significant reduction OH - and Na + ion concentrations. In contrast high concentration of N0 2 - and N0 3 - were retained in the pore solution indefinitely

  7. Potentiometric determination of uranium in simulated Purex Process solutions by acidiometry

    International Nuclear Information System (INIS)

    Cohen, V.H.; Matsuda, H.T.; Araujo, B.F. de; Araujo, J.A. de

    1983-01-01

    A potentiometric methods for sequential free acidity and uranium determination in simulated Purex Process solutions is described. An oxalate solution or a mixture of fluoride-oxalate pellets were used as complexing agent for free titration. Following this first equivalent point, uranium is determined-by indirect titration of H + liberated in the peruanate reaction. Some elements present in the standard fuel elements with a burn-up of 33.000 Mwd/t, neutron flux of 3,2 x 10 13 n.cm -2 .s -1 and cooling time of two years were considered as interfering elements in uranium analyses. As a substitute of Pu-IV, Th(NO 3 ) 4 solution was used. The method can be applied to aqueous and organic (TBP/diluent) solutions with 2% precision and 2% accuracy. (Autor) [pt

  8. Potentiometric determination of uranium in simulated Purex Process solutions by acidiometry

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, V H; Matsuda, H T; Araujo, B.F. de; Araujo, J.A. de

    1984-01-01

    A potentiometric methods for sequential free acidity and uranium determination in simulated Purex Process solutions is described. An oxalate solution or a mixture of fluoride-oxalate pellets were used as complexing agent for free titration. Following this first equivalent point, uranium is determined-by indirect titration of H/sup +/ liberated in the peruanate reaction. Some elements present in the standard fuel elements with a burn-up of 33.000 Mwd/t, neutron flux of 3,2 x 10/sup 13/n.cm/sup -2/.s/sup -1/ and cooling time of two years were considered as interfering elements in uranium analyses. As a substitute of Pu-IV, Th(NO/sub 3/)/sub 4/ solution was used. The method can be applied to aqueous and organic (TBP/diluent) solutions with 2% precision and 2% accuracy. (Autor).

  9. Correction of MHS Viscosimetric Constants upon Numerical Simulation of Temperature Induced Degradation Kinetic of Chitosan Solutions

    Directory of Open Access Journals (Sweden)

    Vincenzo Maria De Benedictis

    2016-05-01

    Full Text Available The Mark–Houwink–Sakurada (MHS equation allows for estimation of rheological properties, if the molecular weight is known along with good understanding of the polymer conformation. The intrinsic viscosity of a polymer solution is related to the polymer molecular weight according to the MHS equation, where the value of the constants is related to the specific solvent and its concentration. However, MHS constants do not account for other characteristics of the polymeric solutions, i.e., Deacetilation Degree (DD when the solute is chitosan. In this paper, the degradation of chitosan in different acidic environments by thermal treatment is addressed. In particular, two different solutions are investigated (used as solvent acetic or hydrochloric acid with different concentrations used for the preparation of chitosan solutions. The samples were treated at different temperatures (4, 30, and 80 °C and time points (3, 6 and 24 h. Rheological, Gel Permeation Chromatography (GPC, Fourier Transform Infrared Spectroscopy (FT-IR, Differential Scanning Calorimetry (DSC and Thermal Gravimetric Analyses (TGA were performed in order to assess the degradation rate of the polymer backbones. Measured values of molecular weight have been integrated in the simulation of the batch degradation of chitosan solutions for evaluating MHS coefficients to be compared with their corresponding experimental values. Evaluating the relationship between the different parameters used in the preparation of chitosan solutions (e.g., temperature, time, acid type and concentration, and their contribution to the degradation of chitosan backbone, it is important to have a mathematical frame that could account for phenomena involved in polymer degradation that go beyond the solvent-solute combination. Therefore, the goal of the present work is to propose an integration of MHS coefficients for chitosan solutions that contemplate a deacetylation degree for chitosan systems or a more

  10. Exploration of DGVM Parameter Solution Space Using Simulated Annealing: Implications for Forecast Uncertainties

    Science.gov (United States)

    Wells, J. R.; Kim, J. B.

    2011-12-01

    Parameters in dynamic global vegetation models (DGVMs) are thought to be weakly constrained and can be a significant source of errors and uncertainties. DGVMs use between 5 and 26 plant functional types (PFTs) to represent the average plant life form in each simulated plot, and each PFT typically has a dozen or more parameters that define the way it uses resource and responds to the simulated growing environment. Sensitivity analysis explores how varying parameters affects the output, but does not do a full exploration of the parameter solution space. The solution space for DGVM parameter values are thought to be complex and non-linear; and multiple sets of acceptable parameters may exist. In published studies, PFT parameters are estimated from published literature, and often a parameter value is estimated from a single published value. Further, the parameters are "tuned" using somewhat arbitrary, "trial-and-error" methods. BIOMAP is a new DGVM created by fusing MAPSS biogeography model with Biome-BGC. It represents the vegetation of North America using 26 PFTs. We are using simulated annealing, a global search method, to systematically and objectively explore the solution space for the BIOMAP PFTs and system parameters important for plant water use. We defined the boundaries of the solution space by obtaining maximum and minimum values from published literature, and where those were not available, using +/-20% of current values. We used stratified random sampling to select a set of grid cells representing the vegetation of the conterminous USA. Simulated annealing algorithm is applied to the parameters for spin-up and a transient run during the historical period 1961-1990. A set of parameter values is considered acceptable if the associated simulation run produces a modern potential vegetation distribution map that is as accurate as one produced by trial-and-error calibration. We expect to confirm that the solution space is non-linear and complex, and that

  11. Hardware-Accelerated Simulated Radiography

    International Nuclear Information System (INIS)

    Laney, D; Callahan, S; Max, N; Silva, C; Langer, S.; Frank, R

    2005-01-01

    We present the application of hardware accelerated volume rendering algorithms to the simulation of radiographs as an aid to scientists designing experiments, validating simulation codes, and understanding experimental data. The techniques presented take advantage of 32-bit floating point texture capabilities to obtain solutions to the radiative transport equation for X-rays. The hardware accelerated solutions are accurate enough to enable scientists to explore the experimental design space with greater efficiency than the methods currently in use. An unsorted hexahedron projection algorithm is presented for curvilinear hexahedral meshes that produces simulated radiographs in the absorption-only regime. A sorted tetrahedral projection algorithm is presented that simulates radiographs of emissive materials. We apply the tetrahedral projection algorithm to the simulation of experimental diagnostics for inertial confinement fusion experiments on a laser at the University of Rochester

  12. An Accelerating Solution for N-Body MOND Simulation with FPGA-SoC

    Directory of Open Access Journals (Sweden)

    Bo Peng

    2016-01-01

    Full Text Available As a modified-gravity proposal to handle the dark matter problem on galactic scales, Modified Newtonian Dynamics (MOND has shown a great success. However, the N-body MOND simulation is quite challenged by its computation complexity, which appeals to acceleration of the simulation calculation. In this paper, we present a highly integrated accelerating solution for N-body MOND simulations. By using the FPGA-SoC, which integrates both FPGA and SoC (system on chip in one chip, our solution exhibits potentials for better performance, higher integration, and lower power consumption. To handle the calculation bottleneck of potential summation, on one hand, we develop a strategy to simplify the pipeline, in which the square calculation task is conducted by the DSP48E1 of Xilinx 7 series FPGAs, so as to reduce the logic resource utilization of each pipeline; on the other hand, advantages of particle-mesh scheme are taken to overcome the bottleneck on bandwidth. Our experiment results show that 2 more pipelines can be integrated in Zynq-7020 FPGA-SoC with the simplified pipeline, and the bandwidth requirement is reduced significantly. Furthermore, our accelerating solution has a full range of advantages over different processors. Compared with GPU, our work is about 10 times better in performance per watt and 50% better in performance per cost.

  13. Finding Solutions to Different Problems Simultaneously in a Multi-molecule Simulated Reactor

    Directory of Open Access Journals (Sweden)

    Jaderick P. Pabico

    2014-12-01

    Full Text Available – In recent years, the chemical metaphor has emerged as a computational paradigm based on the observation of different researchers that the chemical systems of living organisms possess inherent computational properties. In this metaphor, artificial molecules are considered as data or solutions, while the interactions among molecules are defined by an algorithm. In recent studies, the chemical metaphor was used as a distributed stochastic algorithm that simulates an abstract reactor to solve the traveling salesperson problem (TSP. Here, the artificial molecules represent Hamiltonian cycles, while the reactor is governed by reactions that can re-order Hamiltonian cycles. In this paper, a multi-molecule reactor (MMR-n that simulates chemical catalysis is introduced. The MMR-n solves in parallel three NP-hard computational problems namely, the optimization of the genetic parameters of a plant growth simulation model, the solution to large instances of symmetric and asymmetric TSP, and the static aircraft landing scheduling problems (ALSP. The MMR-n was shown as a computational metaphor capable of optimizing the cultivar coefficients of CERES-Rice model, and at the same time, able to find solutions to TSP and ALSP. The MMR-n as a computational paradigm has a better computational wall clock time compared to when these three problems are solved individually by a single-molecule reactor (MMR-1.

  14. Simulation of transportation of low enriched uranium solutions

    International Nuclear Information System (INIS)

    Hope, E.P.; Ades, M.J.

    1996-01-01

    A simulation of the transportation by truck of low enriched uranium solutions has been completed for NEPA purposes at the Savannah River Site. The analysis involves three distinct source terms, and establishes the radiological risks of shipment to three possible destinations. Additionally, loading accidents were analyzed to determine the radiological consequences of mishaps during handling and delivery. Source terms were developed from laboratory measurements of chemical samples from low enriched uranium feed materials being stored at SRS facilities, and from manufacturer data on transport containers. The transportation simulations were accomplished over the INTERNET using the DOE TRANSNET system at Sandia National Laboratory. The HIGHWAY 3.3 code was used to analyze routing scenarios, and the RADTRAN 4 code was used to analyze incident free and accident risks of transporting radiological materials. Loading accidents were assessed using the Savannah River Site AXAIR89Q and RELEASE 2 codes

  15. Solid solution hardening in face centered binary alloys: Gliding statistics of a dislocation in random solid solution by atomistic simulation

    International Nuclear Information System (INIS)

    Patinet, S.

    2009-12-01

    The glide of edge and screw dislocation in solid solution is modeled through atomistic simulations in two model alloys of Ni(Al) and Al(Mg) described within the embedded atom method. Our approach is based on the study of the elementary interaction between dislocations and solutes to derive solid solution hardening of face centered cubic binary alloys. We identify the physical origins of the intensity and range of the interaction between a dislocation and a solute atom. The thermally activated crossing of a solute atom by a dislocation is studied at the atomistic scale. We show that hardening of edge and screw segments are similar. We develop a line tension model that reproduces quantitatively the atomistic calculations of the flow stress. We identify the universality class to which the dislocation depinning transition in solid solution belongs. (author)

  16. Thorium determination by X-ray Fluorescence Spectrometry in simulated thorex process solutions

    International Nuclear Information System (INIS)

    Yamaura, M.; Matsuda, H.T.

    1989-01-01

    The X-ray fluorescence method for thorium determination in aqueous and organic (TBP-n-dodecane) solutions is described. The thin film-technique for sample preparation and a suitable internal standard have been used. Some parameters as analytical line, internal standard, filter paper, paper geometry, sample volume and measurement conditions were studied. Uranium, fission products, corrosion products and thorex reagent components were studied as interfering elements in the thorium analysis, as well as the matrix effect by using the thorex process simulated solutions the method to thorium determination in irradiated thorium solutions was applied. (M.J.C.) [pt

  17. VS2DRTI: Simulating Heat and Reactive Solute Transport in Variably Saturated Porous Media.

    Science.gov (United States)

    Healy, Richard W; Haile, Sosina S; Parkhurst, David L; Charlton, Scott R

    2018-01-29

    Variably saturated groundwater flow, heat transport, and solute transport are important processes in environmental phenomena, such as the natural evolution of water chemistry of aquifers and streams, the storage of radioactive waste in a geologic repository, the contamination of water resources from acid-rock drainage, and the geologic sequestration of carbon dioxide. Up to now, our ability to simulate these processes simultaneously with fully coupled reactive transport models has been limited to complex and often difficult-to-use models. To address the need for a simple and easy-to-use model, the VS2DRTI software package has been developed for simulating water flow, heat transport, and reactive solute transport through variably saturated porous media. The underlying numerical model, VS2DRT, was created by coupling the flow and transport capabilities of the VS2DT and VS2DH models with the equilibrium and kinetic reaction capabilities of PhreeqcRM. Flow capabilities include two-dimensional, constant-density, variably saturated flow; transport capabilities include both heat and multicomponent solute transport; and the reaction capabilities are a complete implementation of geochemical reactions of PHREEQC. The graphical user interface includes a preprocessor for building simulations and a postprocessor for visual display of simulation results. To demonstrate the simulation of multiple processes, the model is applied to a hypothetical example of injection of heated waste water to an aquifer with temperature-dependent cation exchange. VS2DRTI is freely available public domain software. © 2018, National Ground Water Association.

  18. Comparison of different soil water extraction systems for the prognoses of solute transport at the field scale using numerical simulations, field and lysimeter experiments

    Energy Technology Data Exchange (ETDEWEB)

    Weihermueller, L

    2005-07-01

    To date, the understanding of processes, factors, and interactions that influence the amount of extracted water and the solute composition sampled with suction cups is limited. But this information is required for process description of solute transport in natural soils. Improved system understanding can lead to a low cost and easy to install water sampling system which can help to predict solute transport in natural soils for the benefit of environmental protection. The main objectives of this work were to perform numerical simulations with different boundary conditions and to implement the findings in the interpretation of the lysimeter and field experiments. In a first part of this thesis, theoretical considerations on the processes affecting the spatial influence of a suction cup in soil and changes in solute transport initiated by the suction cups are presented, including testing and validation of available model and experimental approaches. In the second part, a detailed experimental study was conducted to obtain data for the comparison of the different soil water sampling systems. Finally, the numerical experiments of the suction cup influence were used for the interpretation of the experimental data. The main goals are summarized as follows: - Characterization of the suction cup activity domain (SCAD), suction cup extraction domain (SCED) and suction cup sampling area (SCSA) of active suction cups (definitions are given in Chapter 6). - Determination of the boundary conditions and soil properties [e.g. infiltration, applied suction, duration of water extraction, soil hydraulic properties and soil heterogeneity] affecting the activity domain, extraction domain and sampling area of a suction cup. - Identification of processes that change the travel time and travel time variance of solutes extracted by suction cups. - Validation of the numerically derived data with analytical and experimental data from literature. - Comparison of the experimental data obtained

  19. Understanding bulk behavior of particulate materials from particle scale simulations

    Science.gov (United States)

    Deng, Xiaoliang

    Particulate materials play an increasingly significant role in various industries, such as pharmaceutical manufacturing, food, mining, and civil engineering. The objective of this research is to better understand bulk behaviors of particulate materials from particle scale simulations. Packing properties of assembly of particles are investigated first, focusing on the effects of particle size, surface energy, and aspect ratio on the coordination number, porosity, and packing structures. The simulation results show that particle sizes, surface energy, and aspect ratio all influence the porosity of packing to various degrees. The heterogeneous force networks within particle assembly under external compressive loading are investigated as well. The results show that coarse-coarse contacts dominate the strong network and coarse-fine contacts dominate the total network. Next, DEM models are developed to simulate the particle dynamics inside a conical screen mill (comil) and magnetically assisted impaction mixer (MAIM), both are important particle processing devices. For comil, the mean residence time (MRT), spatial distribution of particles, along with the collision dynamics between particles as well as particle and vessel geometries are examined as a function of the various operating parameters such as impeller speed, screen hole size, open area, and feed rate. The simulation results can help better understand dry coating experimental results using comil. For MAIM system, the magnetic force is incorporated into the contact model, allowing to describe the interactions between magnets. The simulation results reveal the connections between homogeneity of mixture and particle scale variables such as size of magnets and surface energy of non-magnets. In particular, at the fixed mass ratio of magnets to non-magnets and surface energy the smaller magnets lead to better homogeneity of mixing, which is in good agreement with previously published experimental results. Last but not

  20. Thorium determination by x-ray fluorescence spectrometry in simulated thorex process solutions

    International Nuclear Information System (INIS)

    Yamaura, M.; Matsuda, H.T.

    1991-11-01

    The X-ray fluorescence method for thorium determination in aqueous and organic (TBP/n-dodecane) solutions is described. The thin film technique for sample preparation and a suitable internal standard had been used. The best conditions for Thorium determination had been established studying some parameters as analytical line, internal standard, filter paper, paper geometry, sample volume and measurement conditions. With the established conditions, thorium was concentration range of to 200 g Th/L and in organic solutions (2-63g Th/L) with 1,5% of precision. The accuracy of the proposed method was 3% in aqueous and organic phases. The detection limit was 1,2μg thorium for aqueous solutions and 1,4μg for organic solutions. Uranium, fission products, corrosion products and Thorex reagent components were studied as interfering elements in the thorium analysis. The matrix effect was also studied using the Thorex process simulated solutions. Finally, the method was applied to thorium determination in irradiated thorium solutions with satisfactory results. (author)

  1. Understanding Quantum Tunneling through Quantum Monte Carlo Simulations.

    Science.gov (United States)

    Isakov, Sergei V; Mazzola, Guglielmo; Smelyanskiy, Vadim N; Jiang, Zhang; Boixo, Sergio; Neven, Hartmut; Troyer, Matthias

    2016-10-28

    The tunneling between the two ground states of an Ising ferromagnet is a typical example of many-body tunneling processes between two local minima, as they occur during quantum annealing. Performing quantum Monte Carlo (QMC) simulations we find that the QMC tunneling rate displays the same scaling with system size, as the rate of incoherent tunneling. The scaling in both cases is O(Δ^{2}), where Δ is the tunneling splitting (or equivalently the minimum spectral gap). An important consequence is that QMC simulations can be used to predict the performance of a quantum annealer for tunneling through a barrier. Furthermore, by using open instead of periodic boundary conditions in imaginary time, equivalent to a projector QMC algorithm, we obtain a quadratic speedup for QMC simulations, and achieve linear scaling in Δ. We provide a physical understanding of these results and their range of applicability based on an instanton picture.

  2. Understanding quantum tunneling using diffusion Monte Carlo simulations

    Science.gov (United States)

    Inack, E. M.; Giudici, G.; Parolini, T.; Santoro, G.; Pilati, S.

    2018-03-01

    In simple ferromagnetic quantum Ising models characterized by an effective double-well energy landscape the characteristic tunneling time of path-integral Monte Carlo (PIMC) simulations has been shown to scale as the incoherent quantum-tunneling time, i.e., as 1 /Δ2 , where Δ is the tunneling gap. Since incoherent quantum tunneling is employed by quantum annealers (QAs) to solve optimization problems, this result suggests that there is no quantum advantage in using QAs with respect to quantum Monte Carlo (QMC) simulations. A counterexample is the recently introduced shamrock model (Andriyash and Amin, arXiv:1703.09277), where topological obstructions cause an exponential slowdown of the PIMC tunneling dynamics with respect to incoherent quantum tunneling, leaving open the possibility for potential quantum speedup, even for stoquastic models. In this work we investigate the tunneling time of projective QMC simulations based on the diffusion Monte Carlo (DMC) algorithm without guiding functions, showing that it scales as 1 /Δ , i.e., even more favorably than the incoherent quantum-tunneling time, both in a simple ferromagnetic system and in the more challenging shamrock model. However, a careful comparison between the DMC ground-state energies and the exact solution available for the transverse-field Ising chain indicates an exponential scaling of the computational cost required to keep a fixed relative error as the system size increases.

  3. Global solutions through simulation for better decommissioning

    International Nuclear Information System (INIS)

    Scoto Di Suoccio, Ines; Testard, Vincent

    2016-01-01

    Decommissioning is a new activity in sense that it only exists a limited experience. Moreover, each facility is different due to their own history and there is no rule about choosing a decommissioning strategy. There are three major decommissioning strategies. First, 'immediate dismantling', which means the action of decommissioning begins immediately after the transfer of waste and nuclear material. Second, 'deferred dismantling strategy', which means that the facility is maintained into a containment zone from thirty to one hundred years before being decommissioned. Finally, 'entombment', means the facility is placed into a reinforced containment until the radionuclides decay and reach a level allowing the site release. When a strategy is decided many factors have to be taken into account. Into a major project such as a reactor decommissioning, there are many smaller projects. The decommissioning strategy can be different among these smaller projects. For some reasons, some entry data are not perfectly known. For example, dosimetric activity has not been updated through time or after specific events. Indeed, because of uncertainties and/or hypothesis existing around projects and their high level of interdependency, global solutions are a good way to choose the best decommissioning strategy. Actually, each entry data has consequences on output results whether it is on costs, cumulated dose, waste or delays. These output data are interdependent and cannot be taken apart from each other. Whether the dose, delays or waste management, all have impact on costs. To obtain an optimal scenario into a special environment, it is necessary to deal with all these items together. This global solution can be implemented thanks to simulation in dedicated software which helps to define the global strategy, to optimize the scenario, and to prevent contingencies. As a complete scenario simulation can be done quickly and efficiently, many strategies can

  4. The corrosion resistance of Nitinol alloy in simulated physiological solutions

    International Nuclear Information System (INIS)

    Milošev, Ingrid; Kapun, Barbara

    2012-01-01

    The corrosion behaviour of Nitinol alloy containing nearly equi-atomic composition of nickel and titanium and its constituent metals (nickel and titanium) was investigated in simulated Hanks physiological solution (pH value 7.5) and pH modified simulated Hanks physiological solution (pH values 4.5 and 6.5) and by electrochemical method of anodic potentiodynamic polarization at 37 °C. In this chloride-rich medium the corrosion stability of Nitinol is limited by the susceptibility to localized corrosion and is in that sense more similar to nickel than to titanium. The corrosion stability of Nitinol is strongly dependent on the surface preparation—grinding, polishing or chemical etching. Whereas a ground surface is not resistant to localized corrosion, polished and chemically etched surfaces are resistant to this type of corrosion attack. The reasons for this behaviour were investigated through metallurgical, topographical and chemical properties of the surface as a function of surface preparation. For that purpose, scanning electron microscopy combined with chemical analysis, confocal microscopy and X-ray photoelectron spectroscopy were used. The surface roughness decreased in the following order: chemically etched > ground > polished surface. Besides differences in topography, distinct differences in the chemical composition of the outermost surface are observed. Ground, rough surfaces comprised mainly titanium oxides and small amounts of nickel metal. Chemically etched and, especially, polished surfaces are composed of a mixture of titanium, nickel and titanium oxides, as studied by angle resolved X-ray photoelectron spectroscopy. These results emphasize the importance of detailed investigation of the metal surface since small differences in surface preparation may induce large differences in corrosion stability of material when exposed to corrosive environments. - Highlights: ► The corrosion resistance of Nitinol is dependent on the surface preparation.

  5. Parallel shooting methods for finding steady state solutions to engine simulation models

    DEFF Research Database (Denmark)

    Andersen, Stig Kildegård; Thomsen, Per Grove; Carlsen, Henrik

    2007-01-01

    Parallel single- and multiple shooting methods were tested for finding periodic steady state solutions to a Stirling engine model. The model was used to illustrate features of the methods and possibilities for optimisations. Performance was measured using simulation of an experimental data set...

  6. Effect of soil compositions on the electrochemical corrosion behavior of carbon steel in simulated soil solution

    Energy Technology Data Exchange (ETDEWEB)

    Liu, T.M. [College of Materials Science and Engineering, Chongqing University (China); Luo, S.X. [Department of Chemistry, Zunyi Normal College, Zunyi (China); Sun, C. [State Key Laboratory for Corrosion and Protection, Institute of Metal Research, Chinese Academy of Sciences, Shenyang (China); Wu, Y.H.

    2010-04-15

    In this study, effect of cations, Ca{sup 2+}, Mg{sup 2+}, K{sup +}, and anions, SO{sub 4}{sup 2-}, HCO{sub 3}{sup -}, NO{sub 3}{sup -} on electrochemical corrosion behavior of carbon steel in simulated soil solution was investigated through potentiodynamic polarization curves and electrochemical impedance spectroscopy. The results indicate that the Ca{sup 2+}and Mg{sup 2+} can decrease the corrosion current density of carbon steel in simulated soil solution, and K{sup +}, SO{sub 4}{sup 2-}, HCO{sub 3}{sup -}, and NO{sub 3}{sup -} can increase the corrosion density. All the above ions in the simulated soil solution can decrease its resistivity, but they have different effect on the charge transfer resistivity. This finding can be useful in evaluating the corrosivity of certain soil through chemical analysis, and provide data for construction engineers. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  7. Identifying user preferences for a digital educational solution for young seniors with diabetes

    NARCIS (Netherlands)

    van der Molen, P.; Maas, A.H.; Chen, W.; van Pul, C.; Cottaar, E.J.E.; van Riel, N.A.W.; Hilbers, P.A.J.; Haak, H.R.

    2017-01-01

    The Eindhoven Diabetes Education Simulator project was initiated to develop an educational solution that helps diabetes patients understand and learn more about their diabetes. This article describes the identification of user preferences for the development of such solutions. Young seniors (aged

  8. Identifying User Preferences for a Digital Educational Solution for Young Seniors With Diabetes

    NARCIS (Netherlands)

    van der Molen, Pieta; Maas, Anne H.; Chen, Wei; van Pul, Carola; Cottaar, Eduardus J. E.; van Riel, Natal A. W.; Hilbers, Peter A. J.; Haak, Harm R.

    2017-01-01

    The Eindhoven Diabetes Education Simulator project was initiated to develop an educational solution that helps diabetes patients understand and learn more about their diabetes. This article describes the identification of user preferences for the development of such solutions. Young seniors (aged

  9. Limit Theorems and Their Relation to Solute Transport in Simulated Fractured Media

    Science.gov (United States)

    Reeves, D. M.; Benson, D. A.; Meerschaert, M. M.

    2003-12-01

    Solute particles that travel through fracture networks are subject to wide velocity variations along a restricted set of directions. This may result in super-Fickian dispersion along a few primary scaling directions. The fractional advection-dispersion equation (FADE), a modification of the original advection-dispersion equation in which a fractional derivative replaces the integer-order dispersion term, has the ability to model rapid, non-Gaussian solute transport. The FADE assumes that solute particle motions converge to either α -stable or operator stable densities, which are modeled by spatial fractional derivatives. In multiple dimensions, the multi-fractional dispersion derivative dictates the order and weight of differentiation in all directions, which correspond to the statistics of large particle motions in all directions. This study numerically investigates the presence of super- Fickian solute transport through simulated two-dimensional fracture networks. An ensemble of networks is gen

  10. Numerical Simulation of the Freeze-Thaw Behavior of Mortar Containing Deicing Salt Solution.

    Science.gov (United States)

    Esmaeeli, Hadi S; Farnam, Yaghoob; Bentz, Dale P; Zavattieri, Pablo D; Weiss, Jason

    2017-02-01

    This paper presents a one-dimensional finite difference model that is developed to describe the freeze-thaw behavior of an air-entrained mortar containing deicing salt solution. A phenomenological model is used to predict the temperature and the heat flow for mortar specimens during cooling and heating. Phase transformations associated with the freezing/melting of water/ice or transition of the eutectic solution from liquid to solid are included in this phenomenological model. The lever rule is used to calculate the quantity of solution that undergoes the phase transformation, thereby simulating the energy released/absorbed during phase transformation. Undercooling and pore size effects are considered in the numerical model. To investigate the effect of pore size distribution, this distribution is considered using the Gibbs-Thomson equation in a saturated mortar specimen. For an air-entrained mortar, the impact of considering pore size (and curvature) on freezing was relatively insignificant; however the impact of pore size is much more significant during melting. The fluid inside pores smaller than 5 nm (i.e., gel pores) has a relatively small contribution in the macroscopic freeze-thaw behavior of mortar specimens within the temperature range used in this study (i.e., +24 °C to -35 °C), and can therefore be neglected for the macroscopic freeze-thaw simulations. A heat sink term is utilized to simulate the heat dissipation during phase transformations. Data from experiments performed using a low-temperature longitudinal guarded comparative calorimeter (LGCC) on mortar specimens fully saturated with various concentration NaCl solutions or partially saturated with water is compared to the numerical results and a promising agreement is generally obtained.

  11. Effects of Structural Transparency in System Dynamics Simulators on Performance and Understanding

    Directory of Open Access Journals (Sweden)

    Birgit Kopainsky

    2015-10-01

    Full Text Available Prior exploration is an instructional strategy that has improved performance and understanding in system-dynamics-based simulators, but only to a limited degree. This study investigates whether model transparency, that is, showing users the internal structure of models, can extend the prior exploration strategy and improve learning even more. In an experimental study, participants in a web-based simulation learned about and managed a small developing nation. All participants were provided the prior exploration strategy but only half received prior exploration embedded in a structure-behavior diagram intended to make the underlying model’s structure more transparent. Participants provided with the more transparent strategy demonstrated better understanding of the underlying model. Their performance, however, was the equivalent to those in the less transparent condition. Combined with previous studies, our results suggest that while prior exploration is a beneficial strategy for both performance and understanding, making the model structure transparent with structure-behavior diagrams is more limited in its effect.

  12. WATSFAR: numerical simulation of soil WATer and Solute fluxes using a FAst and Robust method

    Science.gov (United States)

    Crevoisier, David; Voltz, Marc

    2013-04-01

    To simulate the evolution of hydro- and agro-systems, numerous spatialised models are based on a multi-local approach and improvement of simulation accuracy by data-assimilation techniques are now used in many application field. The latest acquisition techniques provide a large amount of experimental data, which increase the efficiency of parameters estimation and inverse modelling approaches. In turn simulations are often run on large temporal and spatial domains which requires a large number of model runs. Eventually, despite the regular increase in computing capacities, the development of fast and robust methods describing the evolution of saturated-unsaturated soil water and solute fluxes is still a challenge. Ross (2003, Agron J; 95:1352-1361) proposed a method, solving 1D Richards' and convection-diffusion equation, that fulfil these characteristics. The method is based on a non iterative approach which reduces the numerical divergence risks and allows the use of coarser spatial and temporal discretisations, while assuring a satisfying accuracy of the results. Crevoisier et al. (2009, Adv Wat Res; 32:936-947) proposed some technical improvements and validated this method on a wider range of agro- pedo- climatic situations. In this poster, we present the simulation code WATSFAR which generalises the Ross method to other mathematical representations of soil water retention curve (i.e. standard and modified van Genuchten model) and includes a dual permeability context (preferential fluxes) for both water and solute transfers. The situations tested are those known to be the less favourable when using standard numerical methods: fine textured and extremely dry soils, intense rainfall and solute fluxes, soils near saturation, ... The results of WATSFAR have been compared with the standard finite element model Hydrus. The analysis of these comparisons highlights two main advantages for WATSFAR, i) robustness: even on fine textured soil or high water and solute

  13. Finite element simulation of moisture movement and solute transport in a large caisson

    International Nuclear Information System (INIS)

    Huyakorn, P.S.; Jones, B.G.; Parker, J.C.; Wadsworth, T.D.; White, H.O. Jr.

    1987-01-01

    The results of the solute transport experiments performed on compacted, crushed Bandelier Tuff in caisson B of the experimental cluster described by DePoorter (1981) are simulated. Both one- and three-dimensional simulations of solute transport have been performed using two selected finite element codes. Results of bromide and iodide tracer experiments conducted during near-steady flow conditions have been analyzed for pulse additions made on December 6, 1984, and followed over a period of up to 60 days. In addition, a pulse addition of nonconservative strontium tracer on September 28, 1984, during questionably steady flow conditions has been analyzed over a period of 240 days. One-dimensional finite element flow and transport simulations were carried out assuming the porous medium to be homogeneous and the injection source uniformly distributed. To evaluate effects of the nonuniform source distribution and also to investigate effects of inhomogeneous porous medium properties, three dimensional finite element analyses of transport were carried out. Implications of the three-dimensional effects for the design and analysis of future tracer studies are discussed

  14. The combined effect of food-simulating solutions, brushing and staining on color stability of composite resins

    Science.gov (United States)

    Silva, Tânia Mara Da; Sales, Ana Luísa Leme Simões; Pucci, Cesar Rogerio; Borges, Alessandra Bühler; Torres, Carlos Rocha Gomes

    2017-01-01

    Abstract Objective: This study evaluated the effect of food-simulating media associated with brushing and coffee staining on color stability of different composite resins. Materials and methods: Eighty specimens were prepared for each composite: Grandio SO (Voco), Amaris (Voco), Filtek Z350XT (3M/ESPE), Filtek P90 (3M/ESPE). They were divided into four groups according to food-simulating media for 7 days: artificial saliva (control), heptane, citric acid and ethanol. The composite surface was submitted to 10,950 brushing cycles (200 g load) in an automatic toothbrushing machine. The specimens were darkened with coffee solution at 37 °C for 24 h. After each treatment, color measurements were assessed by spectrophotometry, using CIE L*a*b* system. The overall color change (ΔE) was determined for each specimen at baseline (C1) and after the treatments (food-simulating media immersion/C2, brushing/C3 and dye solution/C4). Data were analyzed by two-way repeated measures ANOVA and Tukey’s tests (p composites (p = .001), time (p = .001) and chemical degradation (p = .002). The mean of ΔE for composites were: Z350XT (5.39)a, Amaris (3.89)b, Grandio (3.75)bc, P90 (3.36)c. According to food-simulating media: heptane (4.41)a, citric acid (4.24)a, ethanol (4.02)ab, artificial saliva (3.76)b. For the treatments: dye solution (4.53)a, brushing (4.26)a, after food-simulating media (3.52)b. Conclusions: The composite resin Filtek Z350XT showed significantly higher staining than all other composite resin tested. The immersion in heptane and citric acid produced the highest color alteration than other food-simulating media. The exposure of samples to brushing protocols and darkening in coffee solution resulted in significant color alteration of the composite resins. PMID:28642926

  15. Rippled shock front solutions for testing hydrodynamic stability simulations

    International Nuclear Information System (INIS)

    Munro, D.H.

    1989-01-01

    The response of a shock front to arbitrary small perturbations can be calculated analytically. Such rippled shock front solutions are useful for determining the accuracy of hydrodynamic simulation codes such as LASNEX [Comments Plasma Phys. Controlled Fusion 2, 51 (1977)], which are used to compute perturbation growth in inertial fusion targets. The LASNEX fractional errors are of order κ 2 L 2 , where κ is the transverse wavenumber of the perturbation, and L is the largest zone dimension. Numerical errors are about 25% for a calculation using 26 zones per transverse wavelength

  16. Non-dissipative kinetic simulation and analytical solution of three-mode equations of ion temperature gradient instability

    International Nuclear Information System (INIS)

    Watanabe, T.-H.; Sugama, H.; Sato, T.

    1999-12-01

    A non-dissipative drift kinetic simulation scheme, which rigorously satisfies the time-reversibility, is applied to the three-mode coupling problem of the ion temperature gradient (ITG) instability. It is found from the simulation that the three-mode ITG system repeats growth and decay with a period which shows a logarithmic divergence for infinitesimal initial perturbations. Accordingly, time average of the mode amplitude vanishes, as the initial amplitude approaches to zero. An exact solution is analytically given for a class of initial conditions. An excellent agreement is confirmed between the analytical solution and numerical results. The results obtained here provide a useful reference for basic benchmarking of theories and simulation of the ITG modes. (author)

  17. 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

  18. Simulation of unsaturated flow and nonreactive solute transport in a heterogeneous soil at the field scale

    International Nuclear Information System (INIS)

    Rockhold, M.L.

    1993-02-01

    A field-scale, unsaturated flow and solute transport experiment at the Las Cruces trench site in New Mexico was simulated as part of a ''blind'' modeling exercise to demonstrate the ability or inability of uncalibrated models to predict unsaturated flow and solute transport in spatially variable porous media. Simulations were conducted using a recently developed multiphase flow and transport simulator. Uniform and heterogeneous soil models were tested, and data from a previous experiment at the site were used with an inverse procedure to estimate water retention parameters. A spatial moment analysis was used to provide a quantitative basis for comparing the mean observed and simulated flow and transport behavior. The results of this study suggest that defensible predictions of waste migration and fate at low-level waste sites will ultimately require site-specific data for model calibration

  19. Accelerating Convergence in Molecular Dynamics Simulations of Solutes in Lipid Membranes by Conducting a Random Walk along the Bilayer Normal.

    Science.gov (United States)

    Neale, Chris; Madill, Chris; Rauscher, Sarah; Pomès, Régis

    2013-08-13

    All molecular dynamics simulations are susceptible to sampling errors, which degrade the accuracy and precision of observed values. The statistical convergence of simulations containing atomistic lipid bilayers is limited by the slow relaxation of the lipid phase, which can exceed hundreds of nanoseconds. These long conformational autocorrelation times are exacerbated in the presence of charged solutes, which can induce significant distortions of the bilayer structure. Such long relaxation times represent hidden barriers that induce systematic sampling errors in simulations of solute insertion. To identify optimal methods for enhancing sampling efficiency, we quantitatively evaluate convergence rates using generalized ensemble sampling algorithms in calculations of the potential of mean force for the insertion of the ionic side chain analog of arginine in a lipid bilayer. Umbrella sampling (US) is used to restrain solute insertion depth along the bilayer normal, the order parameter commonly used in simulations of molecular solutes in lipid bilayers. When US simulations are modified to conduct random walks along the bilayer normal using a Hamiltonian exchange algorithm, systematic sampling errors are eliminated more rapidly and the rate of statistical convergence of the standard free energy of binding of the solute to the lipid bilayer is increased 3-fold. We compute the ratio of the replica flux transmitted across a defined region of the order parameter to the replica flux that entered that region in Hamiltonian exchange simulations. We show that this quantity, the transmission factor, identifies sampling barriers in degrees of freedom orthogonal to the order parameter. The transmission factor is used to estimate the depth-dependent conformational autocorrelation times of the simulation system, some of which exceed the simulation time, and thereby identify solute insertion depths that are prone to systematic sampling errors and estimate the lower bound of the

  20. Temperature-assisted solute focusing with sequential trap/release zones in isocratic and gradient capillary liquid chromatography: Simulation and experiment

    Science.gov (United States)

    Groskreutz, Stephen R.; Weber, Stephen G.

    2016-01-01

    In this work we characterize the development of a method to enhance temperature-assisted on-column solute focusing (TASF) called two-stage TASF. A new instrument was built to implement two-stage TASF consisting of a linear array of three independent, electronically controlled Peltier devices (thermoelectric coolers, TECs). Samples are loaded onto the chromatographic column with the first two TECs, TEC A and TEC B, cold. In the two-stage TASF approach TECs A and B are cooled during injection. TEC A is heated following sample loading. At some time following TEC A’s temperature rise, TEC B’s temperature is increased from the focusing temperature to a temperature matching that of TEC A. Injection bands are focused twice on-column, first on the initial TEC, e.g. single-stage TASF, then refocused on the second, cold TEC. Our goal is to understand the two-stage TASF approach in detail. We have developed a simple yet powerful digital simulation procedure to model the effect of changing temperature in the two focusing zones on retention, band shape and band spreading. The simulation can predict experimental chromatograms resulting from spatial and temporal temperature programs in combination with isocratic and solvent gradient elution. To assess the two-stage TASF method and the accuracy of the simulation well characterized solutes are needed. Thus, retention factors were measured at six temperatures (25–75 °C) at each of twelve mobile phases compositions (0.05–0.60 acetonitrile/water) for homologs of n-alkyl hydroxylbenzoate esters and n-alkyl p-hydroxyphenones. Simulations accurately reflect experimental results in showing that the two-stage approach improves separation quality. For example, two-stage TASF increased sensitivity for a low retention solute by a factor of 2.2 relative to single-stage TASF and 8.8 relative to isothermal conditions using isocratic elution. Gradient elution results for two-stage TASF were more encouraging. Application of two-stage TASF

  1. Monte Carlo Simulations of Compressible Ising Models: Do We Understand Them?

    Science.gov (United States)

    Landau, D. P.; Dünweg, B.; Laradji, M.; Tavazza, F.; Adler, J.; Cannavaccioulo, L.; Zhu, X.

    Extensive Monte Carlo simulations have begun to shed light on our understanding of phase transitions and universality classes for compressible Ising models. A comprehensive analysis of a Landau-Ginsburg-Wilson hamiltonian for systems with elastic degrees of freedom resulted in the prediction that there should be four distinct cases that would have different behavior, depending upon symmetries and thermodynamic constraints. We shall provide an account of the results of careful Monte Carlo simulations for a simple compressible Ising model that can be suitably modified so as to replicate all four cases.

  2. Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

    Science.gov (United States)

    Jakobtorweihen, S.; Zuniga, A. Chaides; Ingram, T.; Gerlach, T.; Keil, F. J.; Smirnova, I.

    2014-07-01

    Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realistic solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations.

  3. Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

    International Nuclear Information System (INIS)

    Jakobtorweihen, S.; Ingram, T.; Gerlach, T.; Smirnova, I.; Zuniga, A. Chaides; Keil, F. J.

    2014-01-01

    Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realistic solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations

  4. Bioremediation of 60Co from simulated spent decontamination solutions

    International Nuclear Information System (INIS)

    Rashmi, K.; Naga Sowjanya, T.; Maruthi Mohan, P.; Balaji, V.; Venkateswaran, G.

    2004-01-01

    Bioremediation of 60 Co from simulated spent decontamination solutions by utilizing different biomass of (Neurospora crassa, Trichoderma viridae, Mucor recemosus, Rhizopus chinensis, Penicillium citrinum, Aspergillus niger and, Aspergillus flavus) fungi is reported. Various fungal species were screened to evaluate their potential for removing cobalt from very low concentrations (0.03-0.16 μM) in presence of a high background of iron (9.33 mM) and nickel (0.93 mM) complexed with EDTA (10.3 mM). The different fungal isolates employed in this study showed a pickup of cobalt in the range 8-500 ng/g of dry biomass. The [Fe]/[Co] and [Ni]/[Co] ratios in the solutions before and after exposure to the fungi were also determined. At micromolar level the cobalt pickup by many fungi especially the mutants of N. crassa is seen to be proportional to the initial cobalt concentration taken in the solution. However, R. chinensis exhibits a low but iron concentration dependent cobalt pickup. Prior saturating the fungi with excess of iron during their growth showed the presence of selective cobalt pickup sites. The existence of cobalt specific sorption sites is shown by a model experiment with R. chinensis wherein at a constant cobalt concentration (0.034 μM) and varying iron concentrations so as to yield [Fe/Co] initial ratios in solution of 10, 100, 1000 and 287 000 have all yielded a definite Co pickup capacity in the range 8-47 ng/g. The presence of Cr(III)EDTA (3 mM) in solution along with complexed Fe and Ni has not influenced the cobalt removal. The significant feature of this study is that even when cobalt is present in trace level (sub-micromolar) in a matrix of high concentration (millimolar levels) of iron, nickel and chromium, a situation typically encountered in spent decontamination solutions arising from stainless steel based primary systems of nuclear reactors, a number of fungi studied in this work showed a good sensitivity for cobalt pickup

  5. Understanding Contamination; Twenty Years of Simulating Radiological Contamination

    Energy Technology Data Exchange (ETDEWEB)

    Emily Snyder; John Drake; Ryan James

    2012-02-01

    A wide variety of simulated contamination methods have been developed by researchers to reproducibly test radiological decontamination methods. Some twenty years ago a method of non-radioactive contamination simulation was proposed at the Idaho National Laboratory (INL) that mimicked the character of radioactive cesium and zirconium contamination on stainless steel. It involved baking the contamination into the surface of the stainless steel in order to 'fix' it into a tenacious, tightly bound oxide layer. This type of contamination was particularly applicable to nuclear processing facilities (and nuclear reactors) where oxide growth and exchange of radioactive materials within the oxide layer became the predominant model for material/contaminant interaction. Additional simulation methods and their empirically derived basis (from a nuclear fuel reprocessing facility) are discussed. In the last ten years the INL, working with the Defense Advanced Research Projects Agency (DARPA) and the National Homeland Security Research Center (NHSRC), has continued to develop contamination simulation methodologies. The most notable of these newer methodologies was developed to compare the efficacy of different decontamination technologies against radiological dispersal device (RDD, 'dirty bomb') type of contamination. There are many different scenarios for how RDD contamination may be spread, but the most commonly used one at the INL involves the dispersal of an aqueous solution containing radioactive Cs-137. This method was chosen during the DARPA projects and has continued through the NHSRC series of decontamination trials and also gives a tenacious 'fixed' contamination. Much has been learned about the interaction of cesium contamination with building materials, particularly concrete, throughout these tests. The effects of porosity, cation-exchange capacity of the material and the amount of dirt and debris on the surface are very important factors

  6. Diffusion of aqueous solutions of ionic, zwitterionic, and polar solutes

    Science.gov (United States)

    Teng, Xiaojing; Huang, Qi; Dharmawardhana, Chamila Chathuranga; Ichiye, Toshiko

    2018-06-01

    The properties of aqueous solutions of ionic, zwitterionic, and polar solutes are of interest to many fields. For instance, one of the many anomalous properties of aqueous solutions is the behavior of water diffusion in different monovalent salt solutions. In addition, solutes can affect the stabilities of macromolecules such as proteins in aqueous solution. Here, the diffusivities of aqueous solutions of sodium chloride, potassium chloride, tri-methylamine oxide (TMAO), urea, and TMAO-urea are examined in molecular dynamics simulations. The decrease in the diffusivity of water with the concentration of simple ions and urea can be described by a simple model in which the water molecules hydrogen bonded to the solutes are considered to diffuse at the same rate as the solutes, while the remainder of the water molecules are considered to be bulk and diffuse at almost the same rate as pure water. On the other hand, the decrease in the diffusivity of water with the concentration of TMAO is apparently affected by a decrease in the diffusion rate of the bulk water molecules in addition to the decrease due to the water molecules hydrogen bonded to TMAO. In other words, TMAO enhances the viscosity of water, while urea barely affects it. Overall, this separation of water molecules into those that are hydrogen bonded to solute and those that are bulk can provide a useful means of understanding the short- and long-range effects of solutes on water.

  7. Salt weathering in Egyptian limestone after laboratory simulations with continuous flow of salt solutions at different temperatures

    Science.gov (United States)

    Aly, Nevin; Gomez-Heras, Miguel; Hamed, Ayman; Alvarez de Buergo, Monica

    2013-04-01

    weathering in Egyptian limestone after laboratory simulations with continuous flow of salt solutions at different temperatures Nevin Aly Mohamed (1), Miguel Gomez - Heras(2), Ayman Hamed Ahmed (1), and Monica Alvarez de Buergo(2). (1) Faculty of Pet. & Min. Engineering- Suez Canal University, Suez, Egypt, (2) Instituto de Geociencias (CSIC-UCM) Madrid. Spain. Limestone is one of the most frequent building stones in Egypt and is used since the time of ancient Egyptians and salt weathering is one of the main threats to its conservation. Most of the limestone used in historical monuments in Cairo is a biomicrite extracted from the Mid-Eocene Mokattam Group. During this work, cylindrical samples (2.4 cm diameter and approx. 4.8 cm length) were subjected, in a purpose-made simulation chamber, to simulated laboratory weathering tests with fixed salt concentration (10% weight NaCl solution), at different temperatures, which were kept constant throughout each test (10, 20, 30, 40 oC). During each test, salt solutions flowed continuously imbibing samples by capilarity. Humidity within the simulation chamber was reduced using silica gel to keep it low and constant to increase evaporation rate. Temperature, humidity inside the simulation chamber and samples weight were digitally monitored during each test. Results show the advantages of the proposed experimental methodology using a continuous flow of salt solutions and shed light on the effect of temperature on the dynamics of salt crystallization on and within samples. Research funded by mission sector of high education ministry, Egypt and Geomateriales S2009/MAT-1629.

  8. Simulation of effects of redox and precipitation on diffusion of uranium solution species in backfill

    International Nuclear Information System (INIS)

    Carnahan, C.L.

    1987-12-01

    This investigation addresses the problem of prediction of the rate of migration of redox-sensitive solution species within packing and backfill materials under conditions of variable oxidation potential. Effects of changes of oxidation potential and precipitation of stable uranium compounds during diffusion of uranium from a region of high oxidation potential into a region of low oxidation potential were simulated numerically. Questions of particular interest addressed in the investigation were the existence of a moving ''redox front'' and the influence of precipitation-dissolution processes on uranium migration. The simulations showed that no expanding redox fronts existed at any simulated time up to 3.2 x 10 5 years (10 13 s). In simulations where precipitation of stable solids was not allowed, variations of oxidation potential did not affect total uranium concentrations in solution. Concentration profiles could be predicted simply by diffusion of the (constant) source concentrations. In simulations where precipitation of stable solids was allowed, uraninite and calcium uranate accumulated at the source-transport domain interface, while coffinite penetrated further into the transport domain. Total uranium concentrations in regions of precipitation were determined by solubilities of the precipitated solids, and were six to seven orders of magnitude lower than those in the simulations without precipitation, throughout the domain of transport. 14 refs., 7 figs., 2 tabs

  9. Spray drying test of simulated borated waste solutions

    International Nuclear Information System (INIS)

    An Hongxiang; Zhou Lianquan; Fan Zhiwen; Sun Qi; Lin Xiaolong

    2007-01-01

    Performance and the effecting factors of spray drying of simulated borated waste solutions is studied for three contaeting methods between the atomized beads and the heated air, in which boron concentration is around 21000 ppm. The contacting modes are centrifugal atomizing co-current flow, pneumatic atomizing co-current flow and mixed flow. The results show that a free-flowing product in all these tests when the temperature of the solutions is between 62 degree C and 64 degree C, the inlet temperature of the spray drying chamber is between 210 degree C and 220 degree C, the temperature of the outlet of the spray drying chamber is between 110 and 120 degree C, the flow rate of the pressure air is 8.0 m 3 /h, the rotational speed of the centrifugal atomizer is 73.0 m/s. The diameters of the powder product which account for 95% of the feed range from 0.356 mm to 0.061 mm. The production capacity and water content in the powder increase in the order of pneumatic atomizing co-current flow, mixed flow and centrifugal atomizing co-current flow. The volume reduction coeffecient of spray drying is in the ranged of 0.22 and 0.27. (authors)

  10. Numerical Modeling Tools for the Prediction of Solution Migration Applicable to Mining Site

    International Nuclear Information System (INIS)

    Martell, M.; Vaughn, P.

    1999-01-01

    Mining has always had an important influence on cultures and traditions of communities around the globe and throughout history. Today, because mining legislation places heavy emphasis on environmental protection, there is great interest in having a comprehensive understanding of ancient mining and mining sites. Multi-disciplinary approaches (i.e., Pb isotopes as tracers) are being used to explore the distribution of metals in natural environments. Another successful approach is to model solution migration numerically. A proven method to simulate solution migration in natural rock salt has been applied to project through time for 10,000 years the system performance and solution concentrations surrounding a proposed nuclear waste repository. This capability is readily adaptable to simulate solution migration around mining

  11. Reduced-Order Direct Numerical Simulation of Solute Transport in Porous Media

    Science.gov (United States)

    Mehmani, Yashar; Tchelepi, Hamdi

    2017-11-01

    Pore-scale models are an important tool for analyzing fluid dynamics in porous materials (e.g., rocks, soils, fuel cells). Current direct numerical simulation (DNS) techniques, while very accurate, are computationally prohibitive for sample sizes that are statistically representative of the porous structure. Reduced-order approaches such as pore-network models (PNM) aim to approximate the pore-space geometry and physics to remedy this problem. Predictions from current techniques, however, have not always been successful. This work focuses on single-phase transport of a passive solute under advection-dominated regimes and delineates the minimum set of approximations that consistently produce accurate PNM predictions. Novel network extraction (discretization) and particle simulation techniques are developed and compared to high-fidelity DNS simulations for a wide range of micromodel heterogeneities and a single sphere pack. Moreover, common modeling assumptions in the literature are analyzed and shown that they can lead to first-order errors under advection-dominated regimes. This work has implications for optimizing material design and operations in manufactured (electrodes) and natural (rocks) porous media pertaining to energy systems. This work was supported by the Stanford University Petroleum Research Institute for Reservoir Simulation (SUPRI-B).

  12. Understanding quantum measurement from the solution of dynamical models

    Energy Technology Data Exchange (ETDEWEB)

    Allahverdyan, Armen E. [Laboratoire de Physique Statistique et Systèmes Complexes, ISMANS, 44 Av. Bartholdi, 72000 Le Mans (France); Balian, Roger [Institut de Physique Théorique, CEA Saclay, 91191 Gif-sur-Yvette cedex (France); Nieuwenhuizen, Theo M., E-mail: T.M.Nieuwenhuizen@uva.nl [Center for Cosmology and Particle Physics, New York University, 4 Washington Place, New York, NY 10003 (United States)

    2013-04-15

    The quantum measurement problem, to wit, understanding why a unique outcome is obtained in each individual experiment, is currently tackled by solving models. After an introduction we review the many dynamical models proposed over the years for elucidating quantum measurements. The approaches range from standard quantum theory, relying for instance on quantum statistical mechanics or on decoherence, to quantum–classical methods, to consistent histories and to modifications of the theory. Next, a flexible and rather realistic quantum model is introduced, describing the measurement of the z-component of a spin through interaction with a magnetic memory simulated by a Curie–Weiss magnet, including N≫1 spins weakly coupled to a phonon bath. Initially prepared in a metastable paramagnetic state, it may transit to its up or down ferromagnetic state, triggered by its coupling with the tested spin, so that its magnetization acts as a pointer. A detailed solution of the dynamical equations is worked out, exhibiting several time scales. Conditions on the parameters of the model are found, which ensure that the process satisfies all the features of ideal measurements. Various imperfections of the measurement are discussed, as well as attempts of incompatible measurements. The first steps consist in the solution of the Hamiltonian dynamics for the spin-apparatus density matrix D{sup -hat} (t). Its off-diagonal blocks in a basis selected by the spin–pointer coupling, rapidly decay owing to the many degrees of freedom of the pointer. Recurrences are ruled out either by some randomness of that coupling, or by the interaction with the bath. On a longer time scale, the trend towards equilibrium of the magnet produces a final state D{sup -hat} (t{sub f}) that involves correlations between the system and the indications of the pointer, thus ensuring registration. Although D{sup -hat} (t{sub f}) has the form expected for ideal measurements, it only describes a large set of

  13. Corrosion of construction steel in pore simulated solution

    International Nuclear Information System (INIS)

    Valdes, Matias; Vasquez, Marcela

    2004-01-01

    The corrosion of steel for reinforcing reinforced cement structures is a common problem particularly in structures that are exposed to a marine environment. Loosened masonry originating by the diametrical stress that iron oxides place on the cement is not unusual. These situations involve risk to people and goods and make it necessary to repair the structure to prolong its useful service life. Some preliminary results are presented from the reproduction of the corrosive process with the use of a solution that simulates the chemical surroundings in the concrete pores. These results will help to evaluate the incidence of contaminants (CO 2 , chloride ions), inhibitors and coatings, among others, in the following stages by conveniently adjusting the solution's composition. The composition of the chosen solution is: 0.01 mol NaOH - 0.002 mol/l Ca(OH) 2 . The effect was evaluated of a passive film generated on the surface of the steel of the reinforcements at 100 mV for 14 minutes and for 12 hours. This potential corresponds to the passive region, as determined by recording tests with cyclic volt amperometry and in accordance with the Pourbaix diagram for steel. The corrosion current was defined by recording the resistance to polarization using different electrochemical methods: potential sweep, potentiostatic jump and sweep electrochemical impedance. The results show that neither of the two times selected are enough to generate the metal's passive state and that the potential of 100 mV used to generate the passive film may be too low to produce a compact and long lasting layer, considering that the passive zone interval comes to 700 mV, according to the volt amperometry readings (CW)

  14. Go with the Flow. Moving meshes and solution monitoring for compressible flow simulation

    NARCIS (Netherlands)

    van Dam, A.

    2009-01-01

    The simulation of time-dependent physical problems, such as flows of some kind, places high demands on the domain discretization in order to obtain high accuracy of the numerical solution. We present a moving mesh method in which the mesh points automatically move towards regions where high spatial

  15. Experimental Simulations to Understand the Lunar and Martian Surficial Processes

    Science.gov (United States)

    Zhao, Y. Y. S.; Li, X.; Tang, H.; Li, Y.; Zeng, X.; Chang, R.; Li, S.; Zhang, S.; Jin, H.; Mo, B.; Li, R.; Yu, W.; Wang, S.

    2016-12-01

    In support with China's Lunar and Mars exploration programs and beyond, our center is dedicated to understand the surficial processes and environments of planetary bodies. Over the latest several years, we design, build and optimize experimental simulation facilities and utilize them to test hypotheses and evaluate affecting mechanisms under controlled conditions particularly relevant to the Moon and Mars. Among the fundamental questions to address, we emphasize on five major areas: (1) Micrometeorites bombardment simulation to evaluate the formation mechanisms of np-Fe0 which was found in lunar samples and the possible sources of Fe. (2) Solar wind implantation simulation to evaluate the alteration/amorphization/OH or H2O formation on the surface of target minerals or rocks. (3) Dusts mobility characteristics on the Moon and other planetary bodies by excitation different types of dust particles and measuring their movements. (4) Mars basaltic soil simulant development (e.g., Jining Martian Soil Simulant (JMSS-1)) and applications for scientific/engineering experiments. (5) Halogens (Cl and Br) and life essential elements (C, H, O, N, P, and S) distribution and speciation on Mars during surficial processes such as sedimentary- and photochemical- related processes. Depending on the variables of interest, the simulation systems provide flexibility to vary source of energy, temperature, pressure, and ambient gas composition in the reaction chambers. Also, simulation products can be observed or analyzed in-situ by various analyzer components inside the chamber, without interrupting the experimental conditions. In addition, behavior of elements and isotopes during certain surficial processes (e.g., evaporation, dissolution, etc.) can be theoretically predicted by our theoretical geochemistry group with thermodynamics-kinetics calculation and modeling, which supports experiment design and result interpretation.

  16. Theoretical investigation of interaction of sorbitol molecules with alcohol dehydrogenase in aqueous solution using molecular dynamics simulation.

    Science.gov (United States)

    Bahrami, Homayoon; Zahedi, Mansour; Moosavi-Movahedi, Ali Akbar; Azizian, Homa; Amanlou, Massoud

    2011-03-01

    The nature of protein-sorbitol-water interaction in solution at the molecular level, has been investigated using molecular dynamics simulations. In order to do this task, two molecular dynamics simulations of the protein ADH in solution at room temperature have been carried out, one in the presence (about 0.9 M) and another in the absence of sorbitol. The results show that the sorbitol molecules cluster and move toward the protein, and form hydrogen bonds with protein. Also, coating by sorbitol reduces the conformational fluctuations of the protein compared to the sorbitol-free system. Thus, it is concluded that at moderate concentration of sorbitol solution, sorbitol molecules interact with ADH via many H-bonds that prevent the protein folding. In fact, at more concentrated sorbitol solution, water and sorbitol molecules accumulate around the protein surface and form a continuous space-filling network to reduce the protein flexibility. Namely, in such solution, sorbitol molecules can stabilize a misfolded state of ADH, and prevent the protein from folding to its native structure.

  17. Understanding the concept of resolving power in the Fabry-Perot interferometer using a digital simulation

    International Nuclear Information System (INIS)

    Juvells, I; Carnicer, A; Ferre-Borrull, J; MartIn-Badosa, E; Montes-Usategui, M

    2006-01-01

    The resolution concept in connection with the Fabry-Perot interferometer is difficult to understand for undergraduate students enrolled in physical optics courses. The resolution criterion proposed in textbooks for distinguishing equal intensity maxima and the deduction of the resolving power equation is formal and non-intuitive. In this paper, we study the practical meaning of the resolution criterion and resolution power using a computer simulation of a Fabry-Perot interferometer. The light source in the program has two monochromatic components, the wavelength difference being tunable by the user. The student can also adjust other physical parameters so as to obtain different simulation results. By analysing the images and graphics of the simulation, the resolving power concept becomes intuitive and understandable

  18. Dynamic Beam Solutions for Real-Time Simulation and Control Development of Flexible Rockets

    Science.gov (United States)

    Su, Weihua; King, Cecilia K.; Clark, Scott R.; Griffin, Edwin D.; Suhey, Jeffrey D.; Wolf, Michael G.

    2016-01-01

    In this study, flexible rockets are structurally represented by linear beams. Both direct and indirect solutions of beam dynamic equations are sought to facilitate real-time simulation and control development for flexible rockets. The direct solution is completed by numerically integrate the beam structural dynamic equation using an explicit Newmark-based scheme, which allows for stable and fast transient solutions to the dynamics of flexile rockets. Furthermore, in the real-time operation, the bending strain of the beam is measured by fiber optical sensors (FOS) at intermittent locations along the span, while both angular velocity and translational acceleration are measured at a single point by the inertial measurement unit (IMU). Another study in this paper is to find the analytical and numerical solutions of the beam dynamics based on the limited measurement data to facilitate the real-time control development. Numerical studies demonstrate the accuracy of these real-time solutions to the beam dynamics. Such analytical and numerical solutions, when integrated with data processing and control algorithms and mechanisms, have the potential to increase launch availability by processing flight data into the flexible launch vehicle's control system.

  19. North American water availability under stress and duress: building understanding from simulations, observations and data products

    Science.gov (United States)

    Maxwell, R. M.; Condon, L. E.; Atchley, A. L.; Hector, B.

    2017-12-01

    Quantifying the available freshwater for human use and ecological function depends on fluxes and stores that are hard to observe. Evapotranspiration (ET) is the largest terrestrial flux of water behind precipitation but is observed with low spatial density. Likewise, groundwater is the largest freshwater store, yet is equally uncertain. The ability to upscale observations of these variables is an additional complication; point measurements are made at scales orders of magnitude smaller than remote sensing data products. Integrated hydrologic models that simulate continental extents at fine spatial resolution are now becoming an additional tool to constrain fluxes and address interconnections. For example, recent work has shown connections between water table depth and transpiration partitioning, and demonstrated the ability to reconcile point observations and large-scale inferences. Here we explore the dynamics of large hydrologic systems experiencing change and stress across continental North America using integrated model simulations, observations and data products. Simulations of aquifer depletion due to pervasive groundwater pumping diagnose both stream depletion and changes in ET. Simulations of systematic increases in temperature are used to understand the relationship between snowpack dynamics, surface and groundwater flow, ET and a changing climate. Remotely sensed products including the GRACE estimates of total storage change are downscaled using model simulations to better understand human impacts to the hydrologic cycle. These example applications motivate a path forward to better use simulations to understand water availability.

  20. Simulating Osmotic Equilibria: A New Tool for Calculating Activity Coefficients in Concentrated Aqueous Salt Solutions.

    Science.gov (United States)

    Bley, Michael; Duvail, Magali; Guilbaud, Philippe; Dufrêche, Jean-François

    2017-10-19

    Herein, a new theoretical method is presented for predicting osmotic equilibria and activities, where a bulk liquid and its corresponding vapor phase are simulated by means of molecular dynamics using explicit polarization. Calculated time-averaged number density profiles provide the amount of evaporated molecules present in the vapor phase and consequently the vapor-phase density. The activity of the solvent and the corresponding osmotic coefficient are determined by the vapor density at different solute concentrations with respect to the reference vapor density of the pure solvent. With the extended Debye-Hückel equation for the activity coefficient along with the corresponding Gibbs-Duhem relation, the activity coefficients of the solutes are calculated by fitting the osmotic coefficients. A simple model based on the combination of Poisson processes and Maxwell-Boltzmann velocity distributions is introduced to interpret statistical phenomena observed during the simulations, which are related to evaporation and recondensation. This method is applied to aqueous dysprosium nitrate [Dy(NO 3 ) 3 ] solutions at different concentrations. The obtained densities of the liquid bulk and the osmotic and activity coefficients are in good agreement with the experimental results for concentrated and saturated solutions. Density profiles of the liquid-vapor interface at different concentrations provide detailed insight into the spatial distributions of all compounds.

  1. PHAST Version 2-A Program for Simulating Groundwater Flow, Solute Transport, and Multicomponent Geochemical Reactions

    Science.gov (United States)

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

    2010-01-01

    The computer program PHAST (PHREEQC And HST3D) simulates multicomponent, reactive solute transport in three-dimensional saturated groundwater flow systems. PHAST is a versatile groundwater 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. Major enhancements in PHAST Version 2 allow spatial data to be defined in a combination of map and grid coordinate systems, independent of a specific model grid (without node-by-node input). At run time, aquifer properties are interpolated from the spatial data to the model grid; regridding requires only redefinition of the grid without modification of the spatial data. PHAST is applicable to the study of natural and contaminated groundwater 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, or density-dependent flow. A variety of boundary conditions are available in PHAST to simulate flow and transport, including specified-head, flux (specified-flux), and leaky (head-dependent) conditions, as well as the special cases of rivers, drains, and wells. Chemical reactions in PHAST include (1) homogeneous equilibria using an ion-association or Pitzer specific interaction thermodynamic model; (2) heterogeneous equilibria between the aqueous solution and minerals, ion exchange sites, surface complexation sites, solid solutions, and gases; and

  2. 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.

  3. Recent developments in numerical simulation techniques of thermal recovery processes

    Energy Technology Data Exchange (ETDEWEB)

    Tamim, M. [Bangladesh University of Engineering and Technology, Bangladesh (Bangladesh); Abou-Kassem, J.H. [Chemical and Petroleum Engineering Department, UAE University, Al-Ain 17555 (United Arab Emirates); Farouq Ali, S.M. [University of Alberta, Alberta (Canada)

    2000-05-01

    Numerical simulation of thermal processes (steam flooding, steam stimulation, SAGD, in-situ combustion, electrical heating, etc.) is an integral part of a thermal project design. The general tendency in the last 10 years has been to use commercial simulators. During the last decade, only a few new models have been reported in the literature. More work has been done to modify and refine solutions to existing problems to improve the efficiency of simulators. The paper discusses some of the recent developments in simulation techniques of thermal processes such as grid refinement, grid orientation, effect of temperature on relative permeability, mathematical models, and solution methods. The various aspects of simulation discussed here promote better understanding of the problems encountered in the simulation of thermal processes and will be of value to both simulator users and developers.

  4. Magnetic induced heating of nanoparticle solutions

    Energy Technology Data Exchange (ETDEWEB)

    Murph, S. Hunyadi [Savannah River Site (SRS), Aiken, SC (United States); Univ. of Georgia, Athens, GA (United States); Brown, M. [Savannah River Site (SRS), Aiken, SC (United States); Coopersmith, K. [Savannah River Site (SRS), Aiken, SC (United States); Fulmer, S. [Savannah River Site (SRS), Aiken, SC (United States); Sessions, H. [Savannah River Site (SRS), Aiken, SC (United States); Ali, M. [Univ. of South Carolina, Columbia, SC (United States)

    2016-12-02

    Magnetic induced heating of nanoparticles (NP) provides a useful advantage for many energy transfer applications. This study aims to gain an understanding of the key parameters responsible for maximizing the energy transfer leading to nanoparticle heating through the use of simulations and experimental results. It was found that magnetic field strength, NP concentration, NP composition, and coil size can be controlled to generate accurate temperature profiles in NP aqueous solutions.

  5. Bioremediation of {sup 60}Co from simulated spent decontamination solutions

    Energy Technology Data Exchange (ETDEWEB)

    Rashmi, K.; Naga Sowjanya, T.; Maruthi Mohan, P.; Balaji, V.; Venkateswaran, G

    2004-07-26

    Bioremediation of {sup 60}Co from simulated spent decontamination solutions by utilizing different biomass of (Neurospora crassa, Trichoderma viridae, Mucor recemosus, Rhizopus chinensis, Penicillium citrinum, Aspergillus niger and, Aspergillus flavus) fungi is reported. Various fungal species were screened to evaluate their potential for removing cobalt from very low concentrations (0.03-0.16 {mu}M) in presence of a high background of iron (9.33 mM) and nickel (0.93 mM) complexed with EDTA (10.3 mM). The different fungal isolates employed in this study showed a pickup of cobalt in the range 8-500 ng/g of dry biomass. The [Fe]/[Co] and [Ni]/[Co] ratios in the solutions before and after exposure to the fungi were also determined. At micromolar level the cobalt pickup by many fungi especially the mutants of N. crassa is seen to be proportional to the initial cobalt concentration taken in the solution. However, R. chinensis exhibits a low but iron concentration dependent cobalt pickup. Prior saturating the fungi with excess of iron during their growth showed the presence of selective cobalt pickup sites. The existence of cobalt specific sorption sites is shown by a model experiment with R. chinensis wherein at a constant cobalt concentration (0.034 {mu}M) and varying iron concentrations so as to yield [Fe/Co]{sub initial} ratios in solution of 10, 100, 1000 and 287 000 have all yielded a definite Co pickup capacity in the range 8-47 ng/g. The presence of Cr(III)EDTA (3 mM) in solution along with complexed Fe and Ni has not influenced the cobalt removal. The significant feature of this study is that even when cobalt is present in trace level (sub-micromolar) in a matrix of high concentration (millimolar levels) of iron, nickel and chromium, a situation typically encountered in spent decontamination solutions arising from stainless steel based primary systems of nuclear reactors, a number of fungi studied in this work showed a good sensitivity for cobalt pickup.

  6. Outlook of multiple time and spatial scale simulation for understanding self-organizing phenomena in plasmas

    International Nuclear Information System (INIS)

    Hayashi, Takaya; Horiuchi, Ritoku; Watanabe, Kunihiko; Sato, Tetsuya

    2003-01-01

    The importance of the methodology of computer simulation has been recognized in plasma physics since the early era of computer evolution. In particular, the goal of simulation in this research field has been characterized by attempts to treat phenomena in a self-consistent manner as much as possible. Owing to the astonishing progress in recent supercomputer technology, we are now standing on a doorway to open a new stage in the simulation research in this direction, that is, an execution of multi-layer model simulation to understand complex phenomena in plasmas. (author)

  7. Physico-chemical properties of aqueous drug solutions: From the basic thermodynamics to the advanced experimental and simulation results.

    Science.gov (United States)

    Bellich, Barbara; Gamini, Amelia; Brady, John W; Cesàro, Attilio

    2018-04-05

    The physical chemical properties of aqueous solutions of model compounds are illustrated in relation to hydration and solubility issues by using three perspectives: thermodynamic, spectroscopic and molecular dynamics simulations. The thermodynamic survey of the fundamental backgrounds of concentration dependence and experimental solubility results show some peculiar behavior of aqueous solutions with several types of similar solutes. Secondly, the use of a variety of experimental spectroscopic devices, operating under different experimental conditions of dimension and frequency, has produced a large amount of structural and dynamic data on aqueous solutions showing the richness of the information produced, depending on where and how the experiment is carried out. Finally, the use of molecular dynamics computational work is presented to highlight how the different types of solute functional groups and surface topologies organize adjacent water molecules differently. The highly valuable contribution of computer simulation studies in providing molecular explanations for experimental deductions, either of a thermodynamic or spectroscopic nature, is shown to have changed the current knowledge of many aqueous solution processes. While this paper is intended to provide a collective view on the latest literature results, still the presentation aims at a tutorial explanation of the potentials of the three methodologies in the field of aqueous solutions of pharmaceutical molecules. Copyright © 2018. Published by Elsevier B.V.

  8. Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: Polyampholyte and polyelectrolyte solutions

    International Nuclear Information System (INIS)

    Jiang, Hao; Adidharma, Hertanto

    2014-01-01

    The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must therefore be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions

  9. Kinetic modeling and simulation of PCE and TCE removal in aqueous solutions by electron-beam irradiation

    International Nuclear Information System (INIS)

    Nickelsen, Michael G.; Cooper, William J.; Secker, David A.; Rosocha, Louis A.; Kurucz, Charles N.; Waite, Thomas D.

    2002-01-01

    The irradiation of aqueous solutions of TCE and PCE using a high-energy electron-beam results in the rapid decomposition of both chemicals. It is known that both TCE and PCE react with the aqueous electron and the hydroxyl radical with bimolecular rate constants greater than 10 9 M -1 s -1 for each reaction. The fact that high-energy electrons produce significant concentrations of both e aq - and ·OH radicals in water makes it an effective process for the removal of TCE and PCE from aqueous solution. We have employed steady state and computer-based chemical kinetic models to simulate and better understand the chemistry and kinetics of e-beam irradiation when applied to natural water systems. Model results were benchmarked to experimental data, allowing for the optimization of the reaction of DOC with the ·OH radical. Values for the associated second-order reaction rate constant were found to be 2.5x10 8 and 4.0x10 8 M -1 s -1 , consistent with reported values for k OH,DOC . The models were also used to investigate the possibility of incomplete irradiation during treatment and the presence of proposed chemical reactions of by-products. The reactions involve radicals and radical-adduct species formed by the reaction of TCE and PCE with the hydroxyl radical

  10. Validation of a Video-based Game-Understanding Test Procedure in Badminton.

    Science.gov (United States)

    Blomqvist, Minna T.; Luhtanen, Pekka; Laakso, Lauri; Keskinen, Esko

    2000-01-01

    Reports the development and validation of video-based game-understanding tests in badminton for elementary and secondary students. The tests included different sequences that simulated actual game situations. Players had to solve tactical problems by selecting appropriate solutions and arguments for their decisions. Results suggest that the test…

  11. Simulated x-ray scattering of protein solutions using explicit-solvent models

    International Nuclear Information System (INIS)

    Park, Sanghyun; Bardhan, Jaydeep P.; Makowski, Lee; Roux, Benoit

    2009-01-01

    X-ray solution scattering shows new promise for the study of protein structures, complementing crystallography and nuclear magnetic resonance. In order to realize the full potential of solution scattering, it is necessary to not only improve experimental techniques but also develop accurate and efficient computational schemes to relate atomistic models to measurements. Previous computational methods, based on continuum models of water, have been unable to calculate scattering patterns accurately, especially in the wide-angle regime which contains most of the information on the secondary, tertiary, and quaternary structures. Here we present a novel formulation based on the atomistic description of water, in which scattering patterns are calculated from atomic coordinates of protein and water. Without any empirical adjustments, this method produces scattering patterns of unprecedented accuracy in the length scale between 5 and 100 A, as we demonstrate by comparing simulated and observed scattering patterns for myoglobin and lysozyme.

  12. Understanding Creep Mechanisms in Graphite with Experiments, Multiscale Simulations, and Modeling

    International Nuclear Information System (INIS)

    2014-01-01

    Disordering mechanisms in graphite have a long history with conflicting viewpoints. Using Raman and x-ray photon spectroscopy, electron microscopy, x-ray diffraction experiments and atomistic modeling and simulations, the current project has developed a fundamental understanding of early-to-late state radiation damage mechanisms in nuclear reactor grade graphite (NBG-18 and PCEA). We show that the topological defects in graphite play an important role under neutron and ion irradiation.

  13. Understanding Creep Mechanisms in Graphite with Experiments, Multiscale Simulations, and Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Eapen, Jacob [North Carolina State Univ., Raleigh, NC (United States); Murty, Korukonda [North Carolina State Univ., Raleigh, NC (United States); Burchell, Timothy [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2014-06-02

    Disordering mechanisms in graphite have a long history with conflicting viewpoints. Using Raman and x-ray photon spectroscopy, electron microscopy, x-ray diffraction experiments and atomistic modeling and simulations, the current project has developed a fundamental understanding of early-to-late state radiation damage mechanisms in nuclear reactor grade graphite (NBG-18 and PCEA). We show that the topological defects in graphite play an important role under neutron and ion irradiation.

  14. Multiphase flow experiments, mathematical modeling and numerical simulation of the water - gas - solute movement

    Science.gov (United States)

    Li, Y.; Ma, X.; Su, N.

    2013-12-01

    The movement of water and solute into and through the vadose zone is, in essence, an issue of immiscible displacement in pore-space network of a soil. Therefore, multiphase flow and transport in porous media, referring to three medium: air, water, and the solute, pose one of the largest unresolved challenges for porous medium fluid seepage. However, this phenomenon has always been largely neglected. It is expected that a reliable analysis model of the multi-phase flow in soil can truly reflect the process of natural movement about the infiltration, which is impossible to be observed directly. In such cases, geophysical applications of the nuclear magnetic resonance (NMR) provides the opportunity to measure the water movements into soils directly over a large scale from tiny pore to regional scale, accordingly enable it available both on the laboratory and on the field. In addition, the NMR provides useful information about the pore space properties. In this study, we proposed both laboratory and field experiments to measure the multi-phase flow parameters, together with optimize the model in computer programming based on the fractional partial differential equations (fPDE). In addition, we establish, for the first time, an infiltration model including solute flowing with water, which has huge influence on agriculture and soil environment pollution. Afterwards, with data collected from experiments, we simulate the model and analyze the spatial variability of parameters. Simulations are also conducted according to the model to evaluate the effects of airflow on water infiltration and other effects such as solute and absorption. It has significant meaning to oxygen irrigation aiming to higher crop yield, and shed more light into the dam slope stability. In summary, our framework is a first-time model added in solute to have a mathematic analysis with the fPDE and more instructive to agriculture activities.

  15. A Green's function method for simulation of time-dependent solute transport and reaction in realistic microvascular geometries.

    Science.gov (United States)

    Secomb, Timothy W

    2016-12-01

    A novel theoretical method is presented for simulating the spatially resolved convective and diffusive transport of reacting solutes between microvascular networks and the surrounding tissues. The method allows for efficient computational solution of problems involving convection and non-linear binding of solutes in blood flowing through microvascular networks with realistic 3D geometries, coupled with transvascular exchange and diffusion and reaction in the surrounding tissue space. The method is based on a Green's function approach, in which the solute concentration distribution in the tissue is expressed as a sum of fields generated by time-varying distributions of discrete sources and sinks. As an example of the application of the method, the washout of an inert diffusible tracer substance from a tissue region perfused by a network of microvessels is simulated, showing its dependence on the solute's transvascular permeability and tissue diffusivity. Exponential decay of the washout concentration is predicted, with rate constants that are about 10-30% lower than the rate constants for a tissue cylinder model with the same vessel length, vessel surface area and blood flow rate per tissue volume. © The authors 2015. Published by Oxford University Press on behalf of the Institute of Mathematics and its Applications. All rights reserved.

  16. Understanding the Future Market for NovaSAR-S Flood Mapping Products Using Data Mining and Simulation

    Science.gov (United States)

    Lavender, Samantha; Haria, Kajal; Cooksley, Geraint; Farman, Alex; Beaton, Thomas

    2016-08-01

    The aim was to understand a future market for NovaSAR-S, with a particular focus on flood mapping, through developing a simple Synthetic Aperture Radar (SAR) simulator that can be used in advance of NovaSAR-S data becoming available.The return signal was determined from a combination of a terrain or elevation model, Envisat S-Band Radar Altimeter (RA)-2, Landsat and CORINE land cover information; allowing for a simulation of a SAR image that's influenced by both the geometry and surface type. The test sites correspond to data from the 2014 AirSAR campaign, and validation is performed by using AirSAR together with Envisat Advanced (ASAR) and Advanced Land Observing Satellite "Daichi" (ALOS) Phased Array type L-Band Synthetic Aperture Radar (PALSAR) data.It's envisaged that the resulting simulated data, and the simulator, will not only aid early understanding of NovaSAR-S, but will also aid the development of flood mapping applications.

  17. Modeling the liquid-liquid interface and the transfer of a solute by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Hayoun, Marc

    1990-11-01

    Molecular Dynamics method and Lennard-Jones potential functions have been employed to model Liquid-Liquid Interfaces. The variation of the miscibilities between the two liquids is obtained by changing the interaction between the two atomic species. The resulting interfaces have a thickness of about three atomic diameters and are stable on the time scale of the simulation. They have been characterized by the density and pressure profiles. The interfacial tension has also been computed and is of the order of magnitude of experimental values. The diffusion process is anisotropic in the interfacial region: the transverse diffusion coefficient (parallelly to the interface) is higher than the normal one. A qualitative explanation of this behaviour is suggested by considering the pressure tensor. The second part of this work, performed by Molecular Dynamics in the canonical ensemble, is devoted to the kinetic study of the transfer of a solute through the interface. A model of a symmetric interface with an atomic solute has been used. The interaction potential between the solute and the solvents has been built in order to obtain an activation barrier to the transfer. We have computed the mean force exerted by the solvent on the solute as a function of its distance to the interface. The resulting mean force potential corresponds to a free energy difference. The height of the energy barrier involved is about 4 kT. The potential energy and entropy profiles have also been calculated and discussed. The diffusion coefficient of the solute has been computed by equilibrium and non-equilibrium methods. We deduced the friction coefficient of the solvent, which is essential to determine the Kramers transmission coefficient. This coefficient is compared to the one obtained by simulation. Finally, the solute transfer rate constant has been calculated. (author) [fr

  18. Simulation and understanding of atomic and molecular quantum crystals

    Science.gov (United States)

    Cazorla, Claudio; Boronat, Jordi

    2017-07-01

    Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids (H2 and CH4 ), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be explained only in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields such as planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals formed by atoms and small molecules, as well as the wide palette of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, structural properties, elasticity, crystalline defects, and the effects of reduced dimensionality are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are the simulation methods of choice, and other quantum simulation approaches (e.g., path-integral molecular dynamics and quantum thermal baths) is provided. The overarching objective of this article is twofold: first, to clarify in which crystals and physical situations the disregard of QNE may incur in important bias and erroneous interpretations. And second, to promote the study and appreciation of QNE, a topic that traditionally has been treated in the context of condensed matter physics, within the broad and interdisciplinary areas of materials science.

  19. Multiphysics Simulation of Welding-Arc and Nozzle-Arc System: Mathematical-Model, Solution-Methodology and Validation

    Science.gov (United States)

    Pawar, Sumedh; Sharma, Atul

    2018-01-01

    This work presents mathematical model and solution methodology for a multiphysics engineering problem on arc formation during welding and inside a nozzle. A general-purpose commercial CFD solver ANSYS FLUENT 13.0.0 is used in this work. Arc formation involves strongly coupled gas dynamics and electro-dynamics, simulated by solution of coupled Navier-Stoke equations, Maxwell's equations and radiation heat-transfer equation. Validation of the present numerical methodology is demonstrated with an excellent agreement with the published results. The developed mathematical model and the user defined functions (UDFs) are independent of the geometry and are applicable to any system that involves arc-formation, in 2D axisymmetric coordinates system. The high-pressure flow of SF6 gas in the nozzle-arc system resembles arc chamber of SF6 gas circuit breaker; thus, this methodology can be extended to simulate arcing phenomenon during current interruption.

  20. Passivation and electrochemical behavior of 316L stainless steel in chlorinated simulated concrete pore solution

    Science.gov (United States)

    Luo, Hong; Su, Huaizhi; Dong, Chaofang; Li, Xiaogang

    2017-04-01

    In this paper, the passivation and electrochemical behavior of 316L stainless steel in chlorinated simulated concrete pore solutions at different pH was evaluated by potentiodynamic measurements, electrochemical impedance spectroscopy. The composition of the passive film and surface morphology were investigated by X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS), and scanning electron microscopy, respectively. The results reveal that metastable pitting susceptibility, stable pitting corrosion, and composition of the passive film are influenced by pH value. After long time immersion, a bilayer structure passive film can be formed in this environment. The appearance of molybdates on the outermost surface layer, further enhancing the stability of the passive film. Moreover, the good pitting corrosion resistance of 316L stainless steel in simulated concrete pore solution without carbonated is mainly due to the presence of high Cr/Fe ratio and molybdates ions within the passive film.

  1. [Structure of crambin in solution, crystal and in the trajectories of molecular dynamics simulations].

    Science.gov (United States)

    Abaturov, L V; Nosova, N G

    2013-01-01

    The mechanisms of the three-dimensional crambin structure alterations in the crystalline environments and in the trajectories of the molecular dynamics simulations in the vacuum and crystal surroundings have been analyzed. In the crystalline state and in the solution the partial regrouping of remote intramolecular packing contacts, involved in the formation and stabilization of the tertiary structure of the crambin molecule, occurs in NMR structures. In the crystalline state it is initiated by the formation of the intermolecular contacts, the conformational influence of its appearance is distributed over the structure. The changes of the conformations and positions of the residues of the loop segments, where the intermolecular contacts of the crystal surroundings are preferably concentrated, are most observable. Under the influence of these contacts the principal change of the regular secondary structure of crambin is taking place: extension of the two-strand beta structure to the three-strand structure with the participation of the single last residue N46 of the C-terminal loop. In comparison with the C-terminal loop the more profound changes are observed in the conformation and the atomic positions of the backbone atoms and in the solvent accessibility of the residues of the interhelical loop. In the solution of the ensemble of the 8 NMR structures relative accessibility to the solvent differs more noticeably also in the region of the loop segments and rather markedly in the interhelical loop. In the crambin cryogenic crystal structures the positions of the atoms of the backbone and/or side chain of 14-18 of 46 residues are discretely disordered. The disorganizations of at least 8 of 14 residues occur directly in the regions of the intermolecular contacts and another 5 residues are disordered indirectly through the intramolecular contacts with the residues of the intermolecular contacts. Upon the molecular dynamics simulation in the vacuum surrounding as in the

  2. Development and applications of the channel network model for simulations of flow and solute transport in fractured rock

    International Nuclear Information System (INIS)

    Gylling, B.

    1997-01-01

    The Channel Network model and its computer implementation, the code CHAN3D, for simulations of fluid flow and transport of solutes have been developed. The tool may be used for performance and safety assessments of deep lying repositories in fractured rocks for nuclear and other hazardous wastes, e.g. chemical wastes. It may also be used to simulate and interpret field experiments of flow and transport in large or small scale. Fluid flow and solute transport in fractured media are of interest in the performance assessment of a repository for hazardous waste, located at depth in crystalline rock, with potential release of solutes. Fluid flow in fractured rock is found to be very unevenly distributed due to the heterogeneity of the medium. The water will seek the easiest path, channels, under a prevailing pressure gradient. Solutes in the flowing water may be transported through preferential paths and migrate from the water in the fractures into the stagnant water in the rock matrix. There, sorbing solutes may be sorbed on the micro surfaces within the matrix. The diffusion into the matrix and the sorption process may significantly retard the transport of species and increase the time available for radionuclide decay. Channelling and matrix diffusion contribute to the dispersion of solutes in the water. Important for performance assessment is that channeling may cause a portion of the solutes to arrive much faster than the rest of the solutes. Simulations of field experiments at the Aespoe Hard Rock Laboratory using the Channel Network model have been performed. The application of the model to the site and the simulation results of the pumping and tracer tests are presented. The results show that the model is capable of describing the hydraulic gradient and of predicting flow rates and tracer transport obtained in the experiments. The data requirements for the Channel Network model have been investigated to determine which data are the most important for predictions

  3. Nitrate-cancrinite precipitation on quartz sand in simulated Hanford tank solutions.

    Science.gov (United States)

    Bickmore, B R; Nagy, K L; Young, J S; Drexler, J W

    2001-11-15

    Caustic NaNO3 solutions containing dissolved Al were reacted with quartz sand at 89 degrees C to simulate possible reactions between leaked nuclear waste and primary subsurface minerals at the U.S. Department of Energy's Hanford site in Washington. Nitrate-cancrinite began to precipitate onto the quartz after 2-10 days, cementing the grains together. Estimates of the equilibrium constant for the precipitation reaction differ for solutions with 0.1 or 1.0 m OH- (log Keq = 30.4 +/- 0.8 and 36.2 +/- 0.6, respectively). The difference in solubility may be attributable to more perfect crystallinity (i.e., fewer stacking faults) in the higher-pH cancrinite structure. This is supported by electron micrographs of crystal morphology and measured rates of Na volatilization under an electron beam. Precipitate crystallinity may affect radionuclide mobility, because stacking faults in the cancrinite structure can diminish its zeolitic cation exchange properties. The precipitation rate near the onset of nucleation depends on the total Al and Si concentrations in solution. The evolution of experimental Si concentrations was modeled by considering the dependence of quartz dissolution rate on AI(OH)4- activity, cancrinite precipitation, and the reduction of reactive surface area of quartz due to coverage by cancrinite.

  4. Hydrogen/deuterium substitution methods: understanding water structure in solution

    International Nuclear Information System (INIS)

    Soper, A.K.

    1993-01-01

    The hydrogen/deuterium substitution method has been used for different applications, such as the short range order between water molecules in a number of different environments (aqueous solutions of organic molecules), or to study the partial structure factors of water at high pressure and temperature. The absolute accuracy that can be obtained remains uncertain, but important qualitative information can be obtained on the local organization of water in aqueous solution. Some recent results with pure water, methanol and dimethyl sulphoxide (DMSO) solutions are presented. It is shown that the short range water structure is not greatly affected by most solutes except at high concentrations and when the solute species has its own distinctive interaction with water (such as a dissolved small ion). 3 figs., 14 refs

  5. Preliminary results from uranium/americium affinity studies under experimental conditions for cesium removal from NPP ''Kozloduy'' simulated wastes solutions

    International Nuclear Information System (INIS)

    Nikiforova, A.; Kinova, L.; Peneva, C.; Taskaeva, I.; Petrova, P.

    2005-01-01

    We use the approach described by Westinghouse Savannah River Company using ammonium molybdophosphate (AMP) to remove elevated concentrations of radioactive cesium to facilitate handling waste samples from NPP K ozloduy . Preliminary series of tests were carried out to determine the exact conditions for sufficient cesium removal from five simulated waste solutions with concentrations of compounds, whose complexing power complicates any subsequent processing. Simulated wastes solutions contain high concentrations of nitrates, borates, H 2 C 2 O 4 , ethylenediaminetetraacetate (EDTA) and Citric acid, according to the composition of the real waste from the NPP. On this basis a laboratory treatment protocol was created. This experiment is a preparation for the analysis of real waste samples. In this sense the results are preliminary. Unwanted removal of non-cesium radioactive species from simulated waste solutions was studied with gamma spectrometry with the aim to find a compromise between on the one hand the AMP effectiveness and on the other hand unwanted affinity to AMP of Uranium and Americium. Success for the treatment protocol is defined by proving minimal uptake of U and Am, while at the same time demonstrating good removal effectiveness through the use of AMP. Uptake of U and Am were determined as influenced by oxidizing agents at nitric acid concentrations, proposed by Savannah River National laboratory. It was found that AMP does not significantly remove U and Am when concentration of oxidizing agents is more than 0.1M for simulated waste solutions and for contact times inherent in laboratory treatment protocol. Uranium and Americium affinity under experimental conditions for cesium removal were evaluated from gamma spectrometric data. Results are given for the model experiment and an approach for the real waste analysis is chosen. Under our experimental conditions simulated wastes solutions showed minimal affinity to AMP when U and Am are most probably in

  6. Understanding the ice nucleation characteristics of feldspars suspended in solution

    Science.gov (United States)

    Kumar, Anand; Marcolli, Claudia; Kaufmann, Lukas; Krieger, Ulrich; Peter, Thomas

    2017-04-01

    Freezing of liquid droplets and subsequent ice crystal growth affects optical properties of clouds and precipitation. Field measurements show that ice formation in cumulus and stratiform clouds begins at temperatures much warmer than those associated with homogeneous ice nucleation in pure water, which is ascribed to heterogeneous ice nucleation occurring on the foreign surfaces of ice nuclei (IN). Various insoluble particles such as mineral dust, soot, metallic particles, volcanic ash, or primary biological particles have been suggested as IN. Among these the suitability of mineral dusts is best established. The ice nucleation ability of mineral dust particles may be modified when secondary organic or inorganic substances are accumulating on the dust during atmospheric transport. If the coating is completely wetting the mineral dust particles, heterogeneous ice nucleation occurs in immersion mode also below 100 % RH. A previous study by Zobrist et al. (2008) Arizona test dust, silver iodide, nonadecanol and silicon dioxide suspensions in various solutes showed reduced ice nucleation efficiency (in immersion mode) of the particles. Though it is still quite unclear how surface modifications and coatings influence the ice nucleation activity of the components present in natural dust particles at a microphysical scale. To improve our understanding how solute and mineral dust particle surface interaction, we run freezing experiments using a differential scanning calorimeter (DSC) with microcline, sanidine, plagioclase, kaolinite and quartz particles suspended in pure water and solutions containing ammonia, ammonium bisulfate, ammonium sulfate, ammonium chloride, ammonium nitrate, potassium chloride, potassium sulfate, sodium sulfate and sulfuric acid. Methodology Suspensions of mineral dust samples (2 - 5 wt%) are prepared in water with varying solute concentrations (0 - 15 wt%). 20 vol% of this suspension plus 80 vol% of a mixture of 95 wt% mineral oil (Aldrich

  7. Pareto Optimal Solutions for Network Defense Strategy Selection Simulator in Multi-Objective Reinforcement Learning

    Directory of Open Access Journals (Sweden)

    Yang Sun

    2018-01-01

    Full Text Available Using Pareto optimization in Multi-Objective Reinforcement Learning (MORL leads to better learning results for network defense games. This is particularly useful for network security agents, who must often balance several goals when choosing what action to take in defense of a network. If the defender knows his preferred reward distribution, the advantages of Pareto optimization can be retained by using a scalarization algorithm prior to the implementation of the MORL. In this paper, we simulate a network defense scenario by creating a multi-objective zero-sum game and using Pareto optimization and MORL to determine optimal solutions and compare those solutions to different scalarization approaches. We build a Pareto Defense Strategy Selection Simulator (PDSSS system for assisting network administrators on decision-making, specifically, on defense strategy selection, and the experiment results show that the Satisficing Trade-Off Method (STOM scalarization approach performs better than linear scalarization or GUESS method. The results of this paper can aid network security agents attempting to find an optimal defense policy for network security games.

  8. Intuitive Understanding of Solutions of Partially Differential Equations

    Science.gov (United States)

    Kobayashi, Y.

    2008-01-01

    This article uses diagrams that help the observer see how solutions of the wave equation and heat conduction equation are obtained. The analytical approach cannot necessarily show the mechanisms of the key to the solution without transforming the differential equation into a more convenient form by separation of variables. The visual clues based…

  9. Proteins in solution: Fractal surfaces in solutions

    Directory of Open Access Journals (Sweden)

    R. Tscheliessnig

    2016-02-01

    Full Text Available The concept of the surface of a protein in solution, as well of the interface between protein and 'bulk solution', is introduced. The experimental technique of small angle X-ray and neutron scattering is introduced and described briefly. Molecular dynamics simulation, as an appropriate computational tool for studying the hydration shell of proteins, is also discussed. The concept of protein surfaces with fractal dimensions is elaborated. We finish by exposing an experimental (using small angle X-ray scattering and a computer simulation case study, which are meant as demonstrations of the possibilities we have at hand for investigating the delicate interfaces that connect (and divide protein molecules and the neighboring electrolyte solution.

  10. Effect of Inquiry-Based Computer Simulation Modeling on Pre-Service Teachers' Understanding of Homeostasis and Their Perceptions of Design Features

    Science.gov (United States)

    Chabalengula, Vivien; Fateen, Rasheta; Mumba, Frackson; Ochs, Laura Kathryn

    2016-01-01

    This study investigated the effect of an inquiry-based computer simulation modeling (ICoSM) instructional approach on pre-service science teachers' understanding of homeostasis and its related concepts, and their perceived design features of the ICoSM and simulation that enhanced their conceptual understanding of these concepts. Fifty pre-service…

  11. Analytical solution and numerical simulation of the liquid nitrogen freezing-temperature field of a single pipe

    Science.gov (United States)

    Cai, Haibing; Xu, Liuxun; Yang, Yugui; Li, Longqi

    2018-05-01

    Artificial liquid nitrogen freezing technology is widely used in urban underground engineering due to its technical advantages, such as simple freezing system, high freezing speed, low freezing temperature, high strength of frozen soil, and absence of pollution. However, technical difficulties such as undefined range of liquid nitrogen freezing and thickness of frozen wall gradually emerge during the application process. Thus, the analytical solution of the freezing-temperature field of a single pipe is established considering the freezing temperature of soil and the constant temperature of freezing pipe wall. This solution is then applied in a liquid nitrogen freezing project. Calculation results show that the radius of freezing front of liquid nitrogen is proportional to the square root of freezing time. The radius of the freezing front also decreases with decreased the freezing temperature, and the temperature gradient of soil decreases with increased distance from the freezing pipe. The radius of cooling zone in the unfrozen area is approximately four times the radius of the freezing front. Meanwhile, the numerical simulation of the liquid nitrogen freezing-temperature field of a single pipe is conducted using the Abaqus finite-element program. Results show that the numerical simulation of soil temperature distribution law well agrees with the analytical solution, further verifies the reliability of the established analytical solution of the liquid nitrogen freezing-temperature field of a single pipe.

  12. Stability of subsystem solutions in agent-based models

    Science.gov (United States)

    Perc, Matjaž

    2018-01-01

    The fact that relatively simple entities, such as particles or neurons, or even ants or bees or humans, give rise to fascinatingly complex behaviour when interacting in large numbers is the hallmark of complex systems science. Agent-based models are frequently employed for modelling and obtaining a predictive understanding of complex systems. Since the sheer number of equations that describe the behaviour of an entire agent-based model often makes it impossible to solve such models exactly, Monte Carlo simulation methods must be used for the analysis. However, unlike pairwise interactions among particles that typically govern solid-state physics systems, interactions among agents that describe systems in biology, sociology or the humanities often involve group interactions, and they also involve a larger number of possible states even for the most simplified description of reality. This begets the question: when can we be certain that an observed simulation outcome of an agent-based model is actually stable and valid in the large system-size limit? The latter is key for the correct determination of phase transitions between different stable solutions, and for the understanding of the underlying microscopic processes that led to these phase transitions. We show that a satisfactory answer can only be obtained by means of a complete stability analysis of subsystem solutions. A subsystem solution can be formed by any subset of all possible agent states. The winner between two subsystem solutions can be determined by the average moving direction of the invasion front that separates them, yet it is crucial that the competing subsystem solutions are characterised by a proper composition and spatiotemporal structure before the competition starts. We use the spatial public goods game with diverse tolerance as an example, but the approach has relevance for a wide variety of agent-based models.

  13. A closed-loop forward osmosis-nanofiltration hybrid system: Understanding process implications through full-scale simulation

    KAUST Repository

    Phuntsho, Sherub

    2016-12-30

    This study presents simulation of a closed-loop forward osmosis (FO)-nanofiltration (NF) hybrid system using fertiliser draw solution (DS) based on thermodynamic mass balance in a full-scale system neglecting the non-idealities such as finite membrane area that may exist in a real process. The simulation shows that the DS input parameters such as initial concentrations and its flow rates cannot be arbitrarily selected for a plant with defined volume output. For a fixed FO-NF plant capacity and feed concentration, the required initial DS flow rate varies inversely with the initial DS concentration or vice-versa. The net DS mass flow rate, a parameter constant for a fixed plant capacity but that increases linearly with the plant capacity and feed concentration, is the most important operational parameter of a closed-loop system. Increasing either of them or both increases the mass flow rate to the system directly affecting the final concentration of the diluted DS with direct energy implications to the NF process. Besides, the initial DS concentration and flow rates are also limited by the optimum recovery rates at which NF process can be operated which otherwise also have direct implications to the NF energy. This simulation also presents quantitative analysis of the reverse diffusion of fertiliser nutrients towards feed brine and the gradual accumulation of feed solutes within the closed system.

  14. Graph Theory and Ion and Molecular Aggregation in Aqueous Solutions

    Science.gov (United States)

    Choi, Jun-Ho; Lee, Hochan; Choi, Hyung Ran; Cho, Minhaeng

    2018-04-01

    In molecular and cellular biology, dissolved ions and molecules have decisive effects on chemical and biological reactions, conformational stabilities, and functions of small to large biomolecules. Despite major efforts, the current state of understanding of the effects of specific ions, osmolytes, and bioprotecting sugars on the structure and dynamics of water H-bonding networks and proteins is not yet satisfactory. Recently, to gain deeper insight into this subject, we studied various aggregation processes of ions and molecules in high-concentration salt, osmolyte, and sugar solutions with time-resolved vibrational spectroscopy and molecular dynamics simulation methods. It turns out that ions (or solute molecules) have a strong propensity to self-assemble into large and polydisperse aggregates that affect both local and long-range water H-bonding structures. In particular, we have shown that graph-theoretical approaches can be used to elucidate morphological characteristics of large aggregates in various aqueous salt, osmolyte, and sugar solutions. When ion and molecular aggregates in such aqueous solutions are treated as graphs, a variety of graph-theoretical properties, such as graph spectrum, degree distribution, clustering coefficient, minimum path length, and graph entropy, can be directly calculated by considering an ensemble of configurations taken from molecular dynamics trajectories. Here we show percolating behavior exhibited by ion and molecular aggregates upon increase in solute concentration in high solute concentrations and discuss compelling evidence of the isomorphic relation between percolation transitions of ion and molecular aggregates and water H-bonding networks. We anticipate that the combination of graph theory and molecular dynamics simulation methods will be of exceptional use in achieving a deeper understanding of the fundamental physical chemistry of dissolution and in describing the interplay between the self-aggregation of solute

  15. Graph Theory and Ion and Molecular Aggregation in Aqueous Solutions.

    Science.gov (United States)

    Choi, Jun-Ho; Lee, Hochan; Choi, Hyung Ran; Cho, Minhaeng

    2018-04-20

    In molecular and cellular biology, dissolved ions and molecules have decisive effects on chemical and biological reactions, conformational stabilities, and functions of small to large biomolecules. Despite major efforts, the current state of understanding of the effects of specific ions, osmolytes, and bioprotecting sugars on the structure and dynamics of water H-bonding networks and proteins is not yet satisfactory. Recently, to gain deeper insight into this subject, we studied various aggregation processes of ions and molecules in high-concentration salt, osmolyte, and sugar solutions with time-resolved vibrational spectroscopy and molecular dynamics simulation methods. It turns out that ions (or solute molecules) have a strong propensity to self-assemble into large and polydisperse aggregates that affect both local and long-range water H-bonding structures. In particular, we have shown that graph-theoretical approaches can be used to elucidate morphological characteristics of large aggregates in various aqueous salt, osmolyte, and sugar solutions. When ion and molecular aggregates in such aqueous solutions are treated as graphs, a variety of graph-theoretical properties, such as graph spectrum, degree distribution, clustering coefficient, minimum path length, and graph entropy, can be directly calculated by considering an ensemble of configurations taken from molecular dynamics trajectories. Here we show percolating behavior exhibited by ion and molecular aggregates upon increase in solute concentration in high solute concentrations and discuss compelling evidence of the isomorphic relation between percolation transitions of ion and molecular aggregates and water H-bonding networks. We anticipate that the combination of graph theory and molecular dynamics simulation methods will be of exceptional use in achieving a deeper understanding of the fundamental physical chemistry of dissolution and in describing the interplay between the self-aggregation of solute

  16. A Cost Effective Solution for Development Environment for Data Acquisition, Monitoring and Simulation of PLC Controlled Applications

    Directory of Open Access Journals (Sweden)

    O. Bjelica

    2014-06-01

    Full Text Available It is very important to test and monitor the operation of Programmable Logic Controller (PLC in real time (online. Nowadays, conventional, but expensive monitoring systems for PLCs, such as Supervisory Control and Data Acquisition (SCADA systems, software and hardware simulators (or debuggers, are widely used. This paper proposes a user friendly and cost-effective development environment for monitoring, data acquisition and online simulation of applications with PLC. The purpose of this solution is to simulate the process which is controlled by the PLC. The performances of the proposed development environment are presented on the examples of washing machine and dishwasher simulators.

  17. Two-dimensional numerical simulation of the effect of single event burnout for n-channel VDMOSFET

    International Nuclear Information System (INIS)

    Guo Hongxia; Chen Yusheng; Wang Wei; Zhao Jinlong; Zhang Yimen; Zhou Hui

    2004-01-01

    2D MEDICI simulator is used to investigate the effect of Single Event Burnout (SEB) for n-channel power VDMOSFETs. The simulation results are consistent with experimental results which have been published. The simulation results are of great interest for a better understanding of the occurrence of events. The effects of the minority carrier lifetime in the base region, the base width and the emitter doping density on SEB susceptibility are verified. Some hardening solutions to SEB are provided. The work shows that the 2D simulator MEDICI is an useful tool for burnout prediction and for the evaluation of hardening solutions. (authors)

  18. Understanding diffusion of intrinsically disordered proteins in polymer solutions: A disorder plus collapse model

    Directory of Open Access Journals (Sweden)

    Juan Wang

    2017-11-01

    Full Text Available Understanding diffusion of intrinsically disordered proteins (IDPs under crowded environments is of ubiquitous importance to modelling related dynamics in biological systems. In the present work, we proposed a theoretical framework to study the diffusion behavior of IDPs in polymer solutions. IDP is modeled as an ensemble of particles with a wide range of gyration radius subject to Flory-Fisk distribution, where the collapse effect which leads to the shrink of IDP due to polymer crowding is included. The diffusion coefficient of IDP is calculated as the average, denoted by 〈D〉, over the values of the particle samples. By properly incorporating the scaling relations for diffusion coefficient of nanoparticle (NP in polymer solutions, we are able to evaluate 〈D〉 straightforwardly and reveal the disorder and collapse effects on IDP’s diffusion in an explicit manner. Particular attentions are paid on comparison between the diffusion coefficient of an IDP and that of a NP. Results demonstrate that both disorder and collapse can enhance IDP diffusion rate. Our analysis shows that the crossover behavior reported by experiments can be actually a general phenomenon, namely, while a NP with smaller size than that of an IDP diffuses faster in simple solutions, the IDP may become the faster one under crowded conditions. We apply our theory to analyze the diffusion of several types of IDP in a few different polymer solutions. Good agreements between the theoretical results and the experimental data are obtained.

  19. Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations

    Science.gov (United States)

    Jaffe, Richard; Han, Jie; Matsuda, Tsunetoshi; Yoon, Do; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Confirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.

  20. Atomistic simulations of nanocrystalline U0.5Th0.5O2 solid solution under uniaxial tension

    Directory of Open Access Journals (Sweden)

    Hongxing Xiao

    2017-12-01

    Full Text Available Molecular dynamics simulations were performed to investigate the uniaxial tensile properties of nanocrystalline U0.5Th0.5O2 solid solution with the Born–Mayer–Huggins potential. The results indicated that the elastic modulus increased linearly with the density relative to a single crystal, but decreased with increasing temperature. The simulated nanocrystalline U0.5Th0.5O2 exhibited a breakdown in the Hall–Petch relation with mean grain size varying from 3.0 nm to 18.0 nm. Moreover, the elastic modulus of U1-yThyO2 solid solutions with different content of thorium at 300 K was also studied and the results accorded well with the experimental data available in the literature. In addition, the fracture mode of nanocrystalline U0.5Th0.5O2 was inclined to be ductile because the fracture behavior was preceded by some moderate amount of plastic deformation, which is different from what has been seen earlier in simulations of pure UO2.

  1. Pore-scale and Continuum Simulations of Solute Transport Micromodel Benchmark Experiments

    Energy Technology Data Exchange (ETDEWEB)

    Oostrom, Martinus; Mehmani, Yashar; Romero Gomez, Pedro DJ; Tang, Y.; Liu, H.; Yoon, Hongkyu; Kang, Qinjun; Joekar Niasar, Vahid; Balhoff, Matthew; Dewers, T.; Tartakovsky, Guzel D.; Leist, Emily AE; Hess, Nancy J.; Perkins, William A.; Rakowski, Cynthia L.; Richmond, Marshall C.; Serkowski, John A.; Werth, Charles J.; Valocchi, Albert J.; Wietsma, Thomas W.; Zhang, Changyong

    2016-08-01

    Four sets of micromodel nonreactive solute transport experiments were conducted with flow velocity, grain diameter, pore-aspect ratio, and flow focusing heterogeneity as the variables. The data sets were offered to pore-scale modeling groups to test their simulators. Each set consisted of two learning experiments, for which all results was made available, and a challenge experiment, for which only the experimental description and base input parameters were provided. The experimental results showed a nonlinear dependence of the dispersion coefficient on the Peclet number, a negligible effect of the pore-aspect ratio on transverse mixing, and considerably enhanced mixing due to flow focusing. Five pore-scale models and one continuum-scale model were used to simulate the experiments. Of the pore-scale models, two used a pore-network (PN) method, two others are based on a lattice-Boltzmann (LB) approach, and one employed a computational fluid dynamics (CFD) technique. The learning experiments were used by the PN models to modify the standard perfect mixing approach in pore bodies into approaches to simulate the observed incomplete mixing. The LB and CFD models used these experiments to appropriately discretize the grid representations. The continuum model use published non-linear relations between transverse dispersion coefficients and Peclet numbers to compute the required dispersivity input values. Comparisons between experimental and numerical results for the four challenge experiments show that all pore-scale models were all able to satisfactorily simulate the experiments. The continuum model underestimated the required dispersivity values and, resulting in less dispersion. The PN models were able to complete the simulations in a few minutes, whereas the direct models needed up to several days on supercomputers to resolve the more complex problems.

  2. Understanding the discrete element method simulation of non-spherical particles for granular and multi-body systems

    CERN Document Server

    Matuttis, Hans-Georg

    2014-01-01

    Gives readers a more thorough understanding of DEM and equips researchers for independent work and an ability to judge methods related to simulation of polygonal particles Introduces DEM from the fundamental concepts (theoretical mechanics and solidstate physics), with 2D and 3D simulation methods for polygonal particlesProvides the fundamentals of coding discrete element method (DEM) requiring little advance knowledge of granular matter or numerical simulationHighlights the numerical tricks and pitfalls that are usually only realized after years of experience, with relevant simple experiment

  3. Analyst-to-Analyst Variability in Simulation-Based Prediction

    Energy Technology Data Exchange (ETDEWEB)

    Glickman, Matthew R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Romero, Vicente J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-02-01

    This report describes findings from the culminating experiment of the LDRD project entitled, "Analyst-to-Analyst Variability in Simulation-Based Prediction". For this experiment, volunteer participants solving a given test problem in engineering and statistics were interviewed at different points in their solution process. These interviews are used to trace differing solutions to differing solution processes, and differing processes to differences in reasoning, assumptions, and judgments. The issue that the experiment was designed to illuminate -- our paucity of understanding of the ways in which humans themselves have an impact on predictions derived from complex computational simulations -- is a challenging and open one. Although solution of the test problem by analyst participants in this experiment has taken much more time than originally anticipated, and is continuing past the end of this LDRD, this project has provided a rare opportunity to explore analyst-to-analyst variability in significant depth, from which we derive evidence-based insights to guide further explorations in this important area.

  4. Molecular dynamics simulations of lysozyme in water/sugar solutions

    Energy Technology Data Exchange (ETDEWEB)

    Lerbret, A. [Department of Food Science, Cornell University, 101 Stocking Hall, Ithaca, NY 14853 (United States); Affouard, F. [Laboratoire de Dynamique et Structure des Materiaux Moleculaires, UMR CNRS 8024, Universite Lille I, 59655 Villeneuve d' Ascq Cedex (France)], E-mail: frederic.affouard@univ-lille1.fr; Bordat, P. [Laboratoire de Chimie Theorique et de Physico-Chimie Moleculaire, UMR 5624, Universite de Pau et des Pays de l' Adour, 64000 Pau (France); Hedoux, A.; Guinet, Y.; Descamps, M. [Laboratoire de Dynamique et Structure des Materiaux Moleculaires, UMR CNRS 8024, Universite Lille I, 59655 Villeneuve d' Ascq Cedex (France)

    2008-04-18

    Structural and dynamical properties of the solvent at the protein/solvent interface have been investigated by molecular dynamics simulations of lysozyme in trehalose, maltose and sucrose solutions. Results are discussed in the framework of the bioprotection phenomena. The analysis of the relative concentration of water oxygen atoms around lysozyme suggests that lysozyme is preferentially hydrated. When comparing the three sugars, trehalose is seen more excluded than maltose and sucrose. The preferential exclusion of sugars from the protein surface induces some differences in the behavior of trehalose and maltose, particularly at 50 and 60 wt% concentrations, that are not observed experimentally in binary sugar/mixtures. The dynamical slowing down of the solvent is suggested to mainly arise from the homogeneity of the water/sugar matrices controlled by the percolation of the sugar hydrogen bonds networks. Furthermore, lysozyme strongly increases relaxation times of solvent molecules at the protein/solvent interface.

  5. Simulating charge transport to understand the spectral response of Swept Charge Devices

    Science.gov (United States)

    Athiray, P. S.; Sreekumar, P.; Narendranath, S.; Gow, J. P. D.

    2015-11-01

    Context. Swept Charge Devices (SCD) are novel X-ray detectors optimized for improved spectral performance without any demand for active cooling. The Chandrayaan-1 X-ray Spectrometer (C1XS) experiment onboard the Chandrayaan-1 spacecraft used an array of SCDs to map the global surface elemental abundances on the Moon using the X-ray fluorescence (XRF) technique. The successful demonstration of SCDs in C1XS spurred an enhanced version of the spectrometer on Chandrayaan-2 using the next-generation SCD sensors. Aims: The objective of this paper is to demonstrate validation of a physical model developed to simulate X-ray photon interaction and charge transportation in a SCD. The model helps to understand and identify the origin of individual components that collectively contribute to the energy-dependent spectral response of the SCD. Furthermore, the model provides completeness to various calibration tasks, such as generating spectral matrices (RMFs - redistribution matrix files), estimating efficiency, optimizing event selection logic, and maximizing event recovery to improve photon-collection efficiency in SCDs. Methods: Charge generation and transportation in the SCD at different layers related to channel stops, field zones, and field-free zones due to photon interaction were computed using standard drift and diffusion equations. Charge collected in the buried channel due to photon interaction in different volumes of the detector was computed by assuming a Gaussian radial profile of the charge cloud. The collected charge was processed further to simulate both diagonal clocking read-out, which is a novel design exclusive for SCDs, and event selection logic to construct the energy spectrum. Results: We compare simulation results of the SCD CCD54 with measurements obtained during the ground calibration of C1XS and clearly demonstrate that our model reproduces all the major spectral features seen in calibration data. We also describe our understanding of interactions at

  6. VM-based infrastructure for simulating different cluster and storage solutions in ATLAS

    CERN Document Server

    KUTOUSKI, M; The ATLAS collaboration; PETROSYAN, A; KADOCHNIKOV, I; BELOV, S; KORENKOV, V

    2012-01-01

    The current ATLAS Tier3 infrastructure consists of a variety of sites of different sizes and with a mix of local resource management systems (LRMS) and mass storage system (MSS) implementations. The Tier3 monitoring suite, having been developed in order to satisfy the needs of Tier3 site administrators and to aggregate Tier3 monitoring information on the global VO level, needs to be validated for various combinations of LRMS and MSS solutions along with the corresponding Ganglia and/or Nagios plugins. For this purpose the Testbed infrastructure, which allows simulation of various computational cluster and storage solutions, had been set up at JINR (Dubna). This infrastructure provides the ability to run testbeds with various LRMS and MSS implementations, and with the capability to quickly redeploy particular testbeds or their components. Performance of specific components is not a critical issue for development and validation, whereas easy management and deployment are crucial. Therefore virtual machines were...

  7. Experimental simulation: using generative modelling and palaeoecological data to understand human-environment interactions

    Directory of Open Access Journals (Sweden)

    George Perry

    2016-10-01

    Full Text Available The amount of palaeoecological information available continues to grow rapidly, providing improved descriptions of the dynamics of past ecosystems and enabling them to be seen from new perspectives. At the same time, there has been concern over whether palaeoecological enquiry needs to move beyond descriptive inference to a more hypothesis-focussed or experimental approach; however, the extent to which conventional hypothesis-driven scientific frameworks can be applied to historical contexts (i.e., the past is the subject of ongoing debate. In other disciplines concerned with human-environment interactions, including physical geography and archaeology, there has been growing use of generative simulation models, typified by agent-based approaches. Generative modelling encourages counter-factual questioning (what if…?, a mode of argument that is particularly important in systems and time-periods, such as the Holocene and now the Anthropocene, where the effects of humans and other biophysical processes are deeply intertwined. However, palaeoecologically focused simulation of the dynamics of the ecosystems of the past either seems to be conducted to assess the applicability of some model to the future or treats humans simplistically as external forcing factors. In this review we consider how generative simulation-modelling approaches could contribute to our understanding of past human-environment interactions. We consider two key issues: the need for null models for understanding past dynamics and the need to be able learn more from pattern-based analysis. In this light, we argue that there is considerable scope for palaeocology to benefit from developments in generative models and their evaluation. We discuss the view that simulation is a form of experiment and, by using case studies, consider how the many patterns available to palaeoecologists can support model evaluation in a way that moves beyond simplistic pattern-matching and how such models

  8. MO-D-PinS Room/Hall E-00: MR Simulation

    International Nuclear Information System (INIS)

    2016-01-01

    MRI, with its excellent soft tissue contrast and its ability to provide physiological as well as anatomical information, is becoming increasingly used in radiation therapy for treatment planning, image-guided radiation therapy, and treatment evaluation. This session will explore solutions to integrating MRI into the simulation process. Obstacles for using MRI for simulation include distortions and artifacts, image acquisition speed, complexity of imaging techniques, and lack of electron density information. Partners in Solutions presents vendor representatives who will present their approaches to meeting these challenges and others. An increased awareness of how MRI simulation works will allow physicists to better understand and use this powerful technique. The speakers are all employees who are presenting information about their company’s products.

  9. MO-D-PinS Room/Hall E-00: MR Simulation

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2016-06-15

    MRI, with its excellent soft tissue contrast and its ability to provide physiological as well as anatomical information, is becoming increasingly used in radiation therapy for treatment planning, image-guided radiation therapy, and treatment evaluation. This session will explore solutions to integrating MRI into the simulation process. Obstacles for using MRI for simulation include distortions and artifacts, image acquisition speed, complexity of imaging techniques, and lack of electron density information. Partners in Solutions presents vendor representatives who will present their approaches to meeting these challenges and others. An increased awareness of how MRI simulation works will allow physicists to better understand and use this powerful technique. The speakers are all employees who are presenting information about their company’s products.

  10. Nanoscale Stress-Corrosion of Geomaterials in Aqueous Solutions

    Science.gov (United States)

    Criscenti, L. J.; Rimsza, J. M.; Matteo, E. N.; Jones, R. E.

    2017-12-01

    Predicting subcritical crack propagation in low-permeability geo-materials is an unsolved problem crucial to assessing shale caprocks at CO2 sequestration sites, and controlling fracturing for gas and oil extraction. Experiments indicate that chemical reactions at fluid-material interfaces play a major role in subcritical crack growth by weakening the material and altering crack nucleation and growth rates. However, understanding subsurface fracture has been hindered by a lack of understanding of the mechanisms relating chemical environment to mechanical outcome, and a lack of capability directly linking atomistic insight to macroscale observables. We are using both molecular simulation and experiment to develop an atomistic-level understanding of the chemical-mechanical coupling that controls subcritical crack propagation. We are investigating fracture of isotropic silica glass in different environments (air, distilled water, and Na+-rich solutions) and will extend our research to include clay minerals in shales. Molecular simulations are performed with ReaxFF, a reactive force field that allows for explicit modeling of bond breaking and formation processes during crack propagation. A coarse-graining method produces calculated fracture toughness values from the atomistic data. We are performing double cleavage drilled compression (DCDC) experiments in aqueous environmental chambers and monitoring crack propagation with either a confocal or atomic force microscope. Our results show that silica fracture toughness decreases as the environment changes from air to distilled water to Na+-rich solutions. These results suggest that our newly developed computational and experimental techniques can be used to investigate the impact of fluid composition on crack growth in geo-materials and that we will be able to use these methods to understand coupled chemo-mechanical processes and predict crack propagation in shale minerals. Sandia National Laboratories is a multimission

  11. [Effect of simulated inorganic anion leaching solution of electroplating sludge on the bioactivity of Acidithiobacillus ferrooxidans].

    Science.gov (United States)

    Chen, Yan; Huang, Fang; Xie, Xin-Yuan

    2014-04-01

    An Acidithiobacillus ferrooxidans strain WZ-1 (GenBank sequence number: JQ968461) was used as the research object. The effects of Cl-, NO3-, F- and 4 kinds of simulated inorganic anions leaching solutions of electroplating sludge on the bioactivity of Fe2+ oxidation and apparent respiratory rate of WZ-1 were investigated. The results showed that Cl-, NO3(-)- didn't have any influence on the bioactivity of WZ-1 at concentrations of 5.0 g x L(-1), 1.0 g x L(-1), respectively. WZ-1 showed tolerance to high levels of Cl- and NO3- (about 10.0 g x L(-1), 5.0 g x L(-1), respectively), but it had lower tolerance to F- (25 mg x L(-1)). Different kinds of simulated inorganic anions leaching solutions of electroplating sludge had significant differences in terms of their effects on bioactivity of WZ-1 with a sequence of Cl-/NO3(-)/F(-) > or = NO3(-)/F(-) > Cl-/F(-) > Cl(-)/NO3(-).

  12. A simulation study of homogeneous ice nucleation in supercooled salty water

    Science.gov (United States)

    Soria, Guiomar D.; Espinosa, Jorge R.; Ramirez, Jorge; Valeriani, Chantal; Vega, Carlos; Sanz, Eduardo

    2018-06-01

    We use computer simulations to investigate the effect of salt on homogeneous ice nucleation. The melting point of the employed solution model was obtained both by direct coexistence simulations and by thermodynamic integration from previous calculations of the water chemical potential. Using a seeding approach, in which we simulate ice seeds embedded in a supercooled aqueous solution, we compute the nucleation rate as a function of temperature for a 1.85 NaCl mol per water kilogram solution at 1 bar. To improve the accuracy and reliability of our calculations, we combine seeding with the direct computation of the ice-solution interfacial free energy at coexistence using the Mold Integration method. We compare the results with previous simulation work on pure water to understand the effect caused by the solute. The model captures the experimental trend that the nucleation rate at a given supercooling decreases when adding salt. Despite the fact that the thermodynamic driving force for ice nucleation is higher for salty water for a given supercooling, the nucleation rate slows down with salt due to a significant increase of the ice-fluid interfacial free energy. The salty water model predicts an ice nucleation rate that is in good agreement with experimental measurements, bringing confidence in the predictive ability of the model. We expect that the combination of state-of-the-art simulation methods here employed to study ice nucleation from solution will be of much use in forthcoming numerical investigations of crystallization in mixtures.

  13. VM-based infrastructure for simulating different cluster and storage solutions used on ATLAS Tier-3 sites

    International Nuclear Information System (INIS)

    Belov, S; Kadochnikov, I; Korenkov, V; Kutouski, M; Oleynik, D; Petrosyan, A

    2012-01-01

    The current ATLAS Tier-3 infrastructure consists of a variety of sites of different sizes and with a mix of local resource management systems (LRMS) and mass storage system (MSS) implementations. The Tier-3 monitoring suite, having been developed in order to satisfy the needs of Tier-3 site administrators and to aggregate Tier-3 monitoring information on the global VO level, needs to be validated for various combinations of LRMS and MSS solutions along with the corresponding Ganglia plugins. For this purpose the testbed infrastructure, which allows simulation of various computational cluster and storage solutions, had been set up at JINR (Dubna, Russia). This infrastructure provides the ability to run testbeds with various LRMS and MSS implementations, and with the capability to quickly redeploy particular testbeds or their components. Performance of specific components is not a critical issue for development and validation, whereas easy management and deployment are crucial. Therefore virtual machines were chosen for implementation of the validation infrastructure which, though initially developed for Tier-3 monitoring project, can be exploited for other purposes. Load generators for simulation of the computing activities at the farm were developed as a part of this task. The paper will cover concrete implementation, including deployment scenarios, hypervisor details and load simulators.

  14. Simulating the reactions of CO2 in aqueous monoethanolamine solution by reaction ensemble Monte Carlo using the continuous fractional component method

    NARCIS (Netherlands)

    Balaji, S.P.; Gangarapu, S.; Ramdin, M.; Torres-Knoop, A.; Zuilhof, H.; Goetheer, E.L.V.; Dubbeldam, D.; Vlugt, T.J.H.

    2015-01-01

    Molecular simulations were used to compute the equilibrium concentrations of the different species in CO2/monoethanolamine solutions for different CO2 loadings. Simulations were performed in the Reaction Ensemble using the continuous fractional component Monte Carlo method at temperatures of 293,

  15. Ammonia and carbon dioxide regeneration from multicomponent solutions: II - Simulation and analysis of results

    Directory of Open Access Journals (Sweden)

    Jotanović Milovan B.

    2002-01-01

    Full Text Available This study describes the simulation of the technological process of NH3 and CO2 regeneration from the multicomponent solution NH3-CO2-NaCl-NH4Cl, based on a developed mathematical model of the process. All the parameters of the technological process were obtained from the simulation, and they represent the mass flow rates as well as the physical and chemical properties (pressure, temperature,.. of all the flows shown on the process flowsheet. The calculation of numerous variations of the process also enabled the analysis and establishment for a relation between the crucial process variables and the steam and liquid phase supply. These relations are important for the absorption-desorption process of synthesis, operating process analysis and process control.

  16. Analysis of Discharged Gas from Incinerator using Simulated Organic Solution

    International Nuclear Information System (INIS)

    Kim, Seungil; Kim, Hyunki; Heo, Jun; Kang, Dukwon; Kim, Yunbok; Kwon, Youngbock

    2014-01-01

    Korea has no experience of treatment of RI organic waste and appropriate measures for treatment of organic waste did not suggested. RI organic wastes which are occurring in KOREA are stored at the RI waste storage building of KORAD. But they can't no more receive the RI organic waste because the storage facility for RI organic waste was saturated with these organic wastes. In case of Japan, they recognized the dangerousness of long-term storage for RI organic wastes. In case of Korea, the released concentration of gaseous pollutant from the incinerator is regulated by attached table No.1 of the Notification No. 2012-60 of Nuclear Safety Commission and attached table No.8 of Clean Air Conservation Act. And the dioxin from the incinerator is regulated by attached table No.3 of Persistent Organic Pollutants Control Act. This experiment was performed to examine whether the incinerator introduced from Japan is manufactured suitably for municipal law regulation and to confirm the compliance about the gaseous pollutant released from incinerator with the above-mentioned laws especially attached table No.1 of NSC using simulated organic waste solution. In this experiment, we examined whether the incinerator was manufactured suitably for municipal law regulation and confirmed the compliance about the gaseous pollutant released from incinerator with the above-mentioned laws using simulated organic waste solution. The design requirement of incinerator for RI organic waste in the municipal law regulation is proposed briefly but the requirements for more detail about the incinerator are proposed in regulation of Japan. The incinerator used in this experiment is satisfied with all clauses of the domestic as well as Japan. Multiple safety functions were installed in the incinerator such as air purge system to remove unburned inflammable gases in the furnace and earthquake detector. Also, perfect combustion of RI organic waste is achieved because the temperature in the furnace

  17. Analysis of Discharged Gas from Incinerator using Simulated Organic Solution

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seungil; Kim, Hyunki; Heo, Jun; Kang, Dukwon [HaJI Co., Ltd., Radiation Eng. Center, Siheung (Korea, Republic of); Kim, Yunbok; Kwon, Youngbock [KORAD, Daejeon (Korea, Republic of)

    2014-05-15

    Korea has no experience of treatment of RI organic waste and appropriate measures for treatment of organic waste did not suggested. RI organic wastes which are occurring in KOREA are stored at the RI waste storage building of KORAD. But they can't no more receive the RI organic waste because the storage facility for RI organic waste was saturated with these organic wastes. In case of Japan, they recognized the dangerousness of long-term storage for RI organic wastes. In case of Korea, the released concentration of gaseous pollutant from the incinerator is regulated by attached table No.1 of the Notification No. 2012-60 of Nuclear Safety Commission and attached table No.8 of Clean Air Conservation Act. And the dioxin from the incinerator is regulated by attached table No.3 of Persistent Organic Pollutants Control Act. This experiment was performed to examine whether the incinerator introduced from Japan is manufactured suitably for municipal law regulation and to confirm the compliance about the gaseous pollutant released from incinerator with the above-mentioned laws especially attached table No.1 of NSC using simulated organic waste solution. In this experiment, we examined whether the incinerator was manufactured suitably for municipal law regulation and confirmed the compliance about the gaseous pollutant released from incinerator with the above-mentioned laws using simulated organic waste solution. The design requirement of incinerator for RI organic waste in the municipal law regulation is proposed briefly but the requirements for more detail about the incinerator are proposed in regulation of Japan. The incinerator used in this experiment is satisfied with all clauses of the domestic as well as Japan. Multiple safety functions were installed in the incinerator such as air purge system to remove unburned inflammable gases in the furnace and earthquake detector. Also, perfect combustion of RI organic waste is achieved because the temperature in the furnace

  18. Ab initio molecular dynamics simulation of aqueous solution of nitric oxide in different formal oxidation states

    Science.gov (United States)

    Venâncio, Mateus F.; Rocha, Willian R.

    2015-10-01

    Ab initio molecular dynamics simulations were used to investigate the early chemical events involved in the dynamics of nitric oxide (NOrad), nitrosonium cation (NO+) and nitroxide anion (NO-) in aqueous solution. The NO+ ion is very reactive in aqueous solution having a lifetime of ∼4 × 10-13 s, which is shorter than the value of 3 × 10-10 s predicted experimentally. The NO+ reacts generating the nitrous acid as an intermediate and the NO2- ion as the final product. The dynamics of NOrad revealed the reversibly formation of a transient anion radical species HONOrad -.

  19. The Effect of Three-Dimensional Simulations on the Understanding of Chemical Structures and Their Properties

    Science.gov (United States)

    Urhahne, Detlef; Nick, Sabine; Schanze, Sascha

    2009-08-01

    In a series of three experimental studies, the effectiveness of three-dimensional computer simulations to aid the understanding of chemical structures and their properties was investigated. Arguments for the usefulness of three-dimensional simulations were derived from Mayer’s generative theory of multimedia learning. Simulations might lead to a decrease in cognitive load and thus support active learning. In our studies, the learning effectiveness of three-dimensional simulations was compared to two-dimensional illustrations by use of different versions of a computer programme concerning the modifications of carbon. The first and third study with freshman students of chemistry and biochemistry show that no more knowledge was acquired when participants learnt with three-dimensional simulations than with two-dimensional figures. In the second study with 16-year old secondary school students, use of simulations facilitated the acquisition of conceptual knowledge. It was concluded that three-dimensional simulations are more effective for younger students who lack the experience of learning with different visual representation formats in chemistry. In all three studies, a significant relationship between spatial ability and conceptual knowledge about the modifications of carbon was detected.

  20. Preliminary modeling for solute transport in a fractured zone at the Korea underground research tunnel (KURT)

    Energy Technology Data Exchange (ETDEWEB)

    Park, Chung Kyun; Lee, Jaek Wang; Baik, Min Hoon; Jeong, Jong Tae [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2012-02-15

    Migration tests were performed with conservative tracers in a fractured zone that had a single fracture of about 2.5 m distance at the KURT. To interpret the migration of the tracers in the fractured rock, a solute transport model was developed. A two dimensional variable aperture channel model was adopted to describe the fractured path and hydrology, and a particle tracking method was used for solute transport. The simulation tried not only to develop a migration model of solutes for open flow environments but also to produce ideas for a better understanding of solute behaviours in indefinable fracture zones by comparing them to experimental results. The results of our simulations and experiments are described as elution and breakthrough curves, and are quantified by momentum analysis. The main retardation mechanism of nonsorbing tracers, including matrixdiffusion, was investigated.

  1. Phase portrait methods for verifying fluid dynamic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, H.B.

    1989-01-01

    As computing resources become more powerful and accessible, engineers more frequently face the difficult and challenging engineering problem of accurately simulating nonlinear dynamic phenomena. Although mathematical models are usually available, in the form of initial value problems for differential equations, the behavior of the solutions of nonlinear models is often poorly understood. A notable example is fluid dynamics: while the Navier-Stokes equations are believed to correctly describe turbulent flow, no exact mathematical solution of these equations in the turbulent regime is known. Differential equations can of course be solved numerically, but how are we to assess numerical solutions of complex phenomena without some understanding of the mathematical problem and its solutions to guide us

  2. Simulation and modeling CO2 absorption in biogas with DEA promoted K2CO3 solution in packed column

    Science.gov (United States)

    Nurkhamidah, Siti; Altway, Ali; Airlangga, Bramantyo; Emilia, Dwi Putri

    2017-05-01

    Absorption of carbon dioxide (CO2) using potassium carbonate (K2CO3) is one of biogas purification method. However, K2CO3 have slow mass transfer in liquid phase. So it is necessary to eliminate the disadvantage of CO2 absorption using K2CO3 by adding promotor (activator). Diethanol amine (DEA) is one of promotor which can increase its reaction rate. Simulation and modeling research of the CO2 absorption from biogas with DEA promoted K2CO3 solution has not been conducted. Thus, the main goal of this research is create model and simulation for the CO2 absorption from biogas with DEA promoted K2CO3 solution, then observe the influence of promoter concentration. DEA concentration varies between 1-5 %wt. From the simulation, we concluded that the CO2 removal rise with the increasing of promoter concentration. The highest CO2 removal is 54.5318 % at 5 % wt DEA concentration.

  3. Concentrated aqueous sodium chloride solution in clays at thermodynamic conditions of hydraulic fracturing: Insight from molecular dynamics simulations

    Science.gov (United States)

    Svoboda, Martin; Lísal, Martin

    2018-06-01

    To address a high salinity of flow-back water during hydraulic fracturing, we use molecular dynamics (MD) simulations and study the thermodynamics, structure, and diffusion of concentrated aqueous salt solution in clay nanopores. The concentrated solution results from the dissolution of a cubic NaCl nanocrystal, immersed in an aqueous NaCl solution of varying salt concentration and confined in clay pores of a width comparable to the crystal size. The size of the nanocrystal equals to about 18 Å which is above a critical nucleus size. We consider a typical shale gas reservoir condition of 365 K and 275 bar, and we represent the clay pores as pyrophyllite and Na-montmorillonite (Na-MMT) slits. We employ the Extended Simple Point Charge (SPC/E) model for water, Joung-Cheatham model for ions, and CLAYFF for the slit walls. We impose the pressure in the normal direction and the resulting slit width varies from about 20 to 25 Å when the salt concentration in the surrounding solution increased from zero to an oversaturated value. By varying the salt concentration, we observe two scenarios. First, the crystal dissolves and its dissolution time increases with increasing salt concentration. We describe the dissolution process in terms of the number of ions in the crystal, and the crystal size and shape. Second, when the salt concentration reaches a system solubility limit, the crystal grows and attains a new equilibrium size; the crystal comes into equilibrium with the surrounding saturated solution. After crystal dissolution, we carry out canonical MD simulations for the concentrated solution. We evaluate the hydration energy, density profiles, orientation distributions, hydrogen-bond network, radial distribution functions, and in-plane diffusion of water and ions to provide insight into the microscopic behaviour of the concentrated aqueous sodium chloride solution in interlayer galleries of the slightly hydrophobic pyrophyllite and hydrophilic Na-MMT pores.

  4. The challenges of understanding glycolipid functions: An open outlook based on molecular simulations

    DEFF Research Database (Denmark)

    Manna, M.; Rog, T.; Vattulainen, I.

    2014-01-01

    and molecular simulations can be used to shed light on the role of glycolipids in membrane structure and dynamics, receptor function, and other phenomena related to emergence of diseases such as Parkinson's. The cases we discuss highlight the challenge to understand how glycolipids function in cell membranes......, and the significant added value that one would gain by bridging molecular simulations with experiments. This article is part of a Special Issue entitled Tools to study lipid functions. (C) 2014 Elsevier B.V. All rights reserved.......Glycolipids are the most complex lipid type in cell membranes, characterized by a great diversity of different structures and functions. The underlying atomistic/molecular interactions and mechanisms associated with these functions are not well understood. Here we discuss how atomistic...

  5. Selection of dissolution process for spent fuels and preparation of corrosion test solution simulated to dissolver (contract research)

    International Nuclear Information System (INIS)

    Motooka, Takafumi; Terakado, Shogo; Koya, Toshio; Hamada, Shozo; Kiuchi, Kiyoshi

    2001-03-01

    In order to evaluate the reliability of reprocessing equipment materials used in the Rokkasho Reprocessing Plant, we have proceeded a mock-up test and laboratory tests for getting corrosion parameters. In a dissolver made of zirconium, the simulation of test solutions to the practical solution which includes the high concentration of radioactive elements such as FP and TRU is one of the important issues with respect to the life prediction. On this experiment, the dissolution process of spent fuels and the preparation of test solution for evaluating the corrosion resistance of dissolver materials were selected. These processes were tested in the No.3 cell of WASTEF. The test solution for corrosion tests was prepared by adjusting the uranium and nitric acid concentrations. (author)

  6. Passivation and electrochemical behavior of 316L stainless steel in chlorinated simulated concrete pore solution

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Hong, E-mail: luohong@hhu.edu.cn [College of Mechanics and Materials, Hohai University, Nanjing 210098 (China); Su, Huaizhi [State Key Laboratory of Hydrology-Water Resources and Hydraulic Engineering, Hohai University, Nanjing 210098,China (China); Dong, Chaofang; Li, Xiaogang [Institute of Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083,China (China)

    2017-04-01

    Highlights: • The pH value play an important role on passive mechanism of stainless steel. • The relationship between Cr/Fe ratio within the passive film and pH is non-linear. • Better corrosion resistance due to high Cr/Fe ratio and molybdates ions. - Abstract: In this paper, the passivation and electrochemical behavior of 316L stainless steel in chlorinated simulated concrete pore solutions at different pH was evaluated by potentiodynamic measurements, electrochemical impedance spectroscopy. The composition of the passive film and surface morphology were investigated by X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS), and scanning electron microscopy, respectively. The results reveal that metastable pitting susceptibility, stable pitting corrosion, and composition of the passive film are influenced by pH value. After long time immersion, a bilayer structure passive film can be formed in this environment. The appearance of molybdates on the outermost surface layer, further enhancing the stability of the passive film. Moreover, the good pitting corrosion resistance of 316L stainless steel in simulated concrete pore solution without carbonated is mainly due to the presence of high Cr/Fe ratio and molybdates ions within the passive film.

  7. Passivation and electrochemical behavior of 316L stainless steel in chlorinated simulated concrete pore solution

    International Nuclear Information System (INIS)

    Luo, Hong; Su, Huaizhi; Dong, Chaofang; Li, Xiaogang

    2017-01-01

    Highlights: • The pH value play an important role on passive mechanism of stainless steel. • The relationship between Cr/Fe ratio within the passive film and pH is non-linear. • Better corrosion resistance due to high Cr/Fe ratio and molybdates ions. - Abstract: In this paper, the passivation and electrochemical behavior of 316L stainless steel in chlorinated simulated concrete pore solutions at different pH was evaluated by potentiodynamic measurements, electrochemical impedance spectroscopy. The composition of the passive film and surface morphology were investigated by X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS), and scanning electron microscopy, respectively. The results reveal that metastable pitting susceptibility, stable pitting corrosion, and composition of the passive film are influenced by pH value. After long time immersion, a bilayer structure passive film can be formed in this environment. The appearance of molybdates on the outermost surface layer, further enhancing the stability of the passive film. Moreover, the good pitting corrosion resistance of 316L stainless steel in simulated concrete pore solution without carbonated is mainly due to the presence of high Cr/Fe ratio and molybdates ions within the passive film.

  8. Dual Function Behavior of Carbon Fiber-Reinforced Polymer in Simulated Pore Solution

    Directory of Open Access Journals (Sweden)

    Ji-Hua Zhu

    2016-02-01

    Full Text Available The mechanical and electrochemical performance of carbon fiber-reinforced polymer (CFRP were investigated regarding a novel improvement in the load-carrying capacity and durability of reinforced concrete structures by adopting CFRP as both a structural strengthener and an anode of the impressed current cathodic protection (ICCP system. The mechanical and anode performance of CFRP were investigated in an aqueous pore solution in which the electrolytes were available to the anode in a cured concrete structure. Accelerated polarization tests were designed with different test durations and various levels of applied currents in accordance with the international standard. The CFRP specimens were mechanically characterized after polarization. The measured feeding voltage and potential during the test period indicates CFRP have stable anode performance in a simulated pore solution. Two failure modes were observed through tensile testing. The tensile properties of the post-polarization CFRP specimens declined with an increased charge density. The CFRP demonstrated success as a structural strengthener and ICCP anode. We propose a mathematic model predicting the tensile strengths of CFRP with varied impressed charge densities.

  9. Dissolution of Simulated and Radioactive Savannah River Site High-Level Waste Sludges with Oxalic Acid & Citric Acid Solutions

    International Nuclear Information System (INIS)

    STALLINGS, MARY

    2004-01-01

    This report presents findings from tests investigating the dissolution of simulated and radioactive Savannah River Site sludges with 4 per cent oxalic acid and mixtures of oxalic and citric acid previously recommended by a Russian team from the Khlopin Radium Institute and the Mining and Chemical Combine (MCC). Testing also included characterization of the simulated and radioactive waste sludges. Testing results showed the following: Dissolution of simulated HM and PUREX sludges with oxalic and citric acid mixtures at SRTC confirmed general trends reported previously by Russian testing. Unlike the previous Russian testing six sequential contacts of a mixture of oxalic acid citric acids at a 2:1 ratio (v/w) of acid to sludge did not produce complete dissolution of simulated HM and PUREX sludges. We observed that increased sludge dissolution occurred at a higher acid to sludge ratio, 50:1 (v/w), compared to the recommended ratio of 2:1 (v/w). We observed much lower dissolution of aluminum in a simulated HM sludge by sodium hydroxide leaching. We attribute the low aluminum dissolution in caustic to the high fraction of boehmite present in the simulated sludge. Dissolution of HLW sludges with 4 per cent oxalic acid and oxalic/citric acid followed general trends observed with simulated sludges. The limited testing suggests that a mixture of oxalic and citric acids is more efficient for dissolving HM and PUREX sludges and provides a more homogeneous dissolution of HM sludge than oxalic acid alone. Dissolution of HLW sludges in oxalic and oxalic/citric acid mixtures produced residual sludge solids that measured at higher neutron poison to equivalent 235U weight ratios than that in the untreated sludge solids. This finding suggests that residual solids do not present an increased nuclear criticality safety risk. Generally the neutron poison to equivalent 235U weight ratios of the acid solutions containing dissolved sludge components are lower than those in the untreated

  10. Simulation of 2D rarefied gas flows based on the numerical solution of the Boltzmann equation

    Science.gov (United States)

    Poleshkin, Sergey O.; Malkov, Ewgenij A.; Kudryavtsev, Alexey N.; Shershnev, Anton A.; Bondar, Yevgeniy A.; Kohanchik, A. A.

    2017-10-01

    There are various methods for calculating rarefied gas flows, in particular, statistical methods and deterministic methods based on the finite-difference solutions of the Boltzmann nonlinear kinetic equation and on the solutions of model kinetic equations. There is no universal method; each has its disadvantages in terms of efficiency or accuracy. The choice of the method depends on the problem to be solved and on parameters of calculated flows. Qualitative theoretical arguments help to determine the range of parameters of effectively solved problems for each method; however, it is advisable to perform comparative tests of calculations of the classical problems performed by different methods and with different parameters to have quantitative confirmation of this reasoning. The paper provides the results of the calculations performed by the authors with the help of the Direct Simulation Monte Carlo method and finite-difference methods of solving the Boltzmann equation and model kinetic equations. Based on this comparison, conclusions are made on selecting a particular method for flow simulations in various ranges of flow parameters.

  11. Size-exclusion partitioning of neutral solutes in crosslinked polymer networks: A Monte Carlo simulation study

    Energy Technology Data Exchange (ETDEWEB)

    Quesada-Pérez, Manuel; Maroto-Centeno, José Alberto [Departamento de Física, Escuela Politécnica Superior de Linares, Universidad de Jaén, 23700 Linares, Jaén (Spain); Adroher-Benítez, Irene [Grupo de Física de Fluidos y Biocoloides, Departamento de Física Aplicada, Facultad de Ciencias, Universidad de Granada, 18071 Granada (Spain)

    2014-05-28

    In this work, the size-exclusion partitioning of neutral solutes in crosslinked polymer networks has been studied through Monte Carlo simulations. Two models that provide user-friendly expressions to predict the partition coefficient have been tested over a wide range of volume fractions: Ogston's model (especially devised for fibrous media) and the pore model. The effects of crosslinking and bond stiffness have also been analyzed. Our results suggest that the fiber model can acceptably account for size-exclusion effects in crosslinked gels. Its predictions are good for large solutes if the fiber diameter is assumed to be the effective monomer diameter. For solutes sizes comparable to the monomer dimensions, a smaller fiber diameter must be used. Regarding the pore model, the partition coefficient is poorly predicted when the pore diameter is estimated as the distance between adjacent crosslinker molecules. On the other hand, our results prove that the pore sizes obtained from the pore model by fitting partitioning data of swollen gels are overestimated.

  12. Size-exclusion partitioning of neutral solutes in crosslinked polymer networks: A Monte Carlo simulation study

    International Nuclear Information System (INIS)

    Quesada-Pérez, Manuel; Maroto-Centeno, José Alberto; Adroher-Benítez, Irene

    2014-01-01

    In this work, the size-exclusion partitioning of neutral solutes in crosslinked polymer networks has been studied through Monte Carlo simulations. Two models that provide user-friendly expressions to predict the partition coefficient have been tested over a wide range of volume fractions: Ogston's model (especially devised for fibrous media) and the pore model. The effects of crosslinking and bond stiffness have also been analyzed. Our results suggest that the fiber model can acceptably account for size-exclusion effects in crosslinked gels. Its predictions are good for large solutes if the fiber diameter is assumed to be the effective monomer diameter. For solutes sizes comparable to the monomer dimensions, a smaller fiber diameter must be used. Regarding the pore model, the partition coefficient is poorly predicted when the pore diameter is estimated as the distance between adjacent crosslinker molecules. On the other hand, our results prove that the pore sizes obtained from the pore model by fitting partitioning data of swollen gels are overestimated

  13. Simulation and Experimental Study on the Steady Conduction Solution for Continuous Rheo-Casting for A356 Alloy

    Energy Technology Data Exchange (ETDEWEB)

    Duc, Do Minh; Hai, Nguyen Hong; Quang, Pham [Hanoi University of Science and Technology (HUST), Hanoi (Viet Nam)

    2017-03-15

    Computational fluid dynamic modeling of a continuous rheo-casting technology was conducted, consistent with the manufacturing of 3 {sup mm-thin} plates made of aluminum alloy A356. The A numerical simulation on of the stabilizing time of the material crystallization was carried out using the ANSYS FLUENT code. Solidification and melting models were simulated with heat transfer and solid-liquid phase transformation involving the latent heat of crystallization were simulated. The calculated temperature distribution and the evolution of cooling rate through the material were examined and used to clarify their influence on microstructure, and further investigated with hardness testing. The thickness of the mushy zone was determined for the steady conduction solution of the continuous rheo-casting process.

  14. Evaluation of near-wall solution approaches for large-eddy simulations of flow in a centrifugal pump impeller

    Directory of Open Access Journals (Sweden)

    Zhi-Feng Yao

    2016-01-01

    Full Text Available The turbulent flow in a centrifugal pump impeller is bounded by complex surfaces, including blades, a hub and a shroud. The primary challenge of the flow simulation arises from the generation of a boundary layer between the surface of the impeller and the moving fluid. The principal objective is to evaluate the near-wall solution approaches that are typically used to deal with the flow in the boundary layer for the large-eddy simulation (LES of a centrifugal pump impeller. Three near-wall solution approaches –the wall-function approach, the wall-resolved approach and the hybrid Reynolds averaged Navier–Stoke (RANS and LES approach – are tested. The simulation results are compared with experimental results conducted through particle imaging velocimetry (PIV and laser Doppler velocimetry (LDV. It is found that the wall-function approach is more sparing of computational resources, while the other two approaches have the important advantage of providing highly accurate boundary layer flow prediction. The hybrid RANS/LES approach is suitable for predicting steady-flow features, such as time-averaged velocities and hydraulic losses. Despite the fact that the wall-resolved approach is expensive in terms of computing resources, it exhibits a strong ability to capture a small-scale vortex and predict instantaneous velocity in the near-wall region in the impeller. The wall-resolved approach is thus recommended for the transient simulation of flows in centrifugal pump impellers.

  15. Mixing of Process Heels, Process Solutions and Recycle Streams: Small-Scale Simulant

    International Nuclear Information System (INIS)

    Kaplan, D.I.

    2001-01-01

    The overall objective of this small-scale simulant mixing study was to identify the processes within the Hanford Site River Protection Project - Waste Treatment Plant (RPP-WTP) that may generate precipitates and to identify the types of precipitates formed. This information can be used to identify where mixtures of various solutions will cause precipitation of solids, potentially causing operational problems such as fouling equipment or increasing the amount of High Level Waste glass produced. Having this information will help guide protocols for flushing or draining tanks, mixing internal recycle streams, and mixing waste tank supernates. This report contains the discussion and thermodynamic chemical speciation modeling of the raw data

  16. Phase transitions of single polymer chains and of polymer solutions: insights from Monte Carlo simulations

    International Nuclear Information System (INIS)

    Binder, K; Paul, W; Strauch, T; Rampf, F; Ivanov, V; Luettmer-Strathmann, J

    2008-01-01

    The statistical mechanics of flexible and semiflexible macromolecules is distinct from that of small molecule systems, since the thermodynamic limit can also be approached when the number of (effective) monomers of a single chain (realizable by a polymer solution in the dilute limit) is approaching infinity. One can introduce effective attractive interactions into a simulation model for a single chain such that a swollen coil contracts when the temperature is reduced, until excluded volume interactions are effectively canceled by attractive forces, and the chain conformation becomes almost Gaussian at the theta point. This state corresponds to a tricritical point, as the renormalization group theory shows. Below the theta temperature a fluid globule is predicted (at nonzero concentration then phase separation between dilute and semidilute solutions occurs), while at still lower temperature a transition to a solid phase (crystal or glass) occurs. Monte Carlo simulations have shown, however, that the fluid globule phase may become suppressed, when the range of the effective attractive forces becomes too short, with the result that a direct (ultimately first-order) transition from the swollen coil to the solid occurs. This behavior is analogous to the behavior of colloidal particles with a very short range of attractive forces, where liquid-vapor-type phase separation may be suppressed. Analogous first-order transitions from swollen coils to dense rodlike or toroidal structures occur for semiflexible polymers. Finally, the modifications of the behavior discussed when the polymers are adsorbed at surfaces are also mentioned, and possible relations to wetting behavior of polymer solutions are addressed.

  17. Reusable Object-Oriented Solutions for Numerical Simulation of PDEs in a High Performance Environment

    Directory of Open Access Journals (Sweden)

    Andrea Lani

    2006-01-01

    Full Text Available Object-oriented platforms developed for the numerical solution of PDEs must combine flexibility and reusability, in order to ease the integration of new functionalities and algorithms. While designing similar frameworks, a built-in support for high performance should be provided and enforced transparently, especially in parallel simulations. The paper presents solutions developed to effectively tackle these and other more specific problems (data handling and storage, implementation of physical models and numerical methods that have arisen in the development of COOLFluiD, an environment for PDE solvers. Particular attention is devoted to describe a data storage facility, highly suitable for both serial and parallel computing, and to discuss the application of two design patterns, Perspective and Method-Command-Strategy, that support extensibility and run-time flexibility in the implementation of physical models and generic numerical algorithms respectively.

  18. Simulator for an Accelerator-Driven Subcritical Fissile Solution System

    International Nuclear Information System (INIS)

    Klein, Steven Karl; Day, Christy M.; Determan, John C.

    2015-01-01

    LANL has developed a process to generate a progressive family of system models for a fissile solution system. This family includes a dynamic system simulation comprised of coupled nonlinear differential equations describing the time evolution of the system. Neutron kinetics, radiolytic gas generation and transport, and core thermal hydraulics are included in the DSS. Extensions to explicit operation of cooling loops and radiolytic gas handling are embedded in these systems as is a stability model. The DSS may then be converted to an implementation in Visual Studio to provide a design team the ability to rapidly estimate system performance impacts from a variety of design decisions. This provides a method to assist in optimization of the system design. Once design has been generated in some detail the C++ version of the system model may then be implemented in a LabVIEW user interface to evaluate operator controls and instrumentation and operator recognition and response to off-normal events. Taken as a set of system models the DSS, Visual Studio, and LabVIEW progression provides a comprehensive set of design support tools.

  19. Simulator for an Accelerator-Driven Subcritical Fissile Solution System

    Energy Technology Data Exchange (ETDEWEB)

    Klein, Steven Karl [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Day, Christy M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Determan, John C. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-09-14

    LANL has developed a process to generate a progressive family of system models for a fissile solution system. This family includes a dynamic system simulation comprised of coupled nonlinear differential equations describing the time evolution of the system. Neutron kinetics, radiolytic gas generation and transport, and core thermal hydraulics are included in the DSS. Extensions to explicit operation of cooling loops and radiolytic gas handling are embedded in these systems as is a stability model. The DSS may then be converted to an implementation in Visual Studio to provide a design team the ability to rapidly estimate system performance impacts from a variety of design decisions. This provides a method to assist in optimization of the system design. Once design has been generated in some detail the C++ version of the system model may then be implemented in a LabVIEW user interface to evaluate operator controls and instrumentation and operator recognition and response to off-normal events. Taken as a set of system models the DSS, Visual Studio, and LabVIEW progression provides a comprehensive set of design support tools.

  20. Mathematical modeling of solute transport in the subsurface

    International Nuclear Information System (INIS)

    Naymik, T.G.

    1987-01-01

    A review of key works on solute transport models indicates that solute transport processes with the exception of advection are still poorly understood. Solute transport models generally do a good job when they are used to test scientific concepts and hypotheses, investigate natural processes, systematically store and manage data, and simulate mass balance of solutes under certain natural conditions. Solute transport models generally are not good for predicting future conditions with a high degree of certainty, or for determining concentrations precisely. The mathematical treatment of solute transport far surpasses their understanding of the process. Investigations of the extent of groundwater contamination and methods to remedy existing problems show the along-term nature of the hazard. Industrial organic compounds may be immiscible in water, highly volatile, or complexed with inorganic as well as other organic compounds; many remain stable in nature almost indefinitely. In the worst case, future disposal of hazardous waste may be restricted to deep burial, as is proposed for radioactive wastes. For investigations pertinent to transport of radionuclides from a geologic repository, the process cannot be fully understood without adequate thermodynamic and kinetic data bases

  1. Effect of a Problem Based Simulation on the Conceptual Understanding of Undergraduate Science Education Students

    Science.gov (United States)

    Kumar, David Devraj; Sherwood, Robert D.

    2007-01-01

    A study of the effect of science teaching with a multimedia simulation on water quality, the "River of Life," on the science conceptual understanding of students (N = 83) in an undergraduate science education (K-9) course is reported. Teaching reality-based meaningful science is strongly recommended by the National Science Education Standards…

  2. Simulation and Experimental Study on the Steady Conduction Solution for Continuous Rheo-Casting for A356 Alloy

    International Nuclear Information System (INIS)

    Duc, Do Minh; Hai, Nguyen Hong; Quang, Pham

    2017-01-01

    Computational fluid dynamic modeling of a continuous rheo-casting technology was conducted, consistent with the manufacturing of 3 "m"m"-"t"h"i"n plates made of aluminum alloy A356. The A numerical simulation on of the stabilizing time of the material crystallization was carried out using the ANSYS FLUENT code. Solidification and melting models were simulated with heat transfer and solid-liquid phase transformation involving the latent heat of crystallization were simulated. The calculated temperature distribution and the evolution of cooling rate through the material were examined and used to clarify their influence on microstructure, and further investigated with hardness testing. The thickness of the mushy zone was determined for the steady conduction solution of the continuous rheo-casting process.

  3. Aggregation work at polydisperse micellization: ideal solution and "dressed micelle" models comparing to molecular dynamics simulations.

    Science.gov (United States)

    Burov, S V; Shchekin, A K

    2010-12-28

    General thermodynamic relations for the work of polydisperse micelle formation in the model of ideal solution of molecular aggregates in nonionic surfactant solution and the model of "dressed micelles" in ionic solution have been considered. In particular, the dependence of the aggregation work on the total concentration of nonionic surfactant has been analyzed. The analogous dependence for the work of formation of ionic aggregates has been examined with regard to existence of two variables of a state of an ionic aggregate, the aggregation numbers of surface active ions and counterions. To verify the thermodynamic models, the molecular dynamics simulations of micellization in nonionic and ionic surfactant solutions at two total surfactant concentrations have been performed. It was shown that for nonionic surfactants, even at relatively high total surfactant concentrations, the shape and behavior of the work of polydisperse micelle formation found within the model of the ideal solution at different total surfactant concentrations agrees fairly well with the numerical experiment. For ionic surfactant solutions, the numerical results indicate a strong screening of ionic aggregates by the bound counterions. This fact as well as independence of the coefficient in the law of mass action for ionic aggregates on total surfactant concentration and predictable behavior of the "waterfall" lines of surfaces of the aggregation work upholds the model of "dressed" ionic aggregates.

  4. Passivation of duplex stainless steel in solutions simulating chloride-contaminated concrete

    Directory of Open Access Journals (Sweden)

    Takenouti, H.

    2007-12-01

    Full Text Available Most studies published to date on the corrosion behaviour of stainless reinforcing steel are based on austenitic steel. The market presence of corrugated duplex steel is growing, however. The present study compared passivity in 2205 type duplex and 304 type austenitic stainless steel. Polarization tests in chloride-containing Ca(OH2 solutions confirmed the exceptional performance of duplex steels. X-ray photoelectronic spectroscopy (XPS showed that the passive layer generated on duplex stainless steel in media simulating concrete pore solutions had a higher Cr content than the layer formed on steel in contact with the air. The XPS results also revealed that in duplex steel the form adopted by the passive layer Fe oxides was Fe3O4 in the solutions simulating concrete, rather than Fe2O3, as in duplex steel exposed to air. Electrochemical impedance spectroscopy (EIS can be used to monitor the transformations taking place in the passive layer and analyze the factors involved.La mayoría de los estudios publicados hasta el momento sobre el comportamiento frente a la corrosión de armaduras de acero inoxidable se basan en aceros austeníticos. Sin embargo, la presencia en el mercado de aceros corrugados dúplex es cada vez más importante. En este trabajo se analiza la pasividad de un acero inoxidable dúplex tipo 2205 en comparación con la de un inoxidable austenítico tipo 304. Los ensayos de polarización en disoluciones de Ca(OH2 con cloruros confirman el excepcional comportamiento de los aceros dúplex. La espectroscopía fotoelectrónica de rayos X (XPS informa de que la capa pasiva generada en aceros inoxidables dúplex en medios que simulan la disolución de los poros del hormigón posee mayor contenido en óxidos de Cr que la formada en aire. También se puede deducir de los resultados de XPS que los óxidos de Fe de la capa pasiva de los aceros dúplex se encuentran en forma de Fe3O4 en las disoluciones que simulan el hormigón en vez de en

  5. Interpretation of Word Problems and The Effect of Web Based Educational Simulations on Their Solutions

    Directory of Open Access Journals (Sweden)

    Hasan KARAL

    2010-06-01

    Full Text Available The purpose of this study is to make the students involve with the simulation environment with the developed practice and to develop their problem solving abilities by making easy their understanding of word problems. For this goal, a web based simulation environment which could be manipulated related to the defined movement and pool problems was designed in the light of the defined questions in the curriculum. The research was designed according to semi-experimental pattern which has equalized control group. It was applied in two different 8th grade classes on 44 students in total in the city center of Trabzon in 2008-2009 spring semester. In the research it was benefited from both quantitative and qualitative data collection methods, in the study as the data collection instrument to measure students’ cognitive achievements, it was benefited from word problems achievement test which had 20 items and its KR-20 coefficient was 0,86, observations and from the interviews which were made with the students. The study involved 19 students in experiment group and 25 students in the controlled group. It was used web based education in the experiment group, however, in controlled group, traditional education was used. For the analysis of the data collected in the research, t-test as used for the independent groups. At the end of the research, it was seen that in understanding and solving the word problems, the students in the experiment group who used web based education environment which included simulation environment was more successful than the controlled group who used the traditional method. After the interviews it was concluded that the students in the experiment group had positive thoughts about the web based simulations environment. It is defined that students are more motivated to the lesson and they have an increasing self-confident in problem solving in simulation environment

  6. Implementing Data Acquisition Systems DAS1 and DAS2 at Cernavoda Full-Scope Simulator Main Control Room based on the SIEN2007 solution

    International Nuclear Information System (INIS)

    Ionescu, Ana Maria; Tutuianu, Bogdan; Ionescu, Teodor

    2009-01-01

    Modern personnel training, re-training and licensing is a guarantee of NPP's safe reliable operation. Cernavoda NPP personnel training system is the main objective of its specialized department built up as Training Center (TC), directly supervised by Administration of the National Nuclearelectrica Society (SNN) and National Regulatory Body for Nuclear Activities (CNCAN). It was implemented to ensure the abilities, skills and knowledge required by the safe reliable operation of the nuclear reactor by the Main Control Room (MCR) operators. This objective was reached through training lessons taught and tested on the Full Scope Simulator (FSS), the TC's main training tool, a replica of the MCR of the real plant. Its description is the subject of this paper. The TC's FSS includes a computer network equipped with a software connected to the specialized program DATAPATH supplied for Cernavoda FSS by the FSS provider, delivered by L-3/ MAPPS. An alternative to DATAPATH Communication of the L 3/MAPPS Simulation System, developed by Cernavoda Full Scope Simulator Staff, was presented in the previous edition of the symposium (see the SIEN 2007 paper). This original solution is now already applied in order to connect to simulation process Data Acquisition Systems DAS1 and DAS2, two new systems already installed in the real MCR but not included by the Cernavoda FSS initial design. Communication between simulation software and DAS1 and DAS2, considered to be simple receivers of simulated data both as much alike as the two DASs from real plant, is performed in parallel with DATAPATH in a safe mode and without affecting simulation process. This paperwork presents the above mentioned application of this communication solution, developed by the Cernavoda NPP Full Scope Simulator Staff with details about the hardware/software solutions and their performance, training impact, cost and benefits. (authors)

  7. Students' understanding of teamwork and professional roles after interprofessional simulation-a qualitative analysis.

    Science.gov (United States)

    Oxelmark, Lena; Nordahl Amorøe, Torben; Carlzon, Liisa; Rystedt, Hans

    2017-01-01

    This study explores how interprofessional simulation-based education (IPSE) can contribute to a change in students' understanding of teamwork and professional roles. A series of 1-day training sessions was arranged involving undergraduate nursing and medical students. Scenarios were designed for practicing teamwork principles and interprofessional communication skills by endorsing active participation by all team members. Four focus groups occurred 2-4 weeks after the training. Thematic analysis of the transcribed focus groups was applied, guided by questions on what changes in students' understanding of teamwork and professional roles were identified and how such changes had been achieved. The first question, aiming to identify changes in students' understanding of teamwork, resulted in three categories: realizing and embracing teamwork fundamentals, reconsidering professional roles, and achieving increased confidence. The second question, regarding how participation in IPSE could support the transformation of students' understanding of teamwork and of professional roles, embraced another three categories: feeling confident in the learning environment, embodying experiences, and obtaining an outside perspective. This study showed the potential of IPSE to transform students' understanding of others' professional roles and responsibilities. Students displayed extensive knowledge on fundamental teamwork principles and what these meant in the midst of participating in the scenarios. A critical prerequisite for the development of these new insights was to feel confident in the learning environment. The significance of how the environment was set up calls for further research on the design of IPSE in influencing role understanding and communicative skills in significant ways.

  8. Contribution to the understanding and to the simulation of processes occurring at the vicinity of a radioactive waste repository

    International Nuclear Information System (INIS)

    Trotignon, L.

    2004-04-01

    The author gives an overview of his research activities between 1986 and 2004. These activities were focused on the observation, analysis and simulation of solid-solution interactions, with application to radioactive waste storage in deep geologic formations. More precisely, these works dealt with the evolution of rock porosity (dissolution-crystallization under stress), the aqueous corrosion of nuclear glasses, the redox transient (how and at which rate a disturbance related to dissolved oxygen intrusion will be resorbed), and the transport-chemistry simulation and natural analogues

  9. Hydrogeochemistry and simulated solute transport, Piceance Basin, northwestern Colorado

    Science.gov (United States)

    Robson, S.G.; Saulnier, G.J.

    1981-01-01

    Oil-shale mining activities in Piceance basin in northwestern Colorado could adversely affect the ground- and surface-water quality in the basin. This study of the hydrology and geochemistry of the area used ground-water solute-transport-modeling techniques to investigate the possible impact of the mines on water quality. Maps of the extent and structure of the aquifer were prepared and show that a saturated thickness of 2,000 feet occurs in the northeast part of the basin. Ground-water recharge in the upland areas in the east, south, and west parts of the basin moves down into deeper zones in the aquifer and laterally to the discharge areas along Piceance and Yellow Creeks. The saline zone and the unsaturated zone provide the majority of the dissolved solids found in the ground water. Precipitation, ion-exchange, and oxidation-reduction reactions are also occuring in the aquifer. Model simulations of ground-water pumpage in tracts C-a and C-b indicate that the altered direction of ground-water movement near the pumped mines will cause an improvement in ground-water quality near the mines and a degradation of water quality downgradient from the tracts. Model simulations of mine leaching in tract C-a and C-b indicate that equal rates of mine leaching in the tracts will produce much different effects on the water quality in the basin. Tract C-a, by virtue of its remote location from perennial streams, will primarily degrade the ground-water quality over a large area to the northeast of the tract. Tract C-b, by contrast, will primarily degrade the surface-water quality in Piceance Creek, with only localized effects on the ground-water quality. (USGS)

  10. Simulation of OSCM Concepts for HQ SACT

    Science.gov (United States)

    2007-06-01

    effective method for creating understanding, identifying problems and developing solutions. • Simulation of a goal driven organization is a cost...effective method to visualize some aspects of the problem space Toolbox • The team used Extend™, a COTS product from Imagine That!® (http...Nations flow Model OSCM ATARES flow Batching A/C & Pallets Model ISAF Airbridge flow Flying and unbatching A/C Fleet Create resources Calculate flight

  11. Comparison between lighting performance of a virtual natural lighting solutions prototype and a real window based on computer simulation

    Directory of Open Access Journals (Sweden)

    R.A. Mangkuto

    2014-12-01

    Full Text Available This article discusses the measurement and simulation of a first generation prototype of Virtual Natural Lighting Solutions (VNLS, which are systems that can artificially provide natural lighting as well as a realistic outside view, with properties comparable to those of real windows and skylights. Examples of employing Radiance as a simulation tool to predict the lighting performance of such solutions are shown, for a particular case study of a VNLS prototype displaying variations of a simplified view of overcast, clear, and partly cloudy skies. Measurement and simulation were conducted to evaluate the illuminance distribution on workplane level. The key point of this study is to show that simulations can be used to compare an actual VNLS prototype with a hypothetical real window under the same sky scenes, which was physically not possible, since the test room was not located at the building׳s façade. It is found that the investigated prototype yields a less rapidly drop illuminance distribution and a larger average illuminance than the corresponding real window, under the overcast (52 lx compared to 28 lx and partly cloudy (102 lx compared to 80 lx sky scenes. Under the clear sky scene, the real window yields a larger average illuminance (97 lx compared to the prototype (71 lx, due to the influence of direct sunlight.

  12. COMPUTER SIMULATION IN MECHANICS TEACHING AND LEARNING: A CASE STUDY ON STUDENTS’ UNDERSTANDING OF FORCE AND MOTION

    Directory of Open Access Journals (Sweden)

    Dyah Permata Sari

    2015-12-01

    Full Text Available The objective of this research was to develop a force and motion simulation based on the open-source Easy Java Simulation. The process of computer simulation development was done following the ADDIE model. Based on the Analysis and Design phases, the Development phase used the open-source Easy Java Simulation (EJS to develop a computer simulation with physics content that was relevant to the subtopic. Computing and communication technology continue to make an increasing impact on all aspects of education. EJS is a powerful didactic resource that gives us the ability to focus our students’ attention on the principles of physics. Using EJS, a computer simulation was created through which the motion of a particle under the action of a specific force can be studied. The implementation phase is implemented the computer simulation in the teaching and learning process. To describe the improvements in the students’ understanding of the force and motion concepts, we used a t-test to evaluate each of the four phases. These results indicated that the use of the computer simulation could improve students’ force and motion conceptual competence regarding Newton's second law of motion.

  13. Triangular dislocation: an analytical, artefact-free solution

    Science.gov (United States)

    Nikkhoo, Mehdi; Walter, Thomas R.

    2015-05-01

    Displacements and stress-field changes associated with earthquakes, volcanoes, landslides and human activity are often simulated using numerical models in an attempt to understand the underlying processes and their governing physics. The application of elastic dislocation theory to these problems, however, may be biased because of numerical instabilities in the calculations. Here, we present a new method that is free of artefact singularities and numerical instabilities in analytical solutions for triangular dislocations (TDs) in both full-space and half-space. We apply the method to both the displacement and the stress fields. The entire 3-D Euclidean space {R}3 is divided into two complementary subspaces, in the sense that in each one, a particular analytical formulation fulfils the requirements for the ideal, artefact-free solution for a TD. The primary advantage of the presented method is that the development of our solutions involves neither numerical approximations nor series expansion methods. As a result, the final outputs are independent of the scale of the input parameters, including the size and position of the dislocation as well as its corresponding slip vector components. Our solutions are therefore well suited for application at various scales in geoscience, physics and engineering. We validate the solutions through comparison to other well-known analytical methods and provide the MATLAB codes.

  14. Making the invisible visible: Enhancing students' conceptual understanding by introducing representations of abstract objects in a simulation

    NARCIS (Netherlands)

    Olympiou, G.; Zacharias, Z.; de Jong, Anthonius J.M.

    2013-01-01

    This study aimed to identify if complementing representations of concrete objects with representations of abstract objects improves students’ conceptual understanding as they use a simulation to experiment in the domain of Light and Color. Moreover, we investigated whether students’ prior knowledge

  15. Copy of Using Emulation and Simulation to Understand the Large-Scale Behavior of the Internet.

    Energy Technology Data Exchange (ETDEWEB)

    Adalsteinsson, Helgi; Armstrong, Robert C.; Chiang, Ken; Gentile, Ann C.; Lloyd, Levi; Minnich, Ronald G.; Vanderveen, Keith; Van Randwyk, Jamie A; Rudish, Don W.

    2008-10-01

    We report on the work done in the late-start LDRDUsing Emulation and Simulation toUnderstand the Large-Scale Behavior of the Internet. We describe the creation of a researchplatform that emulates many thousands of machines to be used for the study of large-scale inter-net behavior. We describe a proof-of-concept simple attack we performed in this environment.We describe the successful capture of a Storm bot and, from the study of the bot and furtherliterature search, establish large-scale aspects we seek to understand via emulation of Storm onour research platform in possible follow-on work. Finally, we discuss possible future work.3

  16. Understand ATLAS NSW Thin Gap Chamber from Garfield Simulation

    CERN Document Server

    Chapman, J; Diehl, E; Feng, H; Guan, L; Mikenberg, G; Smakhtin, V; Yu, J M; Zhou, B; Zhu, J; Zhao, Z

    2014-01-01

    The LHC will be upgraded in several phases with the goal of obtaining an instantaneous lumi- nosity of 5-7 x 10^34 cm-2s-s at the center of mass energy of 14 TeV and integrated luminosity of 3000 fb-1. In order to profit from the high luminosity and high energy runs of the LHC, the ATLAS collaboration plans to upgrade the present endcap small wheel muon spectrometer to im- prove the muon triggering as well as precision tracking. The proposed New Small Wheel (nSW) will be composed of two four-layer Micromegas detectors (MM) detector sandwiched between two four-layer small-strip Thin Gap Chambers (sTGC) quadruplets, where MM for precision tracking and sTGC for Level-1 triggering. In this paper, we focus on the Garfield [ 1 ] simulation of the sTGC detector to understand its timing performance and charge production. We also stud- ied the sTGC timing under different magnetic fields and high voltages. These studies provide important guide lines for the sTGC detector and electronics development.

  17. Understanding the central kinematics of globular clusters with simulated integrated-light IFU observations

    Science.gov (United States)

    Bianchini, Paolo; Norris, Mark A.; van de Ven, Glenn; Schinnerer, Eva

    2015-10-01

    The detection of intermediate-mass black holes in the centres of globular clusters is highly controversial, as complementary observational methods often deliver significantly different results. In order to understand these discrepancies, we develop a procedure to simulate integral field unit (IFU) observations of globular clusters: Simulating IFU Star Cluster Observations (SISCO). The inputs of our software are realistic dynamical models of globular clusters that are then converted in a spectral data cube. We apply SISCO to Monte Carlo cluster simulations with a realistic number of stars and concentrations. Using independent realizations of a given simulation we are able to quantify the stochasticity intrinsic to the problem of observing a partially resolved stellar population with integrated-light spectroscopy. We show that the luminosity-weighted IFU observations can be strongly biased by the presence of a few bright stars that introduce a scatter in the velocity dispersion measurements up to ≃40 per cent around the expected value, preventing any sound assessment of the central kinematic and a sensible interpretation of the presence/absence of an intermediate-mass black hole. Moreover, we illustrate that, in our mock IFU observations, the average kinematic tracer has a mass of ≃0.75 M⊙, only slightly lower than the mass of the typical stars examined in studies of resolved line-of-sight velocities of giant stars. Finally, in order to recover unbiased kinematic measurements we test different masking techniques that allow us to remove the spaxels dominated by bright stars, bringing the scatter down to a level of only a few per cent. The application of SISCO will allow us to investigate state-of-the-art simulations as realistic observations.

  18. Comparison of three-dimensional poisson solution methods for particle-based simulation and inhomogeneous dielectrics.

    Science.gov (United States)

    Berti, Claudio; Gillespie, Dirk; Bardhan, Jaydeep P; Eisenberg, Robert S; Fiegna, Claudio

    2012-07-01

    Particle-based simulation represents a powerful approach to modeling physical systems in electronics, molecular biology, and chemical physics. Accounting for the interactions occurring among charged particles requires an accurate and efficient solution of Poisson's equation. For a system of discrete charges with inhomogeneous dielectrics, i.e., a system with discontinuities in the permittivity, the boundary element method (BEM) is frequently adopted. It provides the solution of Poisson's equation, accounting for polarization effects due to the discontinuity in the permittivity by computing the induced charges at the dielectric boundaries. In this framework, the total electrostatic potential is then found by superimposing the elemental contributions from both source and induced charges. In this paper, we present a comparison between two BEMs to solve a boundary-integral formulation of Poisson's equation, with emphasis on the BEMs' suitability for particle-based simulations in terms of solution accuracy and computation speed. The two approaches are the collocation and qualocation methods. Collocation is implemented following the induced-charge computation method of D. Boda et al. [J. Chem. Phys. 125, 034901 (2006)]. The qualocation method is described by J. Tausch et al. [IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems 20, 1398 (2001)]. These approaches are studied using both flat and curved surface elements to discretize the dielectric boundary, using two challenging test cases: a dielectric sphere embedded in a different dielectric medium and a toy model of an ion channel. Earlier comparisons of the two BEM approaches did not address curved surface elements or semiatomistic models of ion channels. Our results support the earlier findings that for flat-element calculations, qualocation is always significantly more accurate than collocation. On the other hand, when the dielectric boundary is discretized with curved surface elements, the

  19. Thermophysical properties of sodium nitrate and sodium chloride solutions and their effects on fluid flow in unsaturated media

    International Nuclear Information System (INIS)

    Xu, Tianfu; Pruess, Karsten

    2001-01-01

    Understanding movement of saline sodium nitrate (NaNO 3 ) waste solutions is important for assessing the contaminant migration near leaking waste storage tanks in the unsaturated zone at the Hanford site (Washington, USA). The purpose of this study is to contribute a basic understanding of effects of the thermophysical behavior of NaNO 3 solutions on fluid flow in unsaturated media. We first present mathematical expressions for the dependence of density, viscosity, solubility and vapor pressure of NaNO 3 solutions on both salt concentration and temperature, which were determined by fitting from published measured data. Because the previous studies of thermophysical behavior of sodium chloride (NaCl) solutions can provide a basis for those of NaNO 3 solutions, we also present a comparison of thermophysical properties of both salt solutions. We have implemented the functional thermophysical properties of NaNO 3 solutions into a new TOUGH2 equation-of-state module EWASG-NaNO 3 , which is modified from a previous TOUGH2 equation-of-state module EWASG for NaCl. Using the simulation tool, we have investigated effects of the thermophysical properties on fluid flow in unsaturated media. The effect of density and viscosity of saline solutions has been long recognized. Here we focus our attention on the effect of vapor pressure lowering due to salinity. We present simulations of a one-dimensional problem to study this salinity-driven fluid flow. A number of simulations were performed using different values of thermal conductivity, permeability, and temperature, to illustrate conditions and parameters controlling these processes. Results indicate that heat conduction plays a very important role in this salinity-driven vapor diffusion by maintaining a nearly constant temperature. The smaller the permeability, the more water is transferred into the saline environment. Effects of permeability on water flow are also complicated by effects of capillary pressure and tortuosity. The

  20. Understanding Public Policy Making through the Work of Committees: Utilizing a Student-Led Congressional Hearing Simulation

    Science.gov (United States)

    Rinfret, Sara R.; Pautz, Michelle C.

    2015-01-01

    In an effort to help students better understand the complexity of making environmental policy and the role of policy actors in this process, we developed a mock congressional hearing simulation. In this congressional hearing, students in two environmental policy courses take on the roles of members of Congress and various interest groups to…

  1. Influence of Acidity on Uranyl Nitrate Association in Aqueous Solutions: A Molecular Dynamics Simulation Study

    International Nuclear Information System (INIS)

    de Almeida, Valmor F.; Cui, Shengting; Khomami, Bamin; Ye, Xianggui; Smith, Rodney Bryan

    2010-01-01

    Uranyl ion complexation with water and nitrate is a key aspect of the uranium/plutonium extraction process. We have carried out a molecular dynamics simulation study to investigate this complexation process, including the molecular composition of the various complex species, the corresponding structure, and the equilibrium distribution of the complexes. The observed structures of the complexes suggest that in aqueous solution, uranyls are generally hydrated by 5 water molecules in the equatorial plane. When associating with nitrate ions, a water molecule is replaced by a nitrate ion, preserving the five-fold coordination and planar symmetry. Analysis of the pair correlation function between uranyl and nitrate suggests that nitrates bind to uranyl in aqueous solution mainly in a monodentate mode, although a small portion of bidentates occur. Dynamic association and dissociation between uranyls and nitrates take place in aqueous solution with a substantial amount of fluctuation in the number of various uranyl nitrate species. The average number of the uranyl mononitrate complexes shows a dependence on acid concentration consistent with equilibrium-constant analysis, namely, the concentration of [UO2NO3]+ increases with nitric acid concentration.

  2. Structural elucidation of dendritic host-guest complexes by X-ray crystallography and molecular dynamics simulations

    NARCIS (Netherlands)

    Chang, T.; Pieterse, K.; Broeren, M.A.C.; Kooijman, H.; Spek, A.L.; Hilbers, P.A.J.; Meijer, E.W.

    2007-01-01

    The multiple monovalent binding of adamantyl-urea poly(propyleneimine) dendrimers with carboxylic acid-urea guests was investigated using molecular dynamics simulations and X-ray crystallography to better understand the structure and behavior of the dynamic multivalent complex in solution. The

  3. Understanding Yield Anomalies in ICF Implosions via Fully Kinetic Simulations

    Science.gov (United States)

    Taitano, William

    2017-10-01

    In the quest towards ICF ignition, plasma kinetic effects are among prime candidates for explaining some significant discrepancies between experimental observations and rad-hydro simulations. To assess their importance, high-fidelity fully kinetic simulations of ICF capsule implosions are needed. Owing to the extremely multi-scale nature of the problem, kinetic codes have to overcome nontrivial numerical and algorithmic challenges, and very few options are currently available. Here, we present resolutions of some long-standing yield discrepancy conundrums using a novel, LANL-developed, 1D-2V Vlasov-Fokker-Planck code iFP. iFP possesses an unprecedented fidelity and features fully implicit time-stepping, exact mass, momentum, and energy conservation, and optimal grid adaptation in phase space, all of which are critically important for ensuring long-time numerical accuracy of the implosion simulations. Specifically, we concentrate on several anomalous yield degradation instances observed in Omega campaigns, with the so-called ``Rygg effect'', or an anomalous yield scaling with the fuel composition, being a prime example. Understanding the physical mechanisms responsible for such degradations in non-ignition-grade Omega experiments is of great interest, as such experiments are often used for platform and diagnostic development, which are then used in ignition-grade experiments on NIF. In the case of Rygg's experiments, effects of a kinetic stratification of fuel ions on the yield have been previously proposed as the anomaly explanation, studied with a kinetic code FPION, and found unimportant. We have revisited this issue with iFP and obtained excellent yield-over-clean agreement with the original Rygg results, and several subsequent experiments. This validates iFP and confirms that the kinetic fuel stratification is indeed at the root of the observed yield degradation. This work was sponsored by the Metropolis Postdoctoral Fellowship, LDRD office, Thermonuclear Burn

  4. Adaptive Planning: Understanding Organizational Workload to Capability/ Capacity through Modeling and Simulation

    Science.gov (United States)

    Hase, Chris

    2010-01-01

    In August 2003, the Secretary of Defense (SECDEF) established the Adaptive Planning (AP) initiative [1] with an objective of reducing the time necessary to develop and revise Combatant Commander (COCOM) contingency plans and increase SECDEF plan visibility. In addition to reducing the traditional plan development timeline from twenty-four months to less than twelve months (with a goal of six months)[2], AP increased plan visibility to Department of Defense (DoD) leadership through In-Progress Reviews (IPRs). The IPR process, as well as the increased number of campaign and contingency plans COCOMs had to develop, increased the workload while the number of planners remained fixed. Several efforts from collaborative planning tools to streamlined processes were initiated to compensate for the increased workload enabling COCOMS to better meet shorter planning timelines. This paper examines the Joint Strategic Capabilities Plan (JSCP) directed contingency planning and staffing requirements assigned to a combatant commander staff through the lens of modeling and simulation. The dynamics of developing a COCOM plan are captured with an ExtendSim [3] simulation. The resulting analysis provides a quantifiable means by which to measure a combatant commander staffs workload associated with development and staffing JSCP [4] directed contingency plans with COCOM capability/capacity. Modeling and simulation bring significant opportunities in measuring the sensitivity of key variables in the assessment of workload to capability/capacity analysis. Gaining an understanding of the relationship between plan complexity, number of plans, planning processes, and number of planners with time required for plan development provides valuable information to DoD leadership. Through modeling and simulation AP leadership can gain greater insight in making key decisions on knowing where to best allocate scarce resources in an effort to meet DoD planning objectives.

  5. Modelling of bentonite-granite solutes transfer from an in situ full-scale experiment to simulate a deep geological repository (Grimsel Test Site, Switzerland)

    International Nuclear Information System (INIS)

    Buil, B.; Gomez, P.; Pena, J.; Garralon, A.; Turrero, M.J.; Escribano, A.; Sanchez, L.; Duran, J.M.

    2010-01-01

    Research highlights: → The FEBEX experiment is a 1:1 simulation of a high level waste disposal facility in crystalline rock according to the Spanish radwaste disposal concept. → Solute transfer processes occurrs at the bentonite-granite interface. → An increase of Cl and Na is observed in granitic water of the surrounding of the experiment. → Solute transfer does not affect the sealing and thermo-hydromechanical properties of the engineered barriers. → A diffusive transport of Cl and Na simulated by 1D transport modeling with an effective diffusion coefficient of D e ≅ 5.0 E-11 m 2 /s. - Abstract: The FEBEX experiment is a 1:1 simulation of a high level waste disposal facility in crystalline rock according to the Spanish radwaste disposal concept. This experiment has been performed in a gallery drilled in the underground laboratory Grimsel Test Site (Switzerland). Two boreholes parallel to the FEBEX drift were drilled 20 and 60 cm away from the granite-bentonite interface to provide data on potential bentonite-granite solutes transfer. Periodic sampling and analysis of the major ions showed: (a) the existence of solutes transfer from the bentonite porewater towards the granite groundwater, explaining the Cl - and Na + contents of the latter; (b) that the concentration of the natural tracers coming into the granite groundwater from the bentonite porewater increased over time. This bentonite-granite solutes transfer was modelled in order to predict the increase in the Cl - and Na + concentrations of the granite groundwater. The modelled results seem to confirm that the mechanism of solute migration in this scenario is that of diffusive transport. An effective diffusion coefficient of D e = 5 x 10 -11 m 2 /s was that which best fitted the data obtained.

  6. Testing Understanding and Understanding Testing.

    Science.gov (United States)

    Pedersen, Jean; Ross, Peter

    1985-01-01

    Provides examples in which graphs are used in the statements of problems or in their solutions as a means of testing understanding of mathematical concepts. Examples (appropriate for a beginning course in calculus and analytic geometry) include slopes of lines and curves, quadratic formula, properties of the definite integral, and others. (JN)

  7. Direct and large-eddy simulation IX

    CERN Document Server

    Kuerten, Hans; Geurts, Bernard; Armenio, Vincenzo

    2015-01-01

    This volume reflects the state of the art of numerical simulation of transitional and turbulent flows and provides an active forum for discussion of recent developments in simulation techniques and understanding of flow physics. Following the tradition of earlier DLES workshops, these papers address numerous theoretical and physical aspects of transitional and turbulent flows. At an applied level it contributes to the solution of problems related to energy production, transportation, magneto-hydrodynamics and the environment. A special session is devoted to quality issues of LES. The ninth Workshop on 'Direct and Large-Eddy Simulation' (DLES-9) was held in Dresden, April 3-5, 2013, organized by the Institute of Fluid Mechanics at Technische Universität Dresden. This book is of interest to scientists and engineers, both at an early level in their career and at more senior levels.

  8. A SAS-based solution to evaluate study design efficiency of phase I pediatric oncology trials via discrete event simulation.

    Science.gov (United States)

    Barrett, Jeffrey S; Jayaraman, Bhuvana; Patel, Dimple; Skolnik, Jeffrey M

    2008-06-01

    Previous exploration of oncology study design efficiency has focused on Markov processes alone (probability-based events) without consideration for time dependencies. Barriers to study completion include time delays associated with patient accrual, inevaluability (IE), time to dose limiting toxicities (DLT) and administrative and review time. Discrete event simulation (DES) can incorporate probability-based assignment of DLT and IE frequency, correlated with cohort in the case of DLT, with time-based events defined by stochastic relationships. A SAS-based solution to examine study efficiency metrics and evaluate design modifications that would improve study efficiency is presented. Virtual patients are simulated with attributes defined from prior distributions of relevant patient characteristics. Study population datasets are read into SAS macros which select patients and enroll them into a study based on the specific design criteria if the study is open to enrollment. Waiting times, arrival times and time to study events are also sampled from prior distributions; post-processing of study simulations is provided within the decision macros and compared across designs in a separate post-processing algorithm. This solution is examined via comparison of the standard 3+3 decision rule relative to the "rolling 6" design, a newly proposed enrollment strategy for the phase I pediatric oncology setting.

  9. An adaptive nonlinear solution scheme for reservoir simulation

    Energy Technology Data Exchange (ETDEWEB)

    Lett, G.S. [Scientific Software - Intercomp, Inc., Denver, CO (United States)

    1996-12-31

    Numerical reservoir simulation involves solving large, nonlinear systems of PDE with strongly discontinuous coefficients. Because of the large demands on computer memory and CPU, most users must perform simulations on very coarse grids. The average properties of the fluids and rocks must be estimated on these grids. These coarse grid {open_quotes}effective{close_quotes} properties are costly to determine, and risky to use, since their optimal values depend on the fluid flow being simulated. Thus, they must be found by trial-and-error techniques, and the more coarse the grid, the poorer the results. This paper describes a numerical reservoir simulator which accepts fine scale properties and automatically generates multiple levels of coarse grid rock and fluid properties. The fine grid properties and the coarse grid simulation results are used to estimate discretization errors with multilevel error expansions. These expansions are local, and identify areas requiring local grid refinement. These refinements are added adoptively by the simulator, and the resulting composite grid equations are solved by a nonlinear Fast Adaptive Composite (FAC) Grid method, with a damped Newton algorithm being used on each local grid. The nonsymmetric linear system of equations resulting from Newton`s method are in turn solved by a preconditioned Conjugate Gradients-like algorithm. The scheme is demonstrated by performing fine and coarse grid simulations of several multiphase reservoirs from around the world.

  10. Visualization needs and techniques for astrophysical simulations

    International Nuclear Information System (INIS)

    Kapferer, W; Riser, T

    2008-01-01

    Numerical simulations have evolved continuously towards being an important field in astrophysics, equivalent to theory and observation. Due to the enormous developments in computer sciences, both hardware- and software-architecture, state-of-the-art simulations produce huge amounts of raw data with increasing complexity. In this paper some aspects of problems in the field of visualization in numerical astrophysics in combination with possible solutions are given. Commonly used visualization packages along with a newly developed approach to real-time visualization, incorporating shader programming to uncover the computational power of modern graphics cards, are presented. With these techniques at hand, real-time visualizations help scientists to understand the coherences in the results of their numerical simulations. Furthermore a fundamental problem in data analysis, i.e. coverage of metadata on how a visualization was created, is highlighted.

  11. On the hydration and conformation of cocaine in solution

    Science.gov (United States)

    Gillams, Richard J.; Lorenz, Christian D.; McLain, Sylvia E.

    2017-05-01

    In order to develop theories relating to the mechanism through which cocaine can diffuse across the blood-brain barrier, it is important to understand the interplay between the hydration of the molecule and the adopted conformation. Here key differences in the hydration of cocaine hydrochloride (CHC) and freebase cocaine (CFB) are highlighted on the atomic scale in solution, through the use of molecular dynamics simulations. By adopting different conformations, CHC and CFB experience differing hydration environments. The interplay between these two factors may account for the vast difference in solubility of these two molecules.

  12. Challenges and solutions for realistic room simulation

    Science.gov (United States)

    Begault, Durand R.

    2002-05-01

    Virtual room acoustic simulation (auralization) techniques have traditionally focused on answering questions related to speech intelligibility or musical quality, typically in large volumetric spaces. More recently, auralization techniques have been found to be important for the externalization of headphone-reproduced virtual acoustic images. Although externalization can be accomplished using a minimal simulation, data indicate that realistic auralizations need to be responsive to head motion cues for accurate localization. Computational demands increase when providing for the simulation of coupled spaces, small rooms lacking meaningful reverberant decays, or reflective surfaces in outdoor environments. Auditory threshold data for both early reflections and late reverberant energy levels indicate that much of the information captured in acoustical measurements is inaudible, minimizing the intensive computational requirements of real-time auralization systems. Results are presented for early reflection thresholds as a function of azimuth angle, arrival time, and sound-source type, and reverberation thresholds as a function of reverberation time and level within 250-Hz-2-kHz octave bands. Good agreement is found between data obtained in virtual room simulations and those obtained in real rooms, allowing a strategy for minimizing computational requirements of real-time auralization systems.

  13. Dispersion modeling by kinematic simulation: Cloud dispersion model

    International Nuclear Information System (INIS)

    Fung, J C H; Perkins, R J

    2008-01-01

    A new technique has been developed to compute mean and fluctuating concentrations in complex turbulent flows (tidal current near a coast and deep ocean). An initial distribution of material is discretized into any small clouds which are advected by a combination of the mean flow and large scale turbulence. The turbulence can be simulated either by kinematic simulation (KS) or direct numerical simulation. The clouds also diffuse relative to their centroids; the statistics for this are obtained from a separate calculation of the growth of individual clouds in small scale turbulence, generated by KS. The ensemble of discrete clouds is periodically re-discretized, to limit the size of the small clouds and prevent overlapping. The model is illustrated with simulations of dispersion in uniform flow, and the results are compared with analytic, steady state solutions. The aim of this study is to understand how pollutants disperses in a turbulent flow through a numerical simulation of fluid particle motion in a random flow field generated by Fourier modes. Although this homogeneous turbulent is rather a 'simple' flow, it represents a building block toward understanding pollutant dispersion in more complex flow. The results presented here are preliminary in nature, but we expect that similar qualitative results should be observed in a genuine turbulent flow.

  14. 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.

  15. Generalizing Source Geometry of Site Contamination by Simulating and Analyzing Analytical Solution of Three-Dimensional Solute Transport Model

    Directory of Open Access Journals (Sweden)

    Xingwei Wang

    2014-01-01

    Full Text Available Due to the uneven distribution of pollutions and blur edge of pollutant area, there will exist uncertainty of source term shape in advective-diffusion equation model of contaminant transport. How to generalize those irregular source terms and deal with those uncertainties is very critical but rarely studied in previous research. In this study, the fate and transport of contaminant from rectangular and elliptic source geometry were simulated based on a three-dimensional analytical solute transport model, and the source geometry generalization guideline was developed by comparing the migration of contaminant. The result indicated that the variation of source area size had no effect on pollution plume migration when the plume migrated as far as five times of source side length. The migration of pollution plume became slower with the increase of aquifer thickness. The contaminant concentration was decreasing with scale factor rising, and the differences among various scale factors became smaller with the distance to field increasing.

  16. On Fast Post-Processing of Global Positioning System Simulator Truth Data and Receiver Measurements and Solutions Data

    Science.gov (United States)

    Kizhner, Semion; Day, John H. (Technical Monitor)

    2000-01-01

    Post-Processing of data related to a Global Positioning System (GPS) simulation is an important activity in qualification of a GPS receiver for space flight. Because a GPS simulator is a critical resource it is desirable to move off the pertinent simulation data from the simulator as soon as a test is completed. The simulator data files are usually moved to a Personal Computer (PC), where the post-processing of the receiver logged measurements and solutions data and simulated data is performed. Typically post-processing is accomplished using PC-based commercial software languages and tools. Because of commercial software systems generality their general-purpose functions are notoriously slow and more than often are the bottleneck problem even for short duration experiments. For example, it may take 8 hours to post-process data from a 6-hour simulation. There is a need to do post-processing faster, especially in order to use the previous test results as feedback for a next simulation setup. This paper demonstrates that a fast software linear interpolation algorithm is applicable to a large class of engineering problems, like GPS simulation data post-processing, where computational time is a critical resource and is one of the most important considerations. An approach is developed that allows to speed-up post-processing by an order of magnitude. It is based on improving the post-processing bottleneck interpolation algorithm using apriori information that is specific to the GPS simulation application. The presented post-processing scheme was used in support of a few successful space flight missions carrying GPS receivers. A future approach to solving the post-processing performance problem using Field Programmable Gate Array (FPGA) technology is described.

  17. Making the Invisible Visible: Enhancing Students' Conceptual Understanding by Introducing Representations of Abstract Objects in a Simulation

    Science.gov (United States)

    Olympiou, Georgios; Zacharias, Zacharia; deJong, Ton

    2013-01-01

    This study aimed to identify if complementing representations of concrete objects with representations of abstract objects improves students' conceptual understanding as they use a simulation to experiment in the domain of "Light and Color". Moreover, we investigated whether students' prior knowledge is a factor that must be considered in deciding…

  18. [Effect of simulated heavy metal leaching solution of electroplating sludge on the bioactivity of Acidithiobacillus ferrooxidans].

    Science.gov (United States)

    Xie, Xin-Yuan; Sun, Pei-De; Lou, Ju-Qing; Guo, Mao-Xin; Ma, Wang-Gang

    2013-01-01

    An Acidithiobacillus ferrooxidans strain WZ-1 was isolated from the tannery sludge in Wenzhou, Zhejiang Province in China. The cell of WZ-1 strain is Gram negative and rod-shaped, its 16S rDNA sequence is closely related to that of Acidithiobacillus ferrooxidans ATCC23270 with 99% similarity. These results reveal that WZ-1 is a strain of Acidithiobacillus ferrooxidans. The effects of Ni2+, Cr3+, Cu2+, Zn2+ and 5 kinds of simulated leaching solutions of electroplating sludge on the bioactivity of Fe2+ oxidation and apparent respiratory rate of WZ-1 were investigated. The results showed that Ni2+ and Cr3+ did not have any influence on the bioactivity of WZ-1 at concentrations of 5.0 g x L(-1) and 0.1 g x L(-1), respectively. WZ-1 showed tolerance to high levels of Ni2+, Zn2+ (about 30.0 g x L(-1)), but it had lower tolerance to Cr3+ and Cu2+ (0.1 g x L(-1) Cr3+ and 2.5 g x L(-1) Cu2+). Different kinds of simulated leaching solution of electroplating sludge had significant differences in terms of their effects on the bioactivity of WZ-1 with a sequence of Cu/Ni/Cr/Zn > Cu/Ni/Zn > Cu/Cr/Zn > Cu/Ni/Cr > Ni/Cr/Zn.

  19. Derivation Method for the Foundation Boundaries of Hydraulic Numerical Simulation Models Based on the Elastic Boussinesq Solution

    Directory of Open Access Journals (Sweden)

    Jintao Song

    2015-01-01

    Full Text Available The foundation boundaries of numerical simulation models of hydraulic structures dominated by a vertical load are investigated. The method used is based on the stress formula for fundamental solutions to semi-infinite space body elastic mechanics under a vertical concentrated force. The limit method is introduced into the original formula, which is then partitioned and analyzed according to the direction of the depth extension of the foundation. The point load will be changed to a linear load with a length of 2a. Inverse proportion function assumptions are proposed at parameter a and depth l of the calculation points to solve the singularity questions of elastic stress in a semi-infinite space near the ground. Compared with the original formula, changing the point load to a linear load with a length of 2a is more reasonable. Finally, the boundary depth criterion of a hydraulic numerical simulation model is derived and applied to determine the depth boundary formula for gravity dam numerical simulations.

  20. Polymer solution phase separation: Microgravity simulation

    Science.gov (United States)

    Cerny, Lawrence C.; Sutter, James K.

    1989-01-01

    In many multicomponent systems, a transition from a single phase of uniform composition to a multiphase state with separated regions of different composition can be induced by changes in temperature and shear. The density difference between the phase and thermal and/or shear gradients within the system results in buoyancy driven convection. These differences affect kinetics of the phase separation if the system has a sufficiently low viscosity. This investigation presents more preliminary developments of a theoretical model in order to describe effects of the buoyancy driven convection in phase separation kinetics. Polymer solutions were employed as model systems because of the ease with which density differences can be systematically varied and because of the importance of phase separation in the processing and properties of polymeric materials. The results indicate that the kinetics of the phase separation can be performed viscometrically using laser light scattering as a principle means of following the process quantitatively. Isopycnic polymer solutions were used to determine the viscosity and density difference limits for polymer phase separation.

  1. A New Heuristic Providing an Effective Initial Solution for a Simulated Annealing approach to Energy Resource Scheduling in Smart Grids

    DEFF Research Database (Denmark)

    Sousa, Tiago M; Morais, Hugo; Castro, R.

    2014-01-01

    scheduling problem. Therefore, the use of metaheuristics is required to obtain good solutions in a reasonable amount of time. This paper proposes two new heuristics, called naive electric vehicles charge and discharge allocation and generation tournament based on cost, developed to obtain an initial solution...... to be used in the energy resource scheduling methodology based on simulated annealing previously developed by the authors. The case study considers two scenarios with 1000 and 2000 electric vehicles connected in a distribution network. The proposed heuristics are compared with a deterministic approach...

  2. Parallel processing for a 1-D time-dependent solution to impurity rate equations for fusion plasma simulations

    International Nuclear Information System (INIS)

    Veerasingam, R.

    1990-01-01

    In fusion plasmas impurities such as carbon, oxygen or nickel can contaminate the plasma and cause degradation of the performance of a fusion device through radiation. However, impurities can also be used as diagnostics to obtain information about a plasma through spectroscopic experiments which can then be used in plasma modeling and simulations. In the past, serial algorithms have been described for either the time dependent or steady state problem. In this paper, we describe a parallel procedure adopted to solve the time-dependent problem. It can be shown that for the steady state problem a parallel procedure would not be a useful application of parallelization because a few seconds of the Central Processing Unit time on a CRAY-XMP or IBM 3090/600S would suffice to obtain the solution, while this is not the case for the time-dependent problem. In order to study the effects of low Z and high Z impurities on the final state of a plasma, time-dependent solutions are necessary. For purposes of diagnostics and comparisons with experiments, a fast turn around time of the simulations would be advantageous. We have implemented a parallel algorithm on and IBM 3090/600S and tested its performance for a typical set of fusion plasma parameters. 4 refs., 1 tab

  3. Atomistic simulation of solid solution hardening in Mg/Al alloys: Examination of composition scaling and thermo-mechanical relationships

    International Nuclear Information System (INIS)

    Yi, Peng; Cammarata, Robert C.; Falk, Michael L.

    2016-01-01

    Dislocation mobility in a solid solution was studied using atomistic simulations of an Mg/Al system. The critical resolved shear stress (CRSS) for the dislocations on the basal plane was calculated at temperatures from 0 K to 500 K with solute concentrations from 0 to 7 at%, and with four different strain rates. Solute hardening of the CRSS is decomposed into two contributions: one scales with c 2/3 , where c is the solute concentration, and the other scales with c 1 . The former was consistent with the Labusch model for local solute obstacles, and the latter was related to the athermal plateau stress due to the long range solute effect. A thermo-mechanical model was then used to analyze the temperature and strain rate dependences of the CRSS, and it yielded self-consistent and realistic results. The scaling laws were confirmed and the thermo-mechanical model was successfully parameterized using experimental measurements of the CRSS for Mg/Al alloys under quasi-static conditions. The predicted strain rate sensitivity from the experimental measurements of the CRSS is in reasonable agreement with separate mechanical tests. The concentration scaling and the thermo-mechanical relationships provide a potential tool to analytically relate the structural and thermodynamic parameters on the microscopic level with the macroscopic mechanical properties arising from dislocation mediated deformation.

  4. Modeling and simulation of storm surge on Staten Island to understand inundation mitigation strategies

    Science.gov (United States)

    Kress, Michael E.; Benimoff, Alan I.; Fritz, William J.; Thatcher, Cindy A.; Blanton, Brian O.; Dzedzits, Eugene

    2016-01-01

    Hurricane Sandy made landfall on October 29, 2012, near Brigantine, New Jersey, and had a transformative impact on Staten Island and the New York Metropolitan area. Of the 43 New York City fatalities, 23 occurred on Staten Island. The borough, with a population of approximately 500,000, experienced some of the most devastating impacts of the storm. Since Hurricane Sandy, protective dunes have been constructed on the southeast shore of Staten Island. ADCIRC+SWAN model simulations run on The City University of New York's Cray XE6M, housed at the College of Staten Island, using updated topographic data show that the coast of Staten Island is still susceptible to tidal surge similar to those generated by Hurricane Sandy. Sandy hindcast simulations of storm surges focusing on Staten Island are in good agreement with observed storm tide measurements. Model results calculated from fine-scaled and coarse-scaled computational grids demonstrate that finer grids better resolve small differences in the topography of critical hydraulic control structures, which affect storm surge inundation levels. The storm surge simulations, based on post-storm topography obtained from high-resolution lidar, provide much-needed information to understand Staten Island's changing vulnerability to storm surge inundation. The results of fine-scale storm surge simulations can be used to inform efforts to improve resiliency to future storms. For example, protective barriers contain planned gaps in the dunes to provide for beach access that may inadvertently increase the vulnerability of the area.

  5. Stochastic analysis for finance with simulations

    CERN Document Server

    Choe, Geon Ho

    2016-01-01

    This book is an introduction to stochastic analysis and quantitative finance; it includes both theoretical and computational methods. Topics covered are stochastic calculus, option pricing, optimal portfolio investment, and interest rate models. Also included are simulations of stochastic phenomena, numerical solutions of the Black–Scholes–Merton equation, Monte Carlo methods, and time series. Basic measure theory is used as a tool to describe probabilistic phenomena. The level of familiarity with computer programming is kept to a minimum. To make the book accessible to a wider audience, some background mathematical facts are included in the first part of the book and also in the appendices. This work attempts to bridge the gap between mathematics and finance by using diagrams, graphs and simulations in addition to rigorous theoretical exposition. Simulations are not only used as the computational method in quantitative finance, but they can also facilitate an intuitive and deeper understanding of theoret...

  6. On the microstructure of organic solutions of mono-carboxylic acids: Combined study by infrared spectroscopy, small-angle neutron scattering and molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Eremin, Roman A., E-mail: era@jinr.ru [Joint Institute for Nuclear Research, Dubna 141980 (Russian Federation); Kholmurodov, Kholmirzo T. [Joint Institute for Nuclear Research, Dubna 141980 (Russian Federation); International University “Dubna”, Dubna 141980 (Russian Federation); Petrenko, Viktor I. [Joint Institute for Nuclear Research, Dubna 141980 (Russian Federation); Taras Shevchenko National University of Kyiv, Kyiv 03022 (Ukraine); Rosta, László [Wigner Research Centre for Physics, Hungarian Academy of Sciences, Budapest H-1525 (Hungary); Grigoryeva, Natalia A. [Faculty of Physics, Saint-Petersburg State University, 198504 Saint-Petersburg (Russian Federation); Avdeev, Mikhail V. [Joint Institute for Nuclear Research, Dubna 141980 (Russian Federation)

    2015-11-05

    Highlights: • The model of the scattering particle for a reliable SANS analysis is proposed. • The structural parameters of saturated mono-carboxylic acids in solutions are obtained. • The differences in nematic transitions correlate to solvation peculiarities. - Abstract: The data of infrared spectroscopy (IR), molecular dynamics (MD) simulations and small-angle neutron scattering (SANS) have been combined to conclude about the nanoscale structural organization of organic non-polar solutions of saturated mono-carboxylic acids with different alkyl chain lengths for diluted solutions of saturated myristic (C14) and stearic (C18) acids in benzene and decalin. In particular, the degree of dimerization was found from the IR spectra. The structural anisotropy of the acids and their dimers was used in the treatment of the data of MD simulations to describe the solute–solvent interface in a cylindrical approximation and show its rather strong influence on SANS. The corresponding scattering length density profiles were used to fit the experimental SANS data comprising the information about the acid molecule isomerization. The SANS data from concentrated solutions showed a partial self-assembling of the acids within the nematic transition is different for two solvents due to lyophobic peculiarities.

  7. Assimilation of ocean colour to improve the simulation and understanding of the North West European shelf-sea ecosystem

    Science.gov (United States)

    Ciavatta, Stefano; Brewin, Robert; Skakala, Jozef; Sursham, David; Ford, David

    2017-04-01

    Shelf-seas and coastal zones provide essential goods and services to humankind, such as fisheries, aquaculture, tourism and climate regulation. The understanding and management of these regions can be enhanced by merging ocean-colour observations and marine ecosystem simulations through data assimilation, which provides (sub)optimal estimates of key biogeochemical variables. Here we present a range of applications of ocean-colour data assimilation in the North West European shelf-sea. A reanalysis application illustrates that assimilation of error-characterized chlorophyll concentrations could provide a map of the shelf sea vulnerability to oxygen deficiency, as well as estimates of the shelf sea uptake of atmospheric carbon dioxide (CO2) in the last decade. The interannual variability of CO2 uptake and its uncertainty were related significantly to interannual fluctuations of the simulated primary production. However, the reanalysis also indicates that assimilation of total chlorophyll did not improve significantly the simulation of some other variables, e.g. nutrients. We show that the assimilation of alternative products derived from ocean colour (i.e. spectral diffuse attenuation coefficient and phytoplankton size classes) can overcome this limitation. In fact, these products can constrain a larger number of model variables, which define either the underwater light field or the structure of the lower trophic levels. Therefore, the assimilation of such ocean-colour products into marine ecosystem models is an advantageous novel approach to improve the understanding and simulation of shelf-sea environments.

  8. Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.

    Science.gov (United States)

    Park, Sungnam; Odelius, Michael; Gaffney, Kelly J

    2009-06-04

    The structural and dynamical properties of aqueous ionic solutions influence a wide range of natural and biological processes. In these solutions, water has the opportunity to form hydrogen bonds with other water molecules and anions. Knowing the time scale with which these configurations interconvert represents a key factor to understanding the influence of molecular scale heterogeneity on chemical events in aqueous ionic solutions. We have used ultrafast IR spectroscopy and Car-Parrinello molecular dynamics (CPMD) simulations to investigate the hydrogen bond (H-bond) structural dynamics in aqueous 6 M sodium perchlorate (NaClO4) solution. We have measured the H-bond exchange dynamics between spectrally distinct water-water and water-anion H-bond configurations with 2DIR spectroscopy and the orientational relaxation dynamics of water molecules in different H-bond configurations with polarization-selective IR pump-probe experiments. The experimental H-bond exchange time correlates strongly with the experimental orientational relaxation time of water molecules. This agrees with prior observations in water and aqueous halide solutions, and has been interpreted within the context of an orientational jump model for the H-bond exchange. The CPMD simulations performed on aqueous 6 M NaClO4 solution clearly demonstrate that water molecules organize into two radially and angularly distinct structural subshells within the first solvation shell of the perchlorate anion, with one subshell possessing the majority of the water molecules that donate H-bonds to perchlorate anions and the other subshell possessing predominantly water molecules that donate two H-bonds to other water molecules. Due to the high ionic concentration used in the simulations, essentially all water molecules reside in the first ionic solvation shells. The CPMD simulations also demonstrate that the molecular exchange between these two structurally distinct subshells proceeds more slowly than the H

  9. Visualization and Analysis of Climate Simulation Performance Data

    Science.gov (United States)

    Röber, Niklas; Adamidis, Panagiotis; Behrens, Jörg

    2015-04-01

    Visualization is the key process of transforming abstract (scientific) data into a graphical representation, to aid in the understanding of the information hidden within the data. Climate simulation data sets are typically quite large, time varying, and consist of many different variables sampled on an underlying grid. A large variety of climate models - and sub models - exist to simulate various aspects of the climate system. Generally, one is mainly interested in the physical variables produced by the simulation runs, but model developers are also interested in performance data measured along with these simulations. Climate simulation models are carefully developed complex software systems, designed to run in parallel on large HPC systems. An important goal thereby is to utilize the entire hardware as efficiently as possible, that is, to distribute the workload as even as possible among the individual components. This is a very challenging task, and detailed performance data, such as timings, cache misses etc. have to be used to locate and understand performance problems in order to optimize the model implementation. Furthermore, the correlation of performance data to the processes of the application and the sub-domains of the decomposed underlying grid is vital when addressing communication and load imbalance issues. High resolution climate simulations are carried out on tens to hundreds of thousands of cores, thus yielding a vast amount of profiling data, which cannot be analyzed without appropriate visualization techniques. This PICO presentation displays and discusses the ICON simulation model, which is jointly developed by the Max Planck Institute for Meteorology and the German Weather Service and in partnership with DKRZ. The visualization and analysis of the models performance data allows us to optimize and fine tune the model, as well as to understand its execution on the HPC system. We show and discuss our workflow, as well as present new ideas and

  10. Comparison of simulation and experimental results for a model aqueous tert-butanol solution

    Science.gov (United States)

    Overduin, S. D.; Patey, G. N.

    2017-07-01

    Molecular dynamics simulations are used to investigate the behavior of aqueous tert-butanol (TBA) solutions for a range of temperatures, using the CHARMM generalized force field (CGenFF) to model TBA and the TIP4P/2005 or TIP4P-Ew water model. Simulation results for the density, isothermal compressibility, constant pressure heat capacity, and self-diffusion coefficients are in good accord with experimental measurements. Agreement with the experiment is particularly good at low TBA concentration, where experiments have revealed anomalies in a number of thermodynamic properties. Importantly, the CGenFF model does not exhibit liquid-liquid demixing at temperatures between 290 and 320 K (for systems of 32 000 molecules), in contrast with the situation for several other common TBA models [R. Gupta and G. N. Patey, J. Chem. Phys. 137, 034509 (2012)]. However, whereas real water and TBA are miscible at all temperatures where the liquid is stable, we observe some evidence of demixing at 340 K and above. To evaluate the structural properties at low concentrations, we compare with both neutron scattering and recent spectroscopic measurements. This reveals that while the CGenFF model is a definite improvement over other models that have been considered, the TBA molecules still exhibit a tendency to associate at low concentrations that is somewhat stronger than that indicated by experiments. Finally, we discuss the range and decay times of the long-range correlations, providing an indication of the system size and simulation times that are necessary in order to obtain reliable results for certain properties.

  11. Lunar Dust and Lunar Simulant Activation, Monitoring, Solution and Cellular Toxicity Properties

    Science.gov (United States)

    Wallace, William; Jeevarajan, A. S.

    2009-01-01

    During the Apollo missions, many undesirable situations were encountered that must be mitigated prior to returning humans to the moon. Lunar dust (that part of the lunar regolith less than 20 microns in diameter) was found to produce several problems with mechanical equipment and could have conceivably produced harmful physiological effects for the astronauts. For instance, the abrasive nature of the dust was found to cause malfunctions of various joints and seals of the spacecraft and suits. Additionally, though efforts were made to exclude lunar dust from the cabin of the lunar module, a significant amount of material nonetheless found its way inside. With the loss of gravity correlated with ascent from the lunar surface, much of the finer fraction of this dust began to float and was inhaled by the astronauts. The short visits tothe Moon during Apollo lessened exposure to the dust, but the plan for future lunar stays of up to six months demands that methods be developed to minimize the risk of dust inhalation. The guidelines for what constitutes "safe" exposure will guide the development of engineering controls aimed at preventing the presence of dust in the lunar habitat. This work has shown the effects of grinding on the activation level of lunar dust, the changes in dissolution properties of lunar simulant, and the production of cytokines by cellular systems. Grinding of lunar dust leads to the production of radicals in solution and increased dissolution of lunar simulant in buffers of different pH. Additionally, ground lunar simulant has been shown to promote the production of IL-6 and IL-8, pro-inflammatory cytokines, by alveolar epithelial cells. These results provide evidence of the need for further studies on these materials prior to returning to the lunar surface.

  12. Geochemistry and the Understanding of Groundwater Systems

    Science.gov (United States)

    Glynn, P. D.; Plummer, L. N.; Weissmann, G. S.; Stute, M.

    2009-12-01

    Geochemical techniques and concepts have made major contributions to the understanding of groundwater systems. Advances continue to be made through (1) development of measurement and characterization techniques, (2) improvements in computer technology, networks and numerical modeling, (3) investigation of coupled geologic, hydrologic, geochemical and biologic processes, and (4) scaling of individual observations, processes or subsystem models into larger coherent model frameworks. Many applications benefit from progress in these areas, such as: (1) understanding paleoenvironments, in particular paleoclimate, through the use of groundwater archives, (2) assessing the sustainability (recharge and depletion) of groundwater resources, and (3) their vulnerability to contamination, (4) evaluating the capacity and consequences of subsurface waste isolation (e.g. geologic carbon sequestration, nuclear and chemical waste disposal), (5) assessing the potential for mitigation/transformation of anthropogenic contaminants in groundwater systems, and (6) understanding the effect of groundwater lag times in ecosystem-scale responses to natural events, land-use changes, human impacts, and remediation efforts. Obtaining “representative” groundwater samples is difficult and progress in obtaining “representative” samples, or interpreting them, requires new techniques in characterizing groundwater system heterogeneity. Better characterization and simulation of groundwater system heterogeneity (both physical and geochemical) is critical to interpreting the meaning of groundwater “ages”; to understanding and predicting groundwater flow, solute transport, and geochemical evolution; and to quantifying groundwater recharge and discharge processes. Research advances will also come from greater use and progress (1) in the application of environmental tracers to ground water dating and in the analysis of new geochemical tracers (e.g. compound specific isotopic analyses, noble gas

  13. The effect of functionalized polycarboxylate structures as corrosion inhibitors in a simulated concrete pore solution

    Science.gov (United States)

    Fazayel, A. S.; Khorasani, M.; Sarabi, A. A.

    2018-05-01

    In this study, the effects of polycarboxylate derivatives with different comonomers and functional groups on the control or reduction of corrosion in steel specimens were evaluated through electrochemical impedance spectroscopy (EIS) and potentiodynamic analysis. A highly alkaline contaminated concrete pore solution (CPS) containing chlorides was used to simulate the pitting corrosion, and according to the results, the mechanism of inhibitive action was determined. Both the inhibition efficiency and pitting corrosion inhibition of methacrylate-copolymers were in the order of poly methacrylate-co acrylamide > poly methacrylate-co-2-acrylamido-2 methylpropane sulfonic acid > poly methacrylate-co-hydroxyethyl methacrylate. In addition, the corrosion potential of steel specimens in all studied concentrations of NaCl with different concentrations of polymethacrylate-co acrylamide (as the best inhibitor in this study) in saturated Ca(OH)2 solution showed almost an identical trend. Polymethacrylic acid-co-acrylamide showed a 92.35% inhibitor efficiency in the saturated Ca(OH)2 solution containing 1.8 wt.% chlorides and could effectively reduce the corrosion rate. Even at 3.5 wt.% of NaCl, this inhibitor could remarkably reduce the destructive effect of chloride ion attacks on the steel surface and passive film. The inhibition effect of these polymeric inhibitors seemed to be due to the formation of a barrier layer on the metal surface, approved by the well-known adsorption mechanism of organic molecules at the metal/solution interface. The results of SEM, EDS and AFM investigations were also in agreement with the outcomes of electrochemical studies.

  14. Concentrated Aqueous Sodium Chloride Solution in Clays at Thermodynamic Conditions of Hydraulic Fracturing: Insight from Molecular Dynamics Simulations.

    Czech Academy of Sciences Publication Activity Database

    Svoboda, Martin; Lísal, Martin

    2018-01-01

    Roč. 148, č. 22 (2018), č. článku 222806. ISSN 0021-9606 R&D Projects: GA ČR GA17-25100S EU Projects: European Commission(XE) 640979 - ShaleXenvironmenT Institutional support: RVO:67985858 Keywords : aqueous NaCl solutions * hydrogen bond networks * molecular dynamics simulations Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.965, year: 2016

  15. Factors responsible for the aggregation behavior of hydrophobic polyelectrolyte PEA in aqueous solution studied by molecular dynamics simulations.

    Science.gov (United States)

    Sappidi, Praveenkumar; Natarajan, Upendra

    2017-08-01

    Self-association (i.e. interchain aggregation) behavior of atactic poly(ethacrylic acid) PEA in dilute aqueous solution as function of degree-of-neutralization by Na + counter-ions (i.e. charge fraction f) was investigated by molecular dynamics simulations. Aggregation is found to occur in the range 0≤f≤0.7 in agreement with experimental results compared at specified polymer concentration C p =0.36mol/l in dilute solution. The macromolecular solution was characterized and analysed for radius-of-gyration, torsion angle distribution, inter and intra-molecular hydrogen bonds, radial distribution functions of intermolecular and inter-atomic pairs, inter-chain contacts and solvation enthalpy. The PEA chains form aggregate through attractive inter-chain interaction via hydrogen bonding, in the range fenthalpy. The PEA solvation enthalpy becomes increasingly favorable with increase in f. The transition enthalpy change, in going from uncharged (acid) state to fully charged state (f=1) is unfavorable towards aggregate formation. Copyright © 2017 Elsevier Inc. All rights reserved.

  16. On the solution self-assembly of nanocolloidal brushes: insights from simulations

    International Nuclear Information System (INIS)

    Striolo, Alberto

    2008-01-01

    The synthesis of novel nanoparticles with exceptional properties continues to stimulate the search for advanced applications in fields as diverse as solar energy harvesting and polymer reinforcement. It is widely recognized that to practically exploit the promised benefits it is necessary to guide the assembly of the various nanoparticles into well-defined supra-molecular structures. Towards this goal, we report Monte Carlo simulation results for the self-assembly of spherical nanoparticles in implicit solvent. The nanoparticles interact solely via dispersive interactions, modeled as square-well potentials. To control the morphology of the self-assembled aggregates, side chains are grafted on specific locations on the nanoparticle surface (i.e., on the equator, on the tropics, on the entire tropical region, or uniformly on the nanoparticle surface). The results are discussed in terms of average cluster size, probability of observing aggregates of given size, and aggregate radius of gyration and asphericity as a function of the aggregate size. The parameters of interest are the solution conditions and the nanoparticle volume fraction (always in the dilute regime). As shown in previous reports (e.g., Striolo 2007 Small 3 628), the nanoparticles form insoluble agglomerates in the absence of the side chains. When the side chains are long and uniformly distributed on the nanoparticles, these remain individually dispersed in solution. More importantly, when the side chains are grafted on selected locations on the nanoparticles, these self-assemble, yielding structures composed of up to 7-10 nanoparticles. The number of grafted side chains is the parameter that predominantly determines the average aggregate size, while the aggregate morphology can be tuned by appropriately controlling the distribution and length of the grafted side chains.

  17. Cyclic deformation-induced solute transport in tissue scaffolds with computer designed, interconnected, pore networks: experiments and simulations.

    Science.gov (United States)

    Den Buijs, Jorn Op; Dragomir-Daescu, Dan; Ritman, Erik L

    2009-08-01

    Nutrient supply and waste removal in porous tissue engineering scaffolds decrease from the periphery to the center, leading to limited depth of ingrowth of new tissue into the scaffold. However, as many tissues experience cyclic physiological strains, this may provide a mechanism to enhance solute transport in vivo before vascularization of the scaffold. The hypothesis of this study was that pore cross-sectional geometry and interconnectivity are of major importance for the effectiveness of cyclic deformation-induced solute transport. Transparent elastic polyurethane scaffolds, with computer-programmed design of pore networks in the form of interconnected channels, were fabricated using a 3D printing and injection molding technique. The scaffold pores were loaded with a colored tracer for optical contrast, cyclically compressed with deformations of 10 and 15% of the original undeformed height at 1.0 Hz. Digital imaging was used to quantify the spatial distribution of the tracer concentration within the pores. Numerical simulations of a fluid-structure interaction model of deformation-induced solute transport were compared to the experimental data. The results of experiments and modeling agreed well and showed that pore interconnectivity heavily influences deformation-induced solute transport. Pore cross-sectional geometry appears to be of less relative importance in interconnected pore networks. Validated computer models of solute transport can be used to design optimal scaffold pore geometries that will enhance the convective transport of nutrients inside the scaffold and the removal of waste, thus improving the cell survivability deep inside the scaffold.

  18. Weak Solution and Weakly Uniformly Bounded Solution of Impulsive Heat Equations Containing “Maximum” Temperature

    Directory of Open Access Journals (Sweden)

    Oyelami, Benjamin Oyediran

    2013-09-01

    Full Text Available In this paper, criteria for the existence of weak solutions and uniformly weak bounded solution of impulsive heat equation containing maximum temperature are investigated and results obtained. An example is given for heat flow system with impulsive temperature using maximum temperature simulator and criteria for the uniformly weak bounded of solutions of the system are obtained.

  19. Treatment of Simulated Soil Decontamination Waste Solution by Ferrocyanide-Anion Exchange Resin Beads

    Energy Technology Data Exchange (ETDEWEB)

    Won, Hui Jun; Kim, Min Gil; Kim, Gye Nam; Jung, Chung Hun; Park, Jin Ho; Oh, Won Zin [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2005-03-15

    Preparation of ferrocyanide-anion exchange resin and adsorption test of the prepared resin on the Cs{sup -} ion were performed. Adsorption capability of the prepared resin on the Cs{sup -} ion in the simulated citric acid based soil decontamination waste solution was 4 times greater than that of the commercial cation exchange resin. Adsorption equilibrium of the prepared resin on the Cs{sup -} ion reached within 360 minutes. Adsorption capability on the Cs{sup -} ion became to decrease above the necessary Co{sup 2-} ion concentration in the experimental range. Recycling test of the spent ion exchange resin by the successive application of hydrogen peroxide and hydrazine was also performed. It was found that desorption of Cs{sup -} ion from the resin occurred to satisfy the electroneutrality condition without any degradation of the resin.

  20. Using Modeling and Simulation to Complement Testing for Increased Understanding of Weapon Subassembly Response.

    Energy Technology Data Exchange (ETDEWEB)

    Wong, Michael K. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Davidson, Megan [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    As part of Sandia’s nuclear deterrence mission, the B61-12 Life Extension Program (LEP) aims to modernize the aging weapon system. Modernization requires requalification and Sandia is using high performance computing to perform advanced computational simulations to better understand, evaluate, and verify weapon system performance in conjunction with limited physical testing. The Nose Bomb Subassembly (NBSA) of the B61-12 is responsible for producing a fuzing signal upon ground impact. The fuzing signal is dependent upon electromechanical impact sensors producing valid electrical fuzing signals at impact. Computer generated models were used to assess the timing between the impact sensor’s response to the deceleration of impact and damage to major components and system subassemblies. The modeling and simulation team worked alongside the physical test team to design a large-scale reverse ballistic test to not only assess system performance, but to also validate their computational models. The reverse ballistic test conducted at Sandia’s sled test facility sent a rocket sled with a representative target into a stationary B61-12 (NBSA) to characterize the nose crush and functional response of NBSA components. Data obtained from data recorders and high-speed photometrics were integrated with previously generated computer models in order to refine and validate the model’s ability to reliably simulate real-world effects. Large-scale tests are impractical to conduct for every single impact scenario. By creating reliable computer models, we can perform simulations that identify trends and produce estimates of outcomes over the entire range of required impact conditions. Sandia’s HPCs enable geometric resolution that was unachievable before, allowing for more fidelity and detail, and creating simulations that can provide insight to support evaluation of requirements and performance margins. As computing resources continue to improve, researchers at Sandia are hoping

  1. MO-D-PinS Room/Hall E-03: Ingenia MR-RT with MRCAT for MR-Based Radiotherapy Simulation

    International Nuclear Information System (INIS)

    Warner, L.

    2016-01-01

    MRI, with its excellent soft tissue contrast and its ability to provide physiological as well as anatomical information, is becoming increasingly used in radiation therapy for treatment planning, image-guided radiation therapy, and treatment evaluation. This session will explore solutions to integrating MRI into the simulation process. Obstacles for using MRI for simulation include distortions and artifacts, image acquisition speed, complexity of imaging techniques, and lack of electron density information. Partners in Solutions presents vendor representatives who will present their approaches to meeting these challenges and others. An increased awareness of how MRI simulation works will allow physicists to better understand and use this powerful technique. The speakers are all employees who are presenting information about their company’s products.

  2. Direct numerical simulation and modeling of turbulent natural convection in a vertical differentially heated slot; Simulation numerique directe et modelisation de la convection naturelle turbulente dans un canal differentiellement chauffe

    Energy Technology Data Exchange (ETDEWEB)

    Boudjemadi, R.

    1996-03-01

    The main objectives of this thesis are the direct numerical simulation of natural convection in a vertical differentially heated slot and the improvements of second-order turbulence modelling. A three-dimensional direct numerical simulation code has been developed in order to gain a better understanding of turbulence properties in natural convection flows. This code has been validated in several physical configurations: non-stratified natural convection flows (conduction solution), stratified natural convection flows (double boundary layer solution), transitional and turbulent Poiseuille flows. For the conduction solution, the turbulent regime was reached at a Rayleigh number of 1*10{sup 5} and 5.4*10{sup 5}. A detailed analysis of these results has revealed the principal qualities of the available models but has also pointed our their shortcomings. This data base has been used in order to improve the triple correlations transport models and to select the turbulent time scales suitable for such flows. (author). 122 refs., figs., tabs., 4 appends.

  3. Simulation modeling to understand how selective foraging by beaver can drive the structure and function of a willow community

    Science.gov (United States)

    Peinetti, H.R.; Baker, B.W.; Coughenour, M.B.

    2009-01-01

    Beaver-willow (Castor-Salix) communities are a unique and vital component of healthy wetlands throughout the Holarctic region. Beaver selectively forage willow to provide fresh food, stored winter food, and construction material. The effects of this complex foraging behavior on the structure and function of willow communities is poorly understood. Simulation modeling may help ecologists understand these complex interactions. In this study, a modified version of the SAVANNA ecosystem model was developed to better understand how beaver foraging affects the structure and function of a willow community in a simulated riparian ecosystem in Rocky Mountain National Park, Colorado (RMNP). The model represents willow in terms of plant and stem dynamics and beaver foraging in terms of the quantity and quality of stems cut to meet the energetic and life history requirements of beaver. Given a site where all stems were equally available, the model suggested a simulated beaver family of 2 adults, 2 yearlings, and 2 kits required a minimum of 4 ha of willow (containing about10 stems m-2) to persist in a steady-state condition. Beaver created a willow community where the annual net primary productivity (ANPP) was 2 times higher and plant architecture was more diverse than the willow community without beaver. Beaver foraging created a plant architecture dominated by medium size willow plants, which likely explains how beaver can increase ANPP. Long-term simulations suggested that woody biomass stabilized at similar values even though availability differed greatly at initial condition. Simulations also suggested that willow ANPP increased across a range of beaver densities until beaver became food limited. Thus, selective foraging by beaver increased productivity, decreased biomass, and increased structural heterogeneity in a simulated willow community.

  4. Mathematical simulation and calculation of the continuous countercurrent process of ion-exchange extraction of strontium from strongly mineralized solutions

    International Nuclear Information System (INIS)

    Nikashina, V.A.; Guryanova, L.N.; Baturova, L.L.; Venetsianov, E.V.; Ivanov, V.A.; Nikolaev, N.P.

    1993-01-01

    The program open-quotes Countercurrentclose quotes is developed for the simulation of a continuous ion-exchange extraction of strontium from strongly mineralized NaCl and CaCl 2 solutions using a KB-4 carboxylic cation-exchanger in the countercurrent columns. The program allows one to Calculate the conditions of Ca and Sr separation depending on the mode of operation at the sorption and regeneration stages, the residual Sr content on the overloaded sorbent, and the Sr separation on incompletely regenerated KB-4. It also makes it possible to find the optimal separation conditions. The program open-quotes Countercurrentclose quotes can be also used to simulate other ion-exchange processes

  5. Solid-state-drives (SSDs) modeling simulation tools & strategies

    CERN Document Server

    2017-01-01

    This book introduces simulation tools and strategies for complex systems of solid-state-drives (SSDs) which consist of a flash multi-core microcontroller plus NAND flash memories. It provides a broad overview of the most popular simulation tools, with special focus on open source solutions. VSSIM, NANDFlashSim and DiskSim are benchmarked against performances of real SSDs under different traffic workloads. PROs and CONs of each simulator are analyzed, and it is clearly indicated which kind of answers each of them can give and at a what price. It is explained, that speed and precision do not go hand in hand, and it is important to understand when to simulate what, and with which tool. Being able to simulate SSD’s performances is mandatory to meet time-to-market, together with product cost and quality. Over the last few years the authors developed an advanced simulator named “SSDExplorer” which has been used to evaluate multiple phenomena with great accuracy, from QoS (Quality Of Service) to Read Retry, fr...

  6. Simulated jury and brain storm: Understanding the implementation of Belo Monte Hydroelectric dam

    Directory of Open Access Journals (Sweden)

    Marcos Marques Formigosa

    2017-12-01

    Full Text Available The physics teaching still finds many obstacles in basic education, mainly because of the strong resistance that we find within its methodologies, still centered in the didactic book and the memorization of formulas and laws. This manuscript aims to present the results of the strategies of Simulated Jury and Brain Storm developed in a Countryside Education Degree (emphasis in Natural Sciences, specifically at Fundamentals of Physics III in two classes of the 4th Period, in the countryside Of Paraense Amazon. In one class we used the strategy Cerebral Storm and another strategy was the Simulated Jury, the Electricity content. The analyzes were made based on the reports of the students in the class and notes made by the teacher/researcher. These developed strategies allowed the rupture of the stereotypes presented among the students about the methodologies used by their teachers in teaching Physics contents, which was based on traditional expository classes, and with the strategies used they realized that they can approach the contents of and, above all, led them to a critical reality understanding in which they are inserted.

  7. Development of capability for microtopography-resolving simulations of hydrologic processes in permafrost affected regions

    Science.gov (United States)

    Painter, S.; Moulton, J. D.; Berndt, M.; Coon, E.; Garimella, R.; Lewis, K. C.; Manzini, G.; Mishra, P.; Travis, B. J.; Wilson, C. J.

    2012-12-01

    The frozen soils of the Arctic and subarctic regions contain vast amounts of stored organic carbon. This carbon is vulnerable to release to the atmosphere as temperatures warm and permafrost degrades. Understanding the response of the subsurface and surface hydrologic system to degrading permafrost is key to understanding the rate, timing, and chemical form of potential carbon releases to the atmosphere. Simulating the hydrologic system in degrading permafrost regions is challenging because of the potential for topographic evolution and associated drainage network reorganization as permafrost thaws and massive ground ice melts. The critical process models required for simulating hydrology include subsurface thermal hydrology of freezing/thawing soils, thermal processes within ice wedges, mechanical deformation processes, overland flow, and surface energy balances including snow dynamics. A new simulation tool, the Arctic Terrestrial Simulator (ATS), is being developed to simulate these coupled processes. The computational infrastructure must accommodate fully unstructured grids that track evolving topography, allow accurate solutions on distorted grids, provide robust and efficient solutions on highly parallel computer architectures, and enable flexibility in the strategies for coupling among the various processes. The ATS is based on Amanzi (Moulton et al. 2012), an object-oriented multi-process simulator written in C++ that provides much of the necessary computational infrastructure. Status and plans for the ATS including major hydrologic process models and validation strategies will be presented. Highly parallel simulations of overland flow using high-resolution digital elevation maps of polygonal patterned ground landscapes demonstrate the feasibility of the approach. Simulations coupling three-phase subsurface thermal hydrology with a simple thaw-induced subsidence model illustrate the strong feedbacks among the processes. D. Moulton, M. Berndt, M. Day, J

  8. System Simulation by Recursive Feedback: Coupling a Set of Stand-Alone Subsystem Simulations

    Science.gov (United States)

    Nixon, D. D.

    2001-01-01

    Conventional construction of digital dynamic system simulations often involves collecting differential equations that model each subsystem, arran g them to a standard form, and obtaining their numerical gin solution as a single coupled, total-system simultaneous set. Simulation by numerical coupling of independent stand-alone subsimulations is a fundamentally different approach that is attractive because, among other things, the architecture naturally facilitates high fidelity, broad scope, and discipline independence. Recursive feedback is defined and discussed as a candidate approach to multidiscipline dynamic system simulation by numerical coupling of self-contained, single-discipline subsystem simulations. A satellite motion example containing three subsystems (orbit dynamics, attitude dynamics, and aerodynamics) has been defined and constructed using this approach. Conventional solution methods are used in the subsystem simulations. Distributed and centralized implementations of coupling have been considered. Numerical results are evaluated by direct comparison with a standard total-system, simultaneous-solution approach.

  9. High-Order Ca(II)-Chloro Complexes in Mixed CaCl2-LiCl Aqueous Solution: Insights from Density Functional Theory and Molecular Dynamics Simulations.

    Science.gov (United States)

    Wang, Yu-Lin; Wang, Ying; Yi, Hai-Bo

    2016-07-21

    In this study, the structural characteristics of high-coordinated Ca-Cl complexes present in mixed CaCl2-LiCl aqueous solution were investigated using density functional theory (DFT) and molecular dynamics (MD) simulations. The DFT results show that [CaClx](2-x) (x = 4-6) clusters are quite unstable in the gas phase, but these clusters become metastable when hydration is considered. The MD simulations show that high-coordinated Ca-chloro complexes are possible transient species that exist for up to nanoseconds in concentrated (11.10 mol·kg(-1)) Cl(-) solution at 273 and 298 K. As the temperature increases to 423 K, these high-coordinated structures tend to disassociate and convert into smaller clusters and single free ions. The presence of high-order Ca-Cl species in concentrated LiCl solution can be attributed to their enhanced hydration shell and the inadequate hydration of ions. The probability of the [CaClx](2-x)aq (x = 4-6) species being present in concentrated LiCl solution decreases greatly with increasing temperature, which also indicates that the formation of the high-coordinated Ca-Cl structure is related to its hydration characteristics.

  10. The development of high performance numerical simulation code for transient groundwater flow and reactive solute transport problems based on local discontinuous Galerkin method

    International Nuclear Information System (INIS)

    Suzuki, Shunichi; Motoshima, Takayuki; Naemura, Yumi; Kubo, Shin; Kanie, Shunji

    2009-01-01

    The authors develop a numerical code based on Local Discontinuous Galerkin Method for transient groundwater flow and reactive solute transport problems in order to make it possible to do three dimensional performance assessment on radioactive waste repositories at the earliest stage possible. Local discontinuous Galerkin Method is one of mixed finite element methods which are more accurate ones than standard finite element methods. In this paper, the developed numerical code is applied to several problems which are provided analytical solutions in order to examine its accuracy and flexibility. The results of the simulations show the new code gives highly accurate numeric solutions. (author)

  11. Practical considerations in developing numerical simulators for thermal recovery

    Energy Technology Data Exchange (ETDEWEB)

    Abou-Kassem, J.H. [Chemical and Petroleum Engineering Department, UAE University, Al-Ain (United Arab Emirates)

    1996-08-15

    Numerical simulation of steam injection and in-situ combustion-based oil recovery processes is of great importance in project design. Development of such numerical simulators is an on-going process, with improvements made as the process description becomes more complete, and also as better methods are devised to resolve certain numerical difficulties. This paper addresses some of the latter, and based on the author`s experience gives useful guidelines for developing more efficient numerical simulators of steam injection and in-situ combustion. The paper takes up a series of questions related to simulating thermal processes. Included are: the elimination of constraint equations at the matrix level, phase change, steam injection rate, alternative treatments of heat loss, relative permeabilities and importance of hysteresis effects, improved solutions to the grid orientation problem and other simulation problems such as potential inversion, grid block size, time-step size control and induced fractures. The points discussed in the paper should be of use to both simulator developers and users alike, and will lead to a better understanding of simulation results

  12. A study of elemental migration from poly(ethylene terephthalate) of food packagings to simulated solutions by radiometric method

    International Nuclear Information System (INIS)

    Soares, Eufemia Paez; Saki, Mitiko; Silva, Leonardo G.A.

    2007-01-01

    Brazilian plastic production for food packagings, in recent years, has grown in the same proportion as food consumption. Considering that the plastic manufacturing involves catalytic processes and the use of additives, when the foods are in direct contact with these materials, the components present in plastics may migrate to the food. The Brazilian Health Surveillance Agency (ANVISA) has established boundary-values of migrants as well as procedures to evaluate migration of elements and substances from plastic packaging to food. In this study elemental composition of poly (ethylene terephthalate) - PET - packaging and results of elemental migration were obtained. Instrumental Neutron Activation Analysis (INAA) was used to determine elemental concentrations in PET packagings and the radiometric method was applied for elemental migration determination. This radiometric method consisted of irradiating the PET samples with neutrons, followed by migration exposition and radioactivity measurement in food-simulated solution. Experimental conditions used for migration were 10 days exposure period at 40 deg C. Migration was evaluated for soft drink, juice and water PET packaging. The analytical results indicated that PET packagings contain Co and Sb and those elements are transferred to the simulated solutions. However, these migration results were lower than the maximum tolerance values established by ANVISA. The migration detection limits also indicated high sensitivity of the radiometric method. (author)

  13. Myelography iodinated contrast media. I. Unraveling the atropisomerism properties in solution.

    Science.gov (United States)

    Fontanive, Luca; D'Amelio, Nicola; Cesàro, Attilio; Gamini, Amelia; Tavagnacco, Letizia; Paolantoni, Marco; Brady, John W; Maiocchi, Alessandro; Uggeri, Fulvio

    2015-06-01

    The present work reports a thorough conformational analysis of iodinated contrast media: iomeprol, iopamidol (the world's most utilized contrast agent), and iopromide. Its main aim is the understanding of the complex structural features of these atropisomeric molecules, characterized by the presence of many conformers with hindered rotations, and of the role of atropisomerism in the physicochemical properties of their aqueous solutions. The problem was tackled by using an extensive analysis of (13)C NMR data on the solutions of whole molecules and of simple precursors in addition to FT-IR investigation and molecular simulations. This analysis demonstrated that out of the many possible atropisomers, only a few are significantly populated, and their relative population is provided. The conformational analysis also indicated that the presence of a sterically hindered amidic bond, allowing a significant population of cis forms (E in iopromide and exo in iomeprol), may be the basis for an increased thermodynamic solubility of concentrated solutions of iomeprol.

  14. 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)

  15. Distributions of 14 elements on 63 absorbers from three simulant solutions (acid-dissolved sludge, acidified supernate, and alkaline supernate) for Hanford HLW Tank 102-SY

    International Nuclear Information System (INIS)

    Marsh, S.F.; Svitra, Z.V.; Bowen, S.M.

    1994-08-01

    As part of the Hanford Tank Waste Remediation System program at Los Alamos, we evaluated 63 commercially available or experimental absorber materials for their ability to remove hazardous components from high-level waste (HLW). These absorbers included cation and anion exchange resins, inorganic exchangers, composite absorbers, and a series of liquid extractants sorbed on porous support-beads. We tested these absorbers with three solutions prepared to simulate acid-dissolved sludge (pH 0.6), acidified supernate (pH 3.5), and alkaline supernate (pH 13.9) from underground storage tank 102-SY at the Hanford Reservation near Richland, Washington. To these simulants we added the appropriate radionuclides and used gamma spectrometry to measure fission products (Ce, Cs, Sr, Tc, and Y), actinides (U, Pu, and Am), and matrix elements (Cr, Co, Fe, Mn, Zn, and Zr). For each of more than 2500 element/absorber/solution combinations, we measured distribution coefficients for dynamic contact periods of 30 min, 2 h, and 6 h to obtain information about sorption kinetics. Because we measured the sorption of many different elements, the tabulated results indicate those elements most likely to interfere with the sorption of elements of greater interest. On the basis of nearly 7500 measured distribution coefficients, we determined that many of these absorbers appear suitable for processing HLW. This study supersedes the previous version of LA-12654, in which results attributed to a solution identified as an alkaline supernate simulant were misleading because that solution contained insufficient hydroxide

  16. Using Sandia's Z Machine and Density Functional Theory Simulations to Understand Planetary Materials

    Science.gov (United States)

    Root, Seth

    2017-06-01

    The use of Z, NIF, and Omega have produced many breakthrough results in high pressure physics. One area that has greatly benefited from these facilities is the planetary sciences. The high pressure behavior of planetary materials has implications for numerous geophysical and planetary processes. The continuing discovery of exosolar super-Earths demonstrates the need for accurate equation of state data to better inform our models of their interior structures. Planetary collision processes, such as the moon-forming giant impact, require understanding planetary materials over a wide-range of pressures and temperatures. Using Z, we examined the shock compression response of some common planetary materials: MgO, Mg2SiO4, and Fe2O3 (hematite). We compare the experimental shock compression measurements with density functional theory (DFT) based quantum molecular dynamics (QMD) simulations. The combination of experiment and theory provides clearer understanding of planetary materials properties at extreme conditions. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  17. EOS9nT: A TOUGH2 module for the simulation of flow and solute/colloid transport

    International Nuclear Information System (INIS)

    Moridis, G.J.; Wu, Y.S.; Pruess, K.

    1998-04-01

    EOS9nT is a new TOUGH2 module for the simulation of flow and transport of an arbitrary number n of tracers (solutes and/or colloids) in the subsurface. The module first solves the flow-related equations, which are comprised of (a) the Richards equation and, depending on conditions, may also include (b) the flow equation of a dense brine or aqueous suspension and/or (c) the heat equation. A second set of transport equations, corresponding to the n tracers, are then solved sequentially. The low concentrations of the n tracers are considered to have no effect on the liquid phase, thus making possible the decoupling of their equations. The first set of equations in EOS9nT provides the flow regime and account for fluid density variations due to thermal and/or solute concentration effects. The n tracer transport equations account for sorption, radioactive decay, advection, hydrodynamic dispersion, molecular diffusion, as well as filtration (for colloids only). EOS9nT can handle gridblocks or irregular geometry in three-dimensional domains. Preliminary results from four 1-D verification problems show an excellent agreement between the numerical predictions and the known analytical solutions

  18. K Basin Sludge Conditioning Process Testing Partitioning of PCBs in Dissolver Solution After Neutralization/Precipitation (Caustic Adjustment)

    International Nuclear Information System (INIS)

    Schmidt, A.J.; Thornton, B.M.; Hoppe, E.W.; Mong, G.M.; Silvers, K.L.; Slate, S.O.

    1999-01-01

    The purpose of the work described in this report was to gain a better understanding of how PCB congeners present in a simulated K Basin sludge dissolver solution will partition upon neutralization and precipitation (i.e., caustic adjustment). In a previous study (Mong et al. 1998),the entire series of sludge conditioning steps (acid dissolution, filtration, and caustic adjustment) were examined during integrated testing. In the work described here, the caustic adjustment step was isolated to examine the fate of PCBs in more detail within this processing step. For this testing, solutions of dissolver simulant (containing no solids) with a known initial concentration of PCB congeners were neutralized with caustic to generate a clarified supernatant and a settled sludge phase. PCBs were quantified in each phase (including the PCBs associated with the test vessel rinsates), and material balance information was collected

  19. An easy-to-build, low-budget point-of-care ultrasound simulator: from Linux to a web-based solution.

    Science.gov (United States)

    Damjanovic, Domagoj; Goebel, Ulrich; Fischer, Benedikt; Huth, Martin; Breger, Hartmut; Buerkle, Hartmut; Schmutz, Axel

    2017-12-01

    Hands-on training in point-of-care ultrasound (POC-US) should ideally comprise bedside teaching, as well as simulated clinical scenarios. High-fidelity phantoms and portable ultrasound simulation systems are commercially available, however, at considerable costs. This limits their suitability for medical schools. A Linux-based software for Emergency Department Ultrasound Simulation (edus2TM) was developed by Kulyk and Olszynski in 2011. Its feasibility for POC-US education has been well-documented, and shows good acceptance. An important limitation to an even more widespread use of edus2, however, may be due to the need for a virtual machine for WINDOWS ® systems. Our aim was to adapt the original software toward an HTML-based solution, thus making it affordable and applicable in any simulation setting. We created an HTML browser-based ultrasound simulation application, which reads the input of different sensors, triggering an ultrasound video to be displayed on a respective device. RFID tags, NFC tags, and QR Codes™ have been integrated into training phantoms or were attached to standardized patients. The RFID antenna was hidden in a mock ultrasound probe. The application is independent from the respective device. Our application was used successfully with different trigger/scanner combinations and mounted readily into simulated training scenarios. The application runs independently from operating systems or electronic devices. This low-cost, browser-based ultrasound simulator is easy-to-build, very adaptive, and independent from operating systems. It has the potential to facilitate POC-US training throughout the world, especially in resource-limited areas.

  20. Comparison of Binding Affinities of Water-Soluble Calixarenes with the Organophosphorus Nerve Agent Soman (GD and Commonly-Used Nerve Agent Simulants

    Directory of Open Access Journals (Sweden)

    Jayne A. Ede

    2018-01-01

    Full Text Available The formation of inclusion complexes of the water-soluble p-sulfonatocalix[n]arenes, where n = 4 or 6, with the Chemical Warfare Agent (CWA GD, or Soman, and commonly used dialkyl methylphosphonate simulants has been studied by experimental solution NMR methods and by Molecular Mechanics (MMFF and semi-empirical (PM6 calculations. Complex formation in non-buffered and buffered solutions is driven by the hydrophobic effect, and complex stoichiometry determined as 1:1 for all host:guest pairs. Low affinity complexes (Kassoc < 100 M−1 are observed for all guests, attributed to poor host–guest complementarity and the role of buffer cation species accounts for the low affinity of the complexes. Comparison of CWA and simulant behavior adds to understanding of CWA–simulant correlations and the challenges of simulant selection.

  1. Effects of low-molecular-weight organic acids on the acute lethality, accumulation, and enzyme activity of cadmium in Eisenia fetida in a simulated soil solution.

    Science.gov (United States)

    Liu, Hai-Long; Wang, Yu-Jun; Xuan, Liang; Dang, Fei; Zhou, Dong-Mei

    2017-04-01

    In the present study, the effects of low-molecular-weight organic acids (LMWOAs) on the toxicity of cadmium (Cd) to Eisenia fetida were investigated in a simulated soil solution. The LMWOAs protected E. fetida from Cd toxicity, as indicated by the increased median lethal concentration (LC50) values and the increased activity of superoxide dismutase. In addition, Cd concentrations in E. fetida decreased dramatically in the presence of LMWOAs. These results were likely because of the complexation between Cd and LMWOAs, which decreased the bioavailability and consequential toxicity of Cd to E. fetida. Notably, LMWOAs reduced Cd toxicity in decreasing order (ethylenediamine tetraacetic acid [EDTA] > citric acid > oxalic acid > malic acid > acetic acid), which was consistent with the decreasing complexation constants between LMWOAs and Cd. These results advance our understanding of the interactions between Cd and LMWOAs in soil. Environ Toxicol Chem 2017;36:1005-1011. © 2016 SETAC. © 2016 SETAC.

  2. Accelerating Our Understanding of Supernova Explosion Mechanism via Simulations and Visualizations with GenASiS

    Energy Technology Data Exchange (ETDEWEB)

    Budiardja, R. D. [University of Tennessee, Knoxville (UTK); Cardall, Christian Y [ORNL; Endeve, Eirik [ORNL

    2015-01-01

    Core-collapse supernovae are among the most powerful explosions in the Universe, releasing about 1053 erg of energy on timescales of a few tens of seconds. These explosion events are also responsible for the production and dissemination of most of the heavy elements, making life as we know it possible. Yet exactly how they work is still unresolved. One reason for this is the sheer complexity and cost of a self-consistent, multi-physics, and multi-dimensional core-collapse supernova simulation, which is impractical, and often impossible, even on the largest supercomputers we have available today. To advance our understanding we instead must often use simplified models, teasing out the most important ingredients for successful explosions, while helping us to interpret results from higher fidelity multi-physics models. In this paper we investigate the role of instabilities in the core-collapse supernova environment. We present here simulation and visualization results produced by our code GenASiS.

  3. Simulating adsorptive expansion of zeolites: application to biomass-derived solutions in contact with silicalite.

    Science.gov (United States)

    Santander, Julian E; Tsapatsis, Michael; Auerbach, Scott M

    2013-04-16

    We have constructed and applied an algorithm to simulate the behavior of zeolite frameworks during liquid adsorption. We applied this approach to compute the adsorption isotherms of furfural-water and hydroxymethyl furfural (HMF)-water mixtures adsorbing in silicalite zeolite at 300 K for comparison with experimental data. We modeled these adsorption processes under two different statistical mechanical ensembles: the grand canonical (V-Nz-μg-T or GC) ensemble keeping volume fixed, and the P-Nz-μg-T (osmotic) ensemble allowing volume to fluctuate. To optimize accuracy and efficiency, we compared pure Monte Carlo (MC) sampling to hybrid MC-molecular dynamics (MD) simulations. For the external furfural-water and HMF-water phases, we assumed the ideal solution approximation and employed a combination of tabulated data and extended ensemble simulations for computing solvation free energies. We found that MC sampling in the V-Nz-μg-T ensemble (i.e., standard GCMC) does a poor job of reproducing both the Henry's law regime and the saturation loadings of these systems. Hybrid MC-MD sampling of the V-Nz-μg-T ensemble, which includes framework vibrations at fixed total volume, provides better results in the Henry's law region, but this approach still does not reproduce experimental saturation loadings. Pure MC sampling of the osmotic ensemble was found to approach experimental saturation loadings more closely, whereas hybrid MC-MD sampling of the osmotic ensemble quantitatively reproduces such loadings because the MC-MD approach naturally allows for locally anisotropic volume changes wherein some pores expand whereas others contract.

  4. Analysis of corrosion data for carbon steels in simulated salt repository brines and acid chloride solutions at high temperatures

    International Nuclear Information System (INIS)

    Diercks, D.R.; Hull, A.B.; Kassner, T.F.

    1988-03-01

    Carbon steel is currently the leading candidate material for fabrication of a container for isolation of high level nuclear waste in a salt repository. Since brine entrapped in the bedded salt can migrate to the container by several transport processes, corrosion is an important consideration in the long-term performance of the waste package. A detailed literature search was performed to compile relevant corrosion data for carbon steels in anoxic acid chloride solutions, and simulated salt repository brines at temperatures between ∼ 20 and 400 0 C. The hydrolysis of Mg 2+ ions in simulated repository brines containing high magnesium concentrations causes acidification at temperatures above 25 0 C, which, in turn, influences the protective nature of the magnetite corrosion product layer on carbon steel. The corrosion data for the steels were analyzed, and an analytical model for general corrosion was developed to calculate the amount of penetration (i.e., wall thinning) as a function of time, temperature, and the pressure of corrosion product hydrogen than can build up during exposure in a closed system (e.g., a sealed capsule). Both the temperature and pressure dependence of the corrosion rate of steels in anoxic acid chloride solutions indicate that the rate-controlling partial reaction is the cathodic reduction of water to form hydrogen. Variations in the composition and microstructure of the steels or the concentration of the ionic species in the chloride solutions (provided that they do not change the pH significantly) do not appear to strongly influence the corrosion rate

  5. Corrosion of dissimilar metal crevices in simulated concentrated ground water solutions at elevated temperature

    Energy Technology Data Exchange (ETDEWEB)

    Ikeda, B.M.; Quinn, M.J

    2003-01-01

    The disposal of high-level nuclear waste in the Yucca Mountain, Nevada is under consideration by the US Department of Energy. The proposed facility will be located in the unsaturated zone approximately 300 m below the surface and 300 m above the water table. The proposed waste container consists of an outer corrosion-resistant Alloy 22 shell surrounding a 316 NG stainless steel structural inner container that encapsulates the used nuclear fuel waste. A titanium drip shield is proposed to protect the waste container from ground water seepage arid rock-fail. A cycle of dripping/evaporation could result in the generation of concentrated aggressive solutions, which could contact the waste container. The waste container material could be susceptible to crevice corrosion from such solutions. The experiments described in this report support the modeling of waste package degradation processes. The intent was to provide parameter values that are required to model crevice corrosion chemistry, as it relates to hydrogen pick-up, and stress corrosion cracking for selected candidate waste package materials. The purpose of the experiments was to study the crevice corrosion behavior of various candidate materials under near freely corroding conditions and to determine the pH developed in crevice solutions. Experimental results of crevice corrosion of dissimilar metal pairs (Alloy 22, Grade-7 and -16 titanium and 316 stainless steel) immersed in a simulated concentrated ground water at {approx}90{sup o}C are reported. The corrosion potential was measured during exposure periods of between 330 and 630 h. Following the experiments, the pH of the crevice solution was measured. The results indicate that a limited degree of crevice acidification occurred during the experiment. The values for corrosion potential suggest that crevice corrosion may have initiated. The total corrosion was limited, with little visible evidence for crevice corrosion being observed on the sample coupon faces

  6. Corrosion of dissimilar metal crevices in simulated concentrated ground water solutions at elevated temperature

    International Nuclear Information System (INIS)

    Ikeda, B.M.; Quinn, M.J.

    2003-01-01

    The disposal of high-level nuclear waste in the Yucca Mountain, Nevada is under consideration by the US Department of Energy. The proposed facility will be located in the unsaturated zone approximately 300 m below the surface and 300 m above the water table. The proposed waste container consists of an outer corrosion-resistant Alloy 22 shell surrounding a 316 NG stainless steel structural inner container that encapsulates the used nuclear fuel waste. A titanium drip shield is proposed to protect the waste container from ground water seepage arid rock-fail. A cycle of dripping/evaporation could result in the generation of concentrated aggressive solutions, which could contact the waste container. The waste container material could be susceptible to crevice corrosion from such solutions. The experiments described in this report support the modeling of waste package degradation processes. The intent was to provide parameter values that are required to model crevice corrosion chemistry, as it relates to hydrogen pick-up, and stress corrosion cracking for selected candidate waste package materials. The purpose of the experiments was to study the crevice corrosion behavior of various candidate materials under near freely corroding conditions and to determine the pH developed in crevice solutions. Experimental results of crevice corrosion of dissimilar metal pairs (Alloy 22, Grade-7 and -16 titanium and 316 stainless steel) immersed in a simulated concentrated ground water at ∼90 o C are reported. The corrosion potential was measured during exposure periods of between 330 and 630 h. Following the experiments, the pH of the crevice solution was measured. The results indicate that a limited degree of crevice acidification occurred during the experiment. The values for corrosion potential suggest that crevice corrosion may have initiated. The total corrosion was limited, with little visible evidence for crevice corrosion being observed on the sample coupon faces. The

  7. Understanding the microscopic moisture migration in pore space using DEM simulation

    Directory of Open Access Journals (Sweden)

    Yuan Guo

    2015-04-01

    Full Text Available The deformation of soil skeleton and migration of pore fluid are the major factors relevant to the triggering of and damages by liquefaction. The influence of pore fluid migration during earthquake has been demonstrated from recent model experiments and field case studies. Most of the current liquefaction assessment models are based on testing of isotropic liquefiable materials. However the recent New Zealand earthquake shows much severer damages than those predicted by existing models. A fundamental cause has been contributed to the embedded layers of low permeability silts. The existence of these silt layers inhibits water migration under seismic loads, which accelerated liquefaction and caused a much larger settlement than that predicted by existing theories. This study intends to understand the process of moisture migration in the pore space of sand using discrete element method (DEM simulation. Simulations were conducted on consolidated undrained triaxial testing of sand where a cylinder sample of sand was built and subjected to a constant confining pressure and axial loading. The porosity distribution was monitored during the axial loading process. The spatial distribution of porosity change was determined, which had a direct relationship with the distribution of excess pore water pressure. The non-uniform distribution of excess pore water pressure causes moisture migration. From this, the migration of pore water during the loading process can be estimated. The results of DEM simulation show a few important observations: (1 External forces are mainly carried and transmitted by the particle chains of the soil sample; (2 Porosity distribution during loading is not uniform due to non-homogeneous soil fabric (i.e. the initial particle arrangement and existence of particle chains; (3 Excess pore water pressure develops differently at different loading stages. At the early stage of loading, zones with a high initial porosity feature higher

  8. Recirculating cooling water solute depletion models

    International Nuclear Information System (INIS)

    Price, W.T.

    1990-01-01

    Chromates have been used for years to inhibit copper corrosion in the plant Recirculating Cooling Water (RCW) system. However, chromates have become an environmental problem in recent years both in the chromate removal plant (X-616) operation and from cooling tower drift. In response to this concern, PORTS is replacing chromates with Betz Dianodic II, a combination of phosphates, BZT, and a dispersant. This changeover started with the X-326 system in 1989. In order to control chemical concentrations in X-326 and in systems linked to it, we needed to be able to predict solute concentrations in advance of the changeover. Failure to predict and control these concentrations can result in wasted chemicals, equipment fouling, or increased corrosion. Consequently, Systems Analysis developed two solute concentration models. The first simulation represents the X-326 RCW system by itself; and models the depletion of a solute once the feed has stopped. The second simulation represents the X-326, X-330, and the X-333 systems linked together by blowdown. This second simulation represents the concentration of a solute in all three systems simultaneously. 4 figs

  9. Electrodriven selective transport of Cs+ using chlorinated cobalt dicarbollide in polymer inclusion membrane: a novel approach for cesium removal from simulated nuclear waste solution.

    Science.gov (United States)

    Chaudhury, Sanhita; Bhattacharyya, Arunasis; Goswami, Asok

    2014-11-04

    The work describes a novel and cleaner approach of electrodriven selective transport of Cs from simulated nuclear waste solutions through cellulose tri acetate (CTA)/poly vinyl chloride (PVC) based polymer inclusion membrane. The electrodriven cation transport together with the use of highly Cs+ selective hexachlorinated derivative of cobalt bis dicarbollide, allows to achieve selective separation of Cs+ from high concentration of Na+ and other fission products in nuclear waste solutions. The transport selectivity has been studied using radiotracer technique as well as atomic emission spectroscopic technique. Transport studies using CTA based membrane have been carried out from neutral solution as well as 0.4 M HNO3, while that with PVC based membrane has been carried out from 3 M HNO3. High decontamination factor for Cs+ over Na+ has been obtained in all the cases. Experiment with simulated high level waste solution shows selective transport of Cs+ from most of other fission products also. Significantly fast Cs+ transport rate along with high selectivity is an interesting feature observed in this membrane. The current efficiency for Cs+ transport has been found to be ∼100%. The promising results show the possibility of using this kind of electrodriven membrane transport methods for nuclear waste treatment.

  10. Extraction of Am, Pu and U by dicyclohexano-18-crown-6/1-octanol from HNO3 solution and simulated HLLW

    International Nuclear Information System (INIS)

    Wang Xinghai; Wang Jianchen; Liu Xiuqin; Song Chongli

    1999-01-01

    The extraction of americium, plutonium and uranium by dicyclohexano-18-crown-6 (DCH18C6)/1-octanol from HNO 3 solution and simulated HLLW are studied. The influences of acidity and dilution factor of simulated HLLW are studied. At low HNO 3 concentration and dilution factor above 2, 0.1 mol/L DCH18C6/1-octanol extracts very little americium, plutonium and uranium. the distribution ratios of Am, Pu and U increase with the increase of HNO 3 concentration in aqueous phase, and decrease with increasing of dilution factor of HLLW. The distribution ratio of extraction of Pu(IV) increases with the increase of extractant concentration

  11. A new equilibrium torus solution and GRMHD initial conditions

    Science.gov (United States)

    Penna, Robert F.; Kulkarni, Akshay; Narayan, Ramesh

    2013-11-01

    Context. General relativistic magnetohydrodynamic (GRMHD) simulations are providing influential models for black hole spin measurements, gamma ray bursts, and supermassive black hole feedback. Many of these simulations use the same initial condition: a rotating torus of fluid in hydrostatic equilibrium. A persistent concern is that simulation results sometimes depend on arbitrary features of the initial torus. For example, the Bernoulli parameter (which is related to outflows), appears to be controlled by the Bernoulli parameter of the initial torus. Aims: In this paper, we give a new equilibrium torus solution and describe two applications for the future. First, it can be used as a more physical initial condition for GRMHD simulations than earlier torus solutions. Second, it can be used in conjunction with earlier torus solutions to isolate the simulation results that depend on initial conditions. Methods: We assume axisymmetry, an ideal gas equation of state, constant entropy, and ignore self-gravity. We fix an angular momentum distribution and solve the relativistic Euler equations in the Kerr metric. Results: The Bernoulli parameter, rotation rate, and geometrical thickness of the torus can be adjusted independently. Our torus tends to be more bound and have a larger radial extent than earlier torus solutions. Conclusions: While this paper was in preparation, several GRMHD simulations appeared based on our equilibrium torus. We believe it will continue to provide a more realistic starting point for future simulations.

  12. Simulation of uranium transport with variable temperature and oxidation potential: The computer program THCC [Thermo-Hydro-Chemical Coupling

    International Nuclear Information System (INIS)

    Carnahan, C.L.

    1986-12-01

    A simulator of reactive chemical transport has been constructed with the capabilities of treating variable temperatures and variable oxidation potentials within a single simulation. Homogeneous and heterogeneous chemical reactions are simulated at temperature-dependent equilibrium, and changes of oxidation states of multivalent elements can be simulated during transport. Chemical mass action relations for formation of complexes in the fluid phase are included explicitly within the partial differential equations of transport, and a special algorithm greatly simplifies treatment of reversible precipitation of solid phases. This approach allows direct solution of the complete set of governing equations for concentrations of all aqueous species and solids affected simultaneously by chemical and physical processes. Results of example simulations of transport, along a temperature gradient, of uranium solution species under conditions of varying pH and oxidation potential and with reversible precipitation of uraninite and coffinite are presented. The examples illustrate how inclusion of variable temperature and oxidation potential in numerical simulators can enhance understanding of the chemical mechanisms affecting migration of multivalent waste elements

  13. Investigation of the relationship between students' problem solving and conceptual understanding of electricity

    Science.gov (United States)

    Cobanoglu Aktan, Derya

    The purpose of this study was to investigate the relationship between students' qualitative problem solving and conceptual understanding of electricity. For the analysis data were collected from observations of group problem solving, from their homework artifacts, and from semi-structured interviews. The data for six undergraduate students were analyzed by qualitative research methods. The students in the study were found to use tools (such as computer simulations and formulas) differently from one another, and they made different levels of interpretations for the electricity representations. Consequently each student had different problem solving strategies. The students exhibited a wide range of levels of understanding of the electricity concepts. It was found that students' conceptual understandings and their problem solving strategies were closely linked with one another. The students who tended to use multiple tools to make high level interpretations for representations to arrive at a single solution exhibited a higher level of understanding than the students who tended to use tools to make low level interpretations to reach a solution. This study demonstrates a relationship between conceptual understanding and problem solving strategies. Similar to the results of the existing research on students' quantitative problem solving, it was found that students were able to give correct answers to some problems without fully understanding the concepts behind the problem. However, some problems required a conceptual understanding in order for a student to arrive at a correct answer. An implication of this study is that careful selection of qualitative questions is necessary for capturing high levels of conceptual understanding. Additionally, conceptual understanding among some types of problem solvers can be improved by activities or tasks that can help them reflect on their problem solving strategies and the tools they use.

  14. A green process for recovery of 1-propanol/2-propanol from their aqueous solutions: Experimental and MD simulation studies

    International Nuclear Information System (INIS)

    Gupta, Bhupender S.; Taha, Mohamed; Lee, Ming-Jer

    2017-01-01

    Highlights: • A green conceptual design for separating propanols from their aqueous solutions is proposed. • TRIS is biocompatible and non-volatile and can be used as an auxiliary agent for the separation. • Isobaric VLE data for 1-propanol/2-propanol + water + TRIS were measured at 101.3 kPa. • The azeotropic compositions are significantly shifted in the presence of TRIS. • Intermolecular interactions were studied with fluorescence, COSMO-RS, and MD simulation. - Abstract: In the present study, we have found that a common and relatively inexpensive biological buffer tris(hydroxymethyl)aminomethane (TRIS) is potentially applicable to shift the azeotrope compositions of aqueous solutions of 1-propanol and 2-propanol. By taking the advantage of our findings, we are proposing a green process for the recovery of these organics from their respective aqueous solutions. In order to confirm the effect of TRIS buffer on vapor–liquid equilibrium behavior of the aqueous propanol systems, we measured the isobaric vapor–liquid equilibrium (VLE) data at 101.3 kPa for the 1-proponol + water + TRIS and 2-propanol + water + TRIS systems over the azeotropic range with various concentrations of TRIS (0.02, 0.04, 0.08, and 0.12 in mole fraction). The binary interaction parameters were obtained for TRIS with water, TRIS with 1-propanol, and TRIS with 2-propanol by correlating the new VLE data with the NRTL model. The isobaric VLE properties for the investigated propanol + water mixtures in the presence of various concentrations of TRIS were also predicted with the conductor-like screening model COSMO-RS. Based on the predicted excess molar enthalpies (H E m ) from the COSMO-RS, the interactions between all constituent pairs of molecules were estimated. To explore the mechanism of TRIS-based separation of 1-propanol/2-propanol from their aqueous solutions, the interactions between different pairs of molecules were also investigated by using fluorescence analysis and

  15. Fractional-Order Nonlinear Systems Modeling, Analysis and Simulation

    CERN Document Server

    Petráš, Ivo

    2011-01-01

    "Fractional-Order Nonlinear Systems: Modeling, Analysis and Simulation" presents a study of fractional-order chaotic systems accompanied by Matlab programs for simulating their state space trajectories, which are shown in the illustrations in the book. Description of the chaotic systems is clearly presented and their analysis and numerical solution are done in an easy-to-follow manner. Simulink models for the selected fractional-order systems are also presented. The readers will understand the fundamentals of the fractional calculus, how real dynamical systems can be described using fractional derivatives and fractional differential equations, how such equations can be solved, and how to simulate and explore chaotic systems of fractional order. The book addresses to mathematicians, physicists, engineers, and other scientists interested in chaos phenomena or in fractional-order systems. It can be used in courses on dynamical systems, control theory, and applied mathematics at graduate or postgraduate level. ...

  16. Mass and heat transfer between evaporation and condensation surfaces: Atomistic simulation and solution of Boltzmann kinetic equation.

    Science.gov (United States)

    Zhakhovsky, Vasily V; Kryukov, Alexei P; Levashov, Vladimir Yu; Shishkova, Irina N; Anisimov, Sergey I

    2018-04-16

    Boundary conditions required for numerical solution of the Boltzmann kinetic equation (BKE) for mass/heat transfer between evaporation and condensation surfaces are analyzed by comparison of BKE results with molecular dynamics (MD) simulations. Lennard-Jones potential with parameters corresponding to solid argon is used to simulate evaporation from the hot side, nonequilibrium vapor flow with a Knudsen number of about 0.02, and condensation on the cold side of the condensed phase. The equilibrium density of vapor obtained in MD simulation of phase coexistence is used in BKE calculations for consistency of BKE results with MD data. The collision cross-section is also adjusted to provide a thermal flux in vapor identical to that in MD. Our MD simulations of evaporation toward a nonreflective absorbing boundary show that the velocity distribution function (VDF) of evaporated atoms has the nearly semi-Maxwellian shape because the binding energy of atoms evaporated from the interphase layer between bulk phase and vapor is much smaller than the cohesive energy in the condensed phase. Indeed, the calculated temperature and density profiles within the interphase layer indicate that the averaged kinetic energy of atoms remains near-constant with decreasing density almost until the interphase edge. Using consistent BKE and MD methods, the profiles of gas density, mass velocity, and temperatures together with VDFs in a gap of many mean free paths between the evaporation and condensation surfaces are obtained and compared. We demonstrate that the best fit of BKE results with MD simulations can be achieved with the evaporation and condensation coefficients both close to unity.

  17. Lattice Boltzmann flow simulations with applications of reduced order modeling techniques

    KAUST Repository

    Brown, Donald

    2014-01-01

    With the recent interest in shale gas, an understanding of the flow mechanisms at the pore scale and beyond is necessary, which has attracted a lot of interest from both industry and academia. One of the suggested algorithms to help understand flow in such reservoirs is the Lattice Boltzmann Method (LBM). The primary advantage of LBM is its ability to approximate complicated geometries with simple algorithmic modificatoins. In this work, we use LBM to simulate the flow in a porous medium. More specifically, we use LBM to simulate a Brinkman type flow. The Brinkman law allows us to integrate fast free-flow and slow-flow porous regions. However, due to the many scales involved and complex heterogeneities of the rock microstructure, the simulation times can be long, even with the speed advantage of using an explicit time stepping method. The problem is two-fold, the computational grid must be able to resolve all scales and the calculation requires a steady state solution implying a large number of timesteps. To help reduce the computational complexity and total simulation times, we use model reduction techniques to reduce the dimension of the system. In this approach, we are able to describe the dynamics of the flow by using a lower dimensional subspace. In this work, we utilize the Proper Orthogonal Decomposition (POD) technique, to compute the dominant modes of the flow and project the solution onto them (a lower dimensional subspace) to arrive at an approximation of the full system at a lowered computational cost. We present a few proof-of-concept examples of the flow field and the corresponding reduced model flow field.

  18. Homoclinic solutions for Davey-Stewartson equation

    International Nuclear Information System (INIS)

    Huang Jian; Dai Zhengde

    2008-01-01

    In this paper, we firstly prove the existence of homoclinic solutions for Davey-Stewartson I equation (DSI) with the periodic boundary condition. Then we obtain a set of exact homoclinic solutions by the novel method-Hirota's method. Moreover, the structure of homoclinic solutions has been investigated. At the same time, we give some numerical simulations which validate these theoretical results

  19. Professional Hadoop solutions

    CERN Document Server

    Lublinsky, Boris; Yakubovich, Alexey

    2013-01-01

    The go-to guidebook for deploying Big Data solutions with Hadoop Today's enterprise architects need to understand how the Hadoop frameworks and APIs fit together, and how they can be integrated to deliver real-world solutions. This book is a practical, detailed guide to building and implementing those solutions, with code-level instruction in the popular Wrox tradition. It covers storing data with HDFS and Hbase, processing data with MapReduce, and automating data processing with Oozie. Hadoop security, running Hadoop with Amazon Web Services, best practices, and automating Hadoop processes i

  20. Direct numerical simulation and modeling of turbulent natural convection in a vertical differentially heated slot

    International Nuclear Information System (INIS)

    Boudjemadi, R.

    1996-03-01

    The main objectives of this thesis are the direct numerical simulation of natural convection in a vertical differentially heated slot and the improvements of second-order turbulence modelling. A three-dimensional direct numerical simulation code has been developed in order to gain a better understanding of turbulence properties in natural convection flows. This code has been validated in several physical configurations: non-stratified natural convection flows (conduction solution), stratified natural convection flows (double boundary layer solution), transitional and turbulent Poiseuille flows. For the conduction solution, the turbulent regime was reached at a Rayleigh number of 1*10 5 and 5.4*10 5 . A detailed analysis of these results has revealed the principal qualities of the available models but has also pointed our their shortcomings. This data base has been used in order to improve the triple correlations transport models and to select the turbulent time scales suitable for such flows. (author). 122 refs., figs., tabs., 4 appends

  1. Characterization of a cylindrical plastic β-detector with Monte Carlo simulations of optical photons

    Energy Technology Data Exchange (ETDEWEB)

    Guadilla, V., E-mail: victor.guadilla@ific.uv.es [Instituto de Física Corpuscular, CSIC-Universidad de Valencia, E-46071 Valencia (Spain); Algora, A. [Instituto de Física Corpuscular, CSIC-Universidad de Valencia, E-46071 Valencia (Spain); Institute of Nuclear Research of the Hungarian Academy of Sciences, Debrecen H-4026 (Hungary); Tain, J.L.; Agramunt, J. [Instituto de Física Corpuscular, CSIC-Universidad de Valencia, E-46071 Valencia (Spain); Äystö, J. [University of Jyvaskyla, Department of Physics, P.O. Box 35, FI-40014 (Finland); Briz, J.A.; Cucoanes, A. [Subatech, CNRS/IN2P3, Nantes, EMN, F-44307 Nantes (France); Eronen, T. [University of Jyvaskyla, Department of Physics, P.O. Box 35, FI-40014 (Finland); Estienne, M.; Fallot, M. [Subatech, CNRS/IN2P3, Nantes, EMN, F-44307 Nantes (France); Fraile, L.M. [Universidad Complutense, Grupo de Física Nuclear, CEI Moncloa, E-28040 Madrid (Spain); Ganioğlu, E. [Department of Physics, Istanbul University, 34134 Istanbul (Turkey); Gelletly, W. [Instituto de Física Corpuscular, CSIC-Universidad de Valencia, E-46071 Valencia (Spain); Department of Physics, University of Surrey, GU2 7XH Guildford (United Kingdom); Gorelov, D.; Hakala, J.; Jokinen, A. [University of Jyvaskyla, Department of Physics, P.O. Box 35, FI-40014 (Finland); Jordan, D. [Instituto de Física Corpuscular, CSIC-Universidad de Valencia, E-46071 Valencia (Spain); Kankainen, A.; Kolhinen, V.; Koponen, J. [University of Jyvaskyla, Department of Physics, P.O. Box 35, FI-40014 (Finland); and others

    2017-05-11

    In this work we report on the Monte Carlo study performed to understand and reproduce experimental measurements of a new plastic β-detector with cylindrical geometry. Since energy deposition simulations differ from the experimental measurements for such a geometry, we show how the simulation of production and transport of optical photons does allow one to obtain the shapes of the experimental spectra. Moreover, taking into account the computational effort associated with this kind of simulation, we develop a method to convert the simulations of energy deposited into light collected, depending only on the interaction point in the detector. This method represents a useful solution when extensive simulations have to be done, as in the case of the calculation of the response function of the spectrometer in a total absorption γ-ray spectroscopy analysis.

  2. Understanding flocculation mechanism of graphene oxide for organic dyes from water: Experimental and molecular dynamics simulation

    Directory of Open Access Journals (Sweden)

    Jun Liu

    2015-11-01

    Full Text Available Flocculation treatment processes play an important role in water and wastewater pretreatment. Here we investigate experimentally and theoretically the possibility of using graphene oxide (GO as a flocculant to remove methylene blue (MB from water. Experimental results show that GO can remove almost all MB from aqueous solutions at its optimal dosages and molecular dynamics simulations indicate that MB cations quickly congregate around GO in water. Furthermore, PIXEL energy contribution analysis reveals that most of the strong interactions between GO and MB are of a van der Waals (London dispersion character. These results offer new insights for shedding light on the molecular mechanism of interaction between GO and organic pollutants.

  3. MO-E-18C-04: Advanced Computer Simulation and Visualization Tools for Enhanced Understanding of Core Medical Physics Concepts

    International Nuclear Information System (INIS)

    Naqvi, S

    2014-01-01

    Purpose: Most medical physics programs emphasize proficiency in routine clinical calculations and QA. The formulaic aspect of these calculations and prescriptive nature of measurement protocols obviate the need to frequently apply basic physical principles, which, therefore, gradually decay away from memory. E.g. few students appreciate the role of electron transport in photon dose, making it difficult to understand key concepts such as dose buildup, electronic disequilibrium effects and Bragg-Gray theory. These conceptual deficiencies manifest when the physicist encounters a new system, requiring knowledge beyond routine activities. Methods: Two interactive computer simulation tools are developed to facilitate deeper learning of physical principles. One is a Monte Carlo code written with a strong educational aspect. The code can “label” regions and interactions to highlight specific aspects of the physics, e.g., certain regions can be designated as “starters” or “crossers,” and any interaction type can be turned on and off. Full 3D tracks with specific portions highlighted further enhance the visualization of radiation transport problems. The second code calculates and displays trajectories of a collection electrons under arbitrary space/time dependent Lorentz force using relativistic kinematics. Results: Using the Monte Carlo code, the student can interactively study photon and electron transport through visualization of dose components, particle tracks, and interaction types. The code can, for instance, be used to study kerma-dose relationship, explore electronic disequilibrium near interfaces, or visualize kernels by using interaction forcing. The electromagnetic simulator enables the student to explore accelerating mechanisms and particle optics in devices such as cyclotrons and linacs. Conclusion: The proposed tools are designed to enhance understanding of abstract concepts by highlighting various aspects of the physics. The simulations serve as

  4. MO-E-18C-04: Advanced Computer Simulation and Visualization Tools for Enhanced Understanding of Core Medical Physics Concepts

    Energy Technology Data Exchange (ETDEWEB)

    Naqvi, S [Saint Agnes Cancer Institute, Department of Radiation Oncology, Baltimore, MD (United States)

    2014-06-15

    Purpose: Most medical physics programs emphasize proficiency in routine clinical calculations and QA. The formulaic aspect of these calculations and prescriptive nature of measurement protocols obviate the need to frequently apply basic physical principles, which, therefore, gradually decay away from memory. E.g. few students appreciate the role of electron transport in photon dose, making it difficult to understand key concepts such as dose buildup, electronic disequilibrium effects and Bragg-Gray theory. These conceptual deficiencies manifest when the physicist encounters a new system, requiring knowledge beyond routine activities. Methods: Two interactive computer simulation tools are developed to facilitate deeper learning of physical principles. One is a Monte Carlo code written with a strong educational aspect. The code can “label” regions and interactions to highlight specific aspects of the physics, e.g., certain regions can be designated as “starters” or “crossers,” and any interaction type can be turned on and off. Full 3D tracks with specific portions highlighted further enhance the visualization of radiation transport problems. The second code calculates and displays trajectories of a collection electrons under arbitrary space/time dependent Lorentz force using relativistic kinematics. Results: Using the Monte Carlo code, the student can interactively study photon and electron transport through visualization of dose components, particle tracks, and interaction types. The code can, for instance, be used to study kerma-dose relationship, explore electronic disequilibrium near interfaces, or visualize kernels by using interaction forcing. The electromagnetic simulator enables the student to explore accelerating mechanisms and particle optics in devices such as cyclotrons and linacs. Conclusion: The proposed tools are designed to enhance understanding of abstract concepts by highlighting various aspects of the physics. The simulations serve as

  5. Separation of radionuclides from spent decontamination solutions and/or evaporator concentrates

    International Nuclear Information System (INIS)

    Sebesta, F.; John, J.; Rosikova, K.; Motl, A.

    1999-01-01

    Separation of radionuclides from spent alkaline decontamination solutions has been tested in model experiments with strontium separation from simulant solution. The composite absorbers tested included TiO-PAN and NaTiO-PAN materials (titanium dioxide or sodium titanate incorporated into a matrix of polyacrylonitrile binder). As an alkaline simulant, solution of 1 M NaOH + 1 M NaNO 3 + 10 -4 M Ca(NO 3 ) 2 + 10 -5 M Sr(NO 3 ) 2 spiked with a carrier-free 85 Sr tracer, was used. The experiments were performed at a flow rate of 12.5 BV/hr. Some experiments with real and simulant spent decontamination solutions are described

  6. Glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101: a molecular simulation study.

    Science.gov (United States)

    Gupta, Krishna M; Zhang, Kang; Jiang, Jianwen

    2015-08-05

    A molecular simulation study is reported on glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101. The F atom of MIL-101 is identified to be the most favorable adsorption site. Among three MIL-101-X (X = H, NH2 or CH3), the parent MIL-101 exhibits the highest adsorption capacity and recovery efficacy. Upon functionalization by -NH2 or -CH3 group, the steric hindrance in MIL-101 increases; consequently, the interactions between glucose and framework become less attractive, thus reducing the capacity and mobility of glucose. The presence of ionic liquid, 1-ethyl-3-methyl-imidazolium acetate, as an impurity reduces the strength of hydrogen-bonding between glucose and MIL-101, and leads to lower capacity and mobility. Upon adding anti-solvent (ethanol or acetone), a similar adverse effect is observed. The simulation study provides useful structural and dynamic properties of glucose in MIL-101, and it suggests that MIL-101 might be a potential candidate for glucose recovery.

  7. Pilot study: evaluation of the use of the convergent interview technique in understanding the perception of surgical design and simulation.

    Science.gov (United States)

    Logan, Heather; Wolfaardt, Johan; Boulanger, Pierre; Hodgetts, Bill; Seikaly, Hadi

    2013-06-19

    It is important to understand the perceived value of surgical design and simulation (SDS) amongst surgeons, as this will influence its implementation in clinical settings. The purpose of the present study was to examine the application of the convergent interview technique in the field of surgical design and simulation and evaluate whether the technique would uncover new perceptions of virtual surgical planning (VSP) and medical models not discovered by other qualitative case-based techniques. Five surgeons were asked to participate in the study. Each participant was interviewed following the convergent interview technique. After each interview, the interviewer interpreted the information by seeking agreements and disagreements among the interviewees in order to understand the key concepts in the field of SDS. Fifteen important issues were extracted from the convergent interviews. In general, the convergent interview was an effective technique in collecting information about the perception of clinicians. The study identified three areas where the technique could be improved upon for future studies in the SDS field.

  8. A Comparison of Students' Conceptual Understanding of Electric Circuits in Simulation Only and Simulation-Laboratory Contexts

    Science.gov (United States)

    Jaakkola, Tomi; Nurmi, Sami; Veermans, Koen

    2011-01-01

    The aim of this experimental study was to compare learning outcomes of students using a simulation alone (simulation environment) with outcomes of those using a simulation in parallel with real circuits (combination environment) in the domain of electricity, and to explore how learning outcomes in these environments are mediated by implicit (only…

  9. Temperature Profile of the Solution Vessel of an Accelerator-Driven Subcritical Fissile Solution System

    Energy Technology Data Exchange (ETDEWEB)

    Klein, Steven Karl [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Determan, John C. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-09-14

    Dynamic System Simulation (DSS) models of fissile solution systems have been developed and verified against a variety of historical configurations. DSS techniques have been applied specifically to subcritical accelerator-driven systems using fissile solution fuels of uranium. Initial DSS models were developed in DESIRE, a specialized simulation scripting language. In order to tailor the DSS models to specifically meet needs of system designers they were converted to a Visual Studio implementation, and one of these subsequently to National Instrument’s LabVIEW for human factors engineering and operator training. Specific operational characteristics of subcritical accelerator-driven systems have been examined using a DSS model tailored to this particular class using fissile fuel.

  10. Temperature Profile of the Solution Vessel of an Accelerator-Driven Subcritical Fissile Solution System

    International Nuclear Information System (INIS)

    Klein, Steven Karl; Determan, John C.

    2015-01-01

    Dynamic System Simulation (DSS) models of fissile solution systems have been developed and verified against a variety of historical configurations. DSS techniques have been applied specifically to subcritical accelerator-driven systems using fissile solution fuels of uranium. Initial DSS models were developed in DESIRE, a specialized simulation scripting language. In order to tailor the DSS models to specifically meet needs of system designers they were converted to a Visual Studio implementation, and one of these subsequently to National Instrument's LabVIEW for human factors engineering and operator training. Specific operational characteristics of subcritical accelerator-driven systems have been examined using a DSS model tailored to this particular class using fissile fuel.

  11. Structure and thermodynamics of nonideal solutions of colloidal particles. Investigation of salt-free solutions of human serum albumin by using small-angle neutron scattering and Monte Carlo simulation

    DEFF Research Database (Denmark)

    Sjøberg, B.; Mortensen, K.

    1997-01-01

    Carlo simulation, to study salt-free solutions of human serum albumin (HSA) in the concentration range up to 0.26 g ml(-1). The model calculations of the theoretical SANS intensities are quite general, thus avoiding the approximation that the relative positions and orientations of the particles......-shaped potential which is spherically oriented around the particles. The combination of SANS and statistical thermodynamics also allows a determination of the nonideal part of the chemical potential and the activity coefficient of HSA. As expected the activity coefficient deviates strongly from the value one...

  12. Simulations of black holes in compactified spacetimes

    Energy Technology Data Exchange (ETDEWEB)

    Zilhao, Miguel; Herdeiro, Carlos [Centro de Fisica do Porto, Departamento de Fisica e Astronomia, Faculdade de Ciencias da Universidade do Porto, Rua do Campo Alegre, 4169-007 Porto (Portugal); Cardoso, Vitor; Nerozzi, Andrea; Sperhake, Ulrich; Witek, Helvi [Centro Multidisciplinar de Astrofisica, Deptartamento de Fisica, Instituto Superior Tecnico, Universidade Tecnica de Lisboa, Av. Rovisco Pais 1, 1049-001 Lisboa (Portugal); Gualtieri, Leonardo, E-mail: mzilhao@fc.up.pt [Dipartimento di Fisica, Universita di Roma ' Sapienza' and Sezione INFN Roma1, P.A. Moro 5, 00185, Roma (Italy)

    2011-09-22

    From the gauge/gravity duality to braneworld scenarios, black holes in compactified spacetimes play an important role in fundamental physics. Our current understanding of black hole solutions and their dynamics in such spacetimes is rather poor because analytical tools are capable of handling a limited class of idealized scenarios, only. Breakthroughs in numerical relativity in recent years, however, have opened up the study of such spacetimes to a computational treatment which facilitates accurate studies of a wider class of configurations. We here report on recent efforts of our group to perform numerical simulations of black holes in cylindrical spacetimes.

  13. Foam separation of Cu (II) and Ni(II) from aqueous solutions and simulated wastewaters

    International Nuclear Information System (INIS)

    Shakir, K.; Beheir, Sh.G.; Aziz, M.

    2003-01-01

    Batch experiments on the removal of Cu(II) and Ni(II) from aqueous solutions were performed through two foam separation techniques: precipitate flotation (PTF) an adsorbing colloid flotation (ACF). In ACF, Fe(III), oxyhydroxide was used as co precipitant and/or adsorbing colloid and sodium lauryl sulfate was used as a collector. ACF required a lower collector concentration than PTF. foreign ions were found to decrease the percent removal, the extent of decrease being higher by divalent ions than that by monovalent ones. However, the percent removal could be improved, even in presence of foreign ions, by addition of Al(II) as an activator. High removals could be attained for Cu(II) and Ni(II) from simulated wastewaters containing different concentrations of both metal ions. The addition of concentrations below the limits recommended by the egyptian regulations for environmental discharge

  14. Electrochemical behaviour of iron and AISI 304 stainless steel in simulated acid rain solution

    Energy Technology Data Exchange (ETDEWEB)

    Pilic, Zora; Martinovic, Ivana [Mostar Univ. (Bosnia and Herzegovina). Dept. of Chemistry

    2016-10-15

    The growth mechanism and properties of the oxide films on iron and AISI 304 stainless steel were studied in simulated acid rain (pH 4.5) by means of electrochemical techniques and atomic absorption spectrometry. The layer-pore resistance model was applied to explain a potentiodynamic formation of surface oxides. It was found that the growth of the oxide film on iron takes place by the low-field migration mechanism, while that on the stainless steel takes place by the high-field mechanism. Kinetic parameters were determined. Impedance measurements revealed that Fe surface film has no protective properties at the open circuit potential, while the resistance of stainless steel oxide film is very high. The concentration of the metallic ions released into solution and measured by atomic absorption spectroscopy was in accordance with the results obtained from the electrochemical techniques.

  15. Nonequilibrium thermodynamics of dilute polymer solutions in flow.

    Science.gov (United States)

    Latinwo, Folarin; Hsiao, Kai-Wen; Schroeder, Charles M

    2014-11-07

    Modern materials processing applications and technologies often occur far from equilibrium. To this end, the processing of complex materials such as polymer melts and nanocomposites generally occurs under strong deformations and flows, conditions under which equilibrium thermodynamics does not apply. As a result, the ability to determine the nonequilibrium thermodynamic properties of polymeric materials from measurable quantities such as heat and work is a major challenge in the field. Here, we use work relations to show that nonequilibrium thermodynamic quantities such as free energy and entropy can be determined for dilute polymer solutions in flow. In this way, we determine the thermodynamic properties of DNA molecules in strong flows using a combination of simulations, kinetic theory, and single molecule experiments. We show that it is possible to calculate polymer relaxation timescales purely from polymer stretching dynamics in flow. We further observe a thermodynamic equivalence between nonequilibrium and equilibrium steady-states for polymeric systems. In this way, our results provide an improved understanding of the energetics of flowing polymer solutions.

  16. Probing liquation cracking and solidification through modeling of momentum, heat, and solute transport during welding of aluminum alloys

    International Nuclear Information System (INIS)

    Mishra, S.; Chakraborty, S.; DebRoy, T.

    2005-01-01

    A transport phenomena-based mathematical model is developed to understand liquation cracking in weldments during fusion welding. Equations of conservation of mass, momentum, heat, and solute transport are numerically solved considering nonequilibrium solidification and filler metal addition to determine the solid and liquid phase fractions in the solidifying region and the solute distribution in the weld pool. An effective partition coefficient that considers the local interface velocity and the undercooling is used to simulate solidification during welding. The calculations show that convection plays a dominant role in the solute transport inside the weld pool. The predicted weld-metal solute content agreed well with the independent experimental observations. The liquation cracking susceptibility in Al-Cu alloy weldments could be reliably predicted by the model based on the computed solidifying weld-metal composition and solid fraction considering nonequilibrium solidification

  17. Multiscale simulation approach for battery production systems

    CERN Document Server

    Schönemann, Malte

    2017-01-01

    Addressing the challenge of improving battery quality while reducing high costs and environmental impacts of the production, this book presents a multiscale simulation approach for battery production systems along with a software environment and an application procedure. Battery systems are among the most important technologies of the 21st century since they are enablers for the market success of electric vehicles and stationary energy storage solutions. However, the performance of batteries so far has limited possible applications. Addressing this challenge requires an interdisciplinary understanding of dynamic cause-effect relationships between processes, equipment, materials, and environmental conditions. The approach in this book supports the integrated evaluation of improvement measures and is usable for different planning horizons. It is applied to an exemplary battery cell production and module assembly in order to demonstrate the effectiveness and potential benefits of the simulation.

  18. Biomolecular structure refinement using the GROMOS simulation software

    International Nuclear Information System (INIS)

    Schmid, Nathan; Allison, Jane R.; Dolenc, Jožica; Eichenberger, Andreas P.; Kunz, Anna-Pitschna E.; Gunsteren, Wilfred F. van

    2011-01-01

    For the understanding of cellular processes the molecular structure of biomolecules has to be accurately determined. Initial models can be significantly improved by structure refinement techniques. Here, we present the refinement methods and analysis techniques implemented in the GROMOS software for biomolecular simulation. The methodology and some implementation details of the computation of NMR NOE data, 3 J-couplings and residual dipolar couplings, X-ray scattering intensities from crystals and solutions and neutron scattering intensities used in GROMOS is described and refinement strategies and concepts are discussed using example applications. The GROMOS software allows structure refinement combining different types of experimental data with different types of restraining functions, while using a variety of methods to enhance conformational searching and sampling and the thermodynamically calibrated GROMOS force field for biomolecular simulation.

  19. Biomolecular structure refinement using the GROMOS simulation software

    Energy Technology Data Exchange (ETDEWEB)

    Schmid, Nathan; Allison, Jane R.; Dolenc, Jozica; Eichenberger, Andreas P.; Kunz, Anna-Pitschna E.; Gunsteren, Wilfred F. van, E-mail: wfvgn@igc.phys.chem.ethz.ch [Swiss Federal Institute of Technology ETH, Laboratory of Physical Chemistry (Switzerland)

    2011-11-15

    For the understanding of cellular processes the molecular structure of biomolecules has to be accurately determined. Initial models can be significantly improved by structure refinement techniques. Here, we present the refinement methods and analysis techniques implemented in the GROMOS software for biomolecular simulation. The methodology and some implementation details of the computation of NMR NOE data, {sup 3}J-couplings and residual dipolar couplings, X-ray scattering intensities from crystals and solutions and neutron scattering intensities used in GROMOS is described and refinement strategies and concepts are discussed using example applications. The GROMOS software allows structure refinement combining different types of experimental data with different types of restraining functions, while using a variety of methods to enhance conformational searching and sampling and the thermodynamically calibrated GROMOS force field for biomolecular simulation.

  20. From Butterflies to Galaxies: Testing Chaotic System Simulation

    Science.gov (United States)

    Hayes, W.

    2005-05-01

    N-body simulations have become a mainstay in modern astrophysics. They have been used to garner understanding of such varied phenomena as chaos in the solar system, to clumping of matter in the early universe. However, even the earliest practitioners realized that the results of such simulations may be suspect, because the tiniest differences between two simulations (such as what machine the simulation is run on, or old-fashioned numerical errors) can lead to vastly different simulation results. Over the decades, enormous effort has been put into studying and minimizing such errors, and the consensus today is that, although the microscopic details of large simulations are almost certainly incorrect, certain macroscopic measures are valid. However, nobody is quite sure which measures are valid and under precisely what conditions; as such, the fundamental reliability of such simulations has yet to be conclusively demonstrated. In this talk I will review some past results of simulation reliability and then introduce the concept of shadowing, which was first applied to N-body systems by Quinlan & Tremaine in 1992. A shadow of a numerical integration is an exact solution that remains close to the numerical solution for a long time. As such, an integration which has a shadow can be viewed as an observation of an exact trajectory. Unfortunately, it turns out that the full phase-space integration of a large n-body system is not shadowable. Howewver, it appears that if one is willing to allow that only some particles have reliable trajectories, then we can demonstrate that the number of reliable particles decays exponentially with time, and that the decay becomes slower with increasing simulation accuracy. Unfortunately the decay is extremely rapid for collisional systems, so that all particles have become unshadowable after just a few crossing times. However, preliminary results for collisionless systems appear to indicate that a large majority of particles can be shadowed

  1. Mathematical and computational modeling and simulation fundamentals and case studies

    CERN Document Server

    Moeller, Dietmar P F

    2004-01-01

    Mathematical and Computational Modeling and Simulation - a highly multi-disciplinary field with ubiquitous applications in science and engineering - is one of the key enabling technologies of the 21st century. This book introduces to the use of Mathematical and Computational Modeling and Simulation in order to develop an understanding of the solution characteristics of a broad class of real-world problems. The relevant basic and advanced methodologies are explained in detail, with special emphasis on ill-defined problems. Some 15 simulation systems are presented on the language and the logical level. Moreover, the reader can accumulate experience by studying a wide variety of case studies. The latter are briefly described within the book but their full versions as well as some simulation software demos are available on the Web. The book can be used for University courses of different level as well as for self-study. Advanced sections are marked and can be skipped in a first reading or in undergraduate courses...

  2. Simulations

    CERN Document Server

    Ngada, Narcisse

    2015-06-15

    The complexity and cost of building and running high-power electrical systems make the use of simulations unavoidable. The simulations available today provide great understanding about how systems really operate. This paper helps the reader to gain an insight into simulation in the field of power converters for particle accelerators. Starting with the definition and basic principles of simulation, two simulation types, as well as their leading tools, are presented: analog and numerical simulations. Some practical applications of each simulation type are also considered. The final conclusion then summarizes the main important items to keep in mind before opting for a simulation tool or before performing a simulation.

  3. X-ray simulation for structural integrity for aerospace components - A case study

    Science.gov (United States)

    Singh, Surendra; Gray, Joseph

    2016-02-01

    The use of Integrated Computational Materials Engineering (ICME) has rapidly evolved from an emerging technology to the industry standards in Materials, Manufacturing, Chemical, Civil, and Aerospace engineering. Despite this the recognition of the ICME merits has been somewhat lacking within NDE community. This is due in part to the makeup of NDE practitioners. They are a very diverse but regimented group. More than 80% of NDE experts are trained and certified as NDT Level 3's and auditors in order to perform their daily inspection jobs. These jobs involve detection of attribute of interest, which may be a defect or condition or both, in a material. These jobs are performed in strict compliance with procedures that have been developed over many years by trial-and-error with minimal understanding of the underlying physics and interplay between the NDE methods setup parameters. It is not in the nature of these trained Level 3's experts to look for alternate or out-of-the box, solutions. Instead, they follow the procedures for compliance as required by regulatory agencies. This approach is time-consuming, subjective, and is treated as a bottleneck in today's manufacturing environments. As such, there is a need for new NDE tools that provide rapid, high quality solutions for studying structural and dimensional integrity in parts at a reduced cost. NDE simulations offer such options by a shortening NDE technique development-time, attaining a new level in the scientific understanding of physics of interactions between interrogating energy and materials, and reducing costs. In this paper, we apply NDE simulation (XRSIM as an example) for simulating X-Ray techniques for studying aerospace components. These results show that NDE simulations help: 1) significantly shorten NDE technique development-time, 2) assist in training NDE experts, by facilitating the understanding of the underlying physics, and 3) improve both capability and reliability of NDE methods in terms of

  4. Mass transfer simulation of nanofiltration membranes for electrolyte solutions through generalized Maxwell-Stefan approach

    International Nuclear Information System (INIS)

    Hoshyargar, Vahid; Fadaei, Farzad; Ashrafizadeh, Seyed Nezameddin

    2015-01-01

    A comprehensive mathematical model is developed for simulation of ion transport through nanofiltration membranes. The model is based on the Maxwell-Stefan approach and takes into account steric, Donnan, and dielectric effects in the transport of mono and divalent ions. Theoretical ion rejection for multi-electrolyte mixtures was obtained by numerically solving the 'hindered transport' based on the generalized Maxwell-Stefan equation for the flux of ions. A computer simulation has been developed to predict the transport in the range of nanofiltration, a numerical procedure developed linearization and discretization form of the governing equations, and the finite volume method was employed for the numerical solution of equations. The developed numerical method is capable of solving equations for multicomponent systems of n species no matter to what extent the system shows stiffness. The model findings were compared and verified with the experimental data from literature for two systems of Na 2 SO 4 +NaCl and MgCl 2 +NaCl. Comparison showed great agreement for different concentrations. As such, the model is capable of predicting the rejection of different ions at various concentrations. The advantage of such a model is saving costs as a result of minimizing the number of required experiments, while it is closer to a realistic situation since the adsorption of ions has been taken into account. Using this model, the flux of permeates and rejections of multi-component liquid feeds can be calculated as a function of membrane properties. This simulation tool attempts to fill in the gap in methods used for predicting nanofiltration and optimization of the performance of charged nanofilters through generalized Maxwell-Stefan (GMS) approach. The application of the current model may weaken the latter gap, which has arisen due to the complexity of the fundamentals of ion transport processes via this approach, and may further facilitate the industrial development of

  5. Mathematical simulation and calculation of continuous countercurrent process of ion-exchange extraction of strontium from strongly mineralized solutions

    International Nuclear Information System (INIS)

    Nikashina, V.A.; Venitsianov, E.V.; Ivanov, V.A.; Gur'yanova, L.N.; Nikolaev, N.P.; Baturova, L.L.; Moskovskij Gosudarstvennyj Univ., Moscow

    1993-01-01

    A program 'Countercurrent' is developed for the simulation of a continuous ion-exchange extraction of strontium from the strongly mineralized solutions containing NaCl and CaCl 2 using carboxylic cation exchanger KB-4 in countercurrent columns. The use of the program allows one to calculate the consitions of Ca and Sr separation depending on the modes of operation at the stage of sorption as well as regeneration, to calculate a residual Sr content on an overloaded sorbent and Sr separation on an incompletely regenerated KB-4, and to find the optimal separation conditions

  6. Detection of localized and general corrosion of mild steel in simulated defense nuclear waste solutions using electrochemical noise analysis

    International Nuclear Information System (INIS)

    Edgemon, G.L.; Ohl, P.C.; Bell, G.E.C.; Wilson, D.F.

    1995-12-01

    Underground waste tanks fabricated from mild steel store more than 60 million gallons of radioactive waste from 50 years of weapons production. Leaks are suspected in a significant number of tanks. The probable modes of corrosion failures are reported to be localized corrosion (e.g. nitrate stress corrosion cracking and pitting). The use of electrochemical noise (EN) for the monitoring and detection of localized corrosion processes has received considerable attention and application over the last several years. Proof of principle laboratory tests were conducted to verify the capability of EN evaluation to detect localized corrosion and to compare the predictions of general corrosion obtained from EN with those derived from other sources. Simple, pre-fabricated flat and U-bend specimens of steel alloys A516-Grade 60 (UNS K02100) and A537-CL 1 (UNS K02400) were immersed in temperature controlled simulated waste solutions. The simulated waste solution was either 5M NaNO 3 with 0.3M NaOH at 90 C or 11M NaNO 3 with 0.15M NaOH at 95 C. The electrochemical noise activity from the specimens was monitored and recorded for periods ranging between 140 and 240 hours. At the end of each test period, the specimens were metallographically examined to correlated EN data with corrosion damage

  7. Flexible polyelectrolyte chain in a strong electrolyte solution: Insight into equilibrium properties and force-extension behavior from mesoscale simulation

    Science.gov (United States)

    Malekzadeh Moghani, Mahdy; Khomami, Bamin

    2016-01-01

    Macromolecules with ionizable groups are ubiquitous in biological and synthetic systems. Due to the complex interaction between chain and electrostatic decorrelation lengths, both equilibrium properties and micro-mechanical response of dilute solutions of polyelectrolytes (PEs) are more complex than their neutral counterparts. In this work, the bead-rod micromechanical description of a chain is used to perform hi-fidelity Brownian dynamics simulation of dilute PE solutions to ascertain the self-similar equilibrium behavior of PE chains with various linear charge densities, scaling of the Kuhn step length (lE) with salt concentration cs and the force-extension behavior of the PE chain. In accord with earlier theoretical predictions, our results indicate that for a chain with n Kuhn segments, lE ˜ cs-0.5 as linear charge density approaches 1/n. Moreover, the constant force ensemble simulation results accurately predict the initial non-linear force-extension region of PE chain recently measured via single chain experiments. Finally, inspired by Cohen's extraction of Warner's force law from the inverse Langevin force law, a novel numerical scheme is developed to extract a new elastic force law for real chains from our discrete set of force-extension data similar to Padè expansion, which accurately depicts the initial non-linear region where the total Kuhn length is less than the thermal screening length.

  8. Media-fill simulation tests in manual and robotic aseptic preparation of injection solutions in syringes.

    Science.gov (United States)

    Krämer, Irene; Federici, Matteo; Kaiser, Vanessa; Thiesen, Judith

    2016-04-01

    The purpose of this study was to evaluate the contamination rate of media-fill products either prepared automated with a robotic system (APOTECAchemo™) or prepared manually at cytotoxic workbenches in the same cleanroom environment and by experienced operators. Media fills were completed by microbiological environmental control in the critical zones and used to validate the cleaning and disinfection procedures of the robotic system. The aseptic preparation of patient individual ready-to-use injection solutions was simulated by using double concentrated tryptic soy broth as growth medium, water for injection and plastic syringes as primary packaging materials. Media fills were either prepared automated (500 units) in the robot or manually (500 units) in cytotoxic workbenches in the same cleanroom over a period of 18 working days. The test solutions were incubated at room temperature (22℃) over 4 weeks. Products were visually inspected for turbidity after a 2-week and 4-week period. Following incubation, growth promotion tests were performed with Staphylococcus epidermidis. During the media-fill procedures, passive air monitoring was performed with settle plates and surface monitoring with contact plates on predefined locations as well as fingerprints. The plates got incubated for 5-7 days at room temperature, followed by 2-3 days at 30-35℃ and the colony forming units (cfu) counted after both periods. The robot was cleaned and disinfected according to the established standard operating procedure on two working days prior to the media-fill session, while on six other working days only six critical components were sanitized at the end of the media-fill sessions. Every day UV irradiation was operated for 4 h after finishing work. None of the 1000 media-fill products prepared in the two different settings showed turbidity after the incubation period thereby indicating no contamination with microorganisms. All products remained uniform, clear, and light

  9. COUPLING OF CORONAL AND HELIOSPHERIC MAGNETOHYDRODYNAMIC MODELS: SOLUTION COMPARISONS AND VERIFICATION

    Energy Technology Data Exchange (ETDEWEB)

    Merkin, V. G. [The Johns Hopkins University Applied Physics Laboratory, Laurel, MD 20723 (United States); Lionello, R.; Linker, J.; Török, T.; Downs, C. [Predictive Science, Inc., San Diego, CA 92121 (United States); Lyon, J. G., E-mail: slava.merkin@jhuapl.edu [Department of Physics and Astronomy, Dartmouth College, Hanover, NH 03755 (United States)

    2016-11-01

    Two well-established magnetohydrodynamic (MHD) codes are coupled to model the solar corona and the inner heliosphere. The corona is simulated using the MHD algorithm outside a sphere (MAS) model. The Lyon–Fedder–Mobarry (LFM) model is used in the heliosphere. The interface between the models is placed in a spherical shell above the critical point and allows both models to work in either a rotating or an inertial frame. Numerical tests are presented examining the coupled model solutions from 20 to 50 solar radii. The heliospheric simulations are run with both LFM and the MAS extension into the heliosphere, and use the same polytropic coronal MAS solutions as the inner boundary condition. The coronal simulations are performed for idealized magnetic configurations, with an out-of-equilibrium flux rope inserted into an axisymmetric background, with and without including the solar rotation. The temporal evolution at the inner boundary of the LFM and MAS solutions is shown to be nearly identical, as are the steady-state background solutions, prior to the insertion of the flux rope. However, after the coronal mass ejection has propagated through the significant portion of the simulation domain, the heliospheric solutions diverge. Additional simulations with different resolution are then performed and show that the MAS heliospheric solutions approach those of LFM when run with progressively higher resolution. Following these detailed tests, a more realistic simulation driven by the thermodynamic coronal MAS is presented, which includes solar rotation and an azimuthally asymmetric background and extends to the Earth’s orbit.

  10. Analytical solution describing pesticide volatilization from soil affected by a change in surface condition.

    Science.gov (United States)

    Yates, S R

    2009-01-01

    An analytical solution describing the fate and transport of pesticides applied to soils has been developed. Two pesticide application methods can be simulated: point-source applications, such as idealized shank or a hot-gas injection method, and a more realistic shank-source application method that includes a vertical pesticide distribution in the soil domain due to a soil fracture caused by a shank. The solutions allow determination of the volatilization rate and other information that could be important for understanding fumigant movement and in the development of regulatory permitting conditions. The solutions can be used to characterize differences in emissions relative to changes in the soil degradation rate, surface barrier conditions, application depth, and soil packing. In some cases, simple algebraic expressions are provided that can be used to obtain the total emissions and total soil degradation. The solutions provide a consistent methodology for determining the total emissions and can be used with other information, such as field and laboratory experimental data, to support the development of fumigant regulations. The uses of the models are illustrated by several examples.

  11. Simulators IV

    International Nuclear Information System (INIS)

    Fairchild, B.T.

    1987-01-01

    These proceedings contain papers on simulators with artificial intelligence, and the human decision making process; visuals for simulators: human factors, training, and psycho-physical impacts; the role of institutional structure on simulation projects; maintenance trainers for economic value and safety; biomedical simulators for understanding nature, for medical benefits, and the physiological effects of simulators; the mathematical models and numerical techniques that drive today's simulators; and the demography of simulators, with census papers identifying the population of real-time simulator training devices; nuclear reactors

  12. Spurious Numerical Solutions Of Differential Equations

    Science.gov (United States)

    Lafon, A.; Yee, H. C.

    1995-01-01

    Paper presents detailed study of spurious steady-state numerical solutions of differential equations that contain nonlinear source terms. Main objectives of this study are (1) to investigate how well numerical steady-state solutions of model nonlinear reaction/convection boundary-value problem mimic true steady-state solutions and (2) to relate findings of this investigation to implications for interpretation of numerical results from computational-fluid-dynamics algorithms and computer codes used to simulate reacting flows.

  13. Towards an understanding of the attributes of simulation that enable learning in undergraduate nurse education: A grounded theory study.

    Science.gov (United States)

    Bland, Andrew J; Tobbell, Jane

    2016-09-01

    Simulation has become an established feature of nurse education yet little is understood about the mechanisms that lead to learning. To explore the attributes of simulation-based education that enable student learning in undergraduate nurse education. Final year students drawn from one UK University (n=46) participated in a grounded theory study. First, nonparticipant observation and video recording of student activity was undertaken. Following initial analysis, recordings and observations were deconstructed during focus group interviews that enabled both the researcher and participants to unpack meaning. Lastly emergent findings were verified with final year students drawn from a second UK University (n=6). A staged approach to learning emerged from engagement in simulation. This began with initial hesitation as students moved through nonlinear stages to making connections and thinking like a nurse. Core findings suggest that simulation enables curiosity and intellect (main concern) through doing (core category) and interaction with others identified as social collaboration (category). This study offers a theoretical basis for understanding simulation-based education and integration of strategies that maximise the potential for learning. Additionally it offers direction for further research, particularly with regards to how the application of theory to practice is accelerated through learning by doing and working collaboratively. Copyright © 2016 Elsevier Ltd. All rights reserved.

  14. Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations.

    Science.gov (United States)

    Duboué-Dijon, Elise; Mason, Philip E; Fischer, Henry E; Jungwirth, Pavel

    2018-04-05

    Magnesium and zinc dications possess the same charge and have an almost identical size, yet they behave very differently in aqueous solutions and play distinct biological roles. It is thus crucial to identify the origins of such different behaviors and to assess to what extent they can be captured by force-field molecular dynamics simulations. In this work, we combine neutron scattering experiments in a specific mixture of H 2 O and D 2 O (the so-called null water) with ab initio molecular dynamics simulations to probe the difference in the hydration structure and ion-pairing properties of chloride solutions of the two cations. The obtained data are used as a benchmark to develop a scaled-charge force field for Mg 2+ that includes electronic polarization in a mean field way. We show that using this electronic continuum correction we can describe aqueous magnesium chloride solutions well. However, in aqueous zinc chloride specific interaction terms between the ions need to be introduced to capture ion pairing quantitatively.

  15. Corrosion behaviour of AISI 204Cu and AISI 304 stainless steels in simulated pore solution

    Energy Technology Data Exchange (ETDEWEB)

    Kocijan, Aleksandra [Institute of Metals and Technology, Ljubljana (Slovenia)

    2013-10-15

    The evolution of the passive films on AISI 204Cu and AISI 304 stainless steels in simulated pore solution for steel reinforcements in concrete, and with and without the addition of chloride, was studied using cyclic voltammetry and potentiodynamic measurements. The passive layers were studied at open-circuit potential by means of X-ray photoelectron spectroscopy. The passive films on both materials predominantly contained Cr-oxides, whereas the Fe-species were markedly depleted. Mn-enrichment was also observed. The addition of chloride ions did not have a significant influence on the composition of the passive layers. The surface morphology of the products formed on the surface of both investigated materials at open-circuit potential and at high over-potentials in the presence of chloride was studied using scanning electron microscopy. (orig.)

  16. Simulation of Benchmark Cases with the Terminal Area Simulation System (TASS)

    Science.gov (United States)

    Ahmad, Nash'at; Proctor, Fred

    2011-01-01

    The hydrodynamic core of the Terminal Area Simulation System (TASS) is evaluated against different benchmark cases. In the absence of closed form solutions for the equations governing atmospheric flows, the models are usually evaluated against idealized test cases. Over the years, various authors have suggested a suite of these idealized cases which have become standards for testing and evaluating the dynamics and thermodynamics of atmospheric flow models. In this paper, simulations of three such cases are described. In addition, the TASS model is evaluated against a test case that uses an exact solution of the Navier-Stokes equations. The TASS results are compared against previously reported simulations of these banchmark cases in the literature. It is demonstrated that the TASS model is highly accurate, stable and robust.

  17. Study on sorption capacity of synthetic zeolite for simulated nuclide Cs+

    International Nuclear Information System (INIS)

    Wang Jinming; Yi Facheng

    2006-01-01

    For the sake of understanding the functionary order of simulated nuclide Cs + and Synthetic Zeolite (ZF), the sorption equilibrium time and sorption capacity of simulated nuclide Cs + on ZF are studied with the intermittence method. The difference of temperature, pH value, Cs + concentration and medium on sorption capacity and sorption ratio are investigated. The results show that the sorption complexion of simulated nuclide Cs + on ZF in the same concentration solution are sorption equilibrium quantity in range of 155-190 mg/g in different temperatures and that in range of 165-190 mg/g in different pH values and that in range of 120-210 mg/g in different media; and changing order of equilibrium adsorption ratio is the same to that of sorption equilibrium quantity, but their changing range are wider than that of sorption equilibrium quantity; equilibrium adsorption quantity in range of 180-380 mg/g in different concentration solutions, and changing order of equilibrium adsorption ratio is opposite to that of sorption equilibrium quantity, and more-over, their changing range are wider than that of the sorption equilibrium quantity. Sorption equilibrium time of simulated nuclide Cs + on ZF is about ten to fifteen days. So the changing range of sorption capacity of simulated nuclide Cs + on ZF with conditions effects is smaller and the sorption equilibrium time is also less and ZF preferably absorbs Cs in radiation wastes and thus consumedly reduces the effect of radwaste on the environment. (authors)

  18. Understanding ice nucleation characteristics of selective mineral dusts suspended in solution

    Science.gov (United States)

    Kumar, Anand; Marcolli, Claudia; Kaufmann, Lukas; Krieger, Ulrich; Peter, Thomas

    2016-04-01

    Introduction & Objectives Freezing of liquid droplets and subsequent ice crystal growth affects optical properties of clouds and precipitation. Field measurements show that ice formation in cumulus and stratiform clouds begins at temperatures much warmer than those associated with homogeneous ice nucleation in pure water, which is ascribed to heterogeneous ice nucleation occurring on the foreign surfaces of ice nuclei (IN). Various insoluble particles such as mineral dust, soot, metallic particles, volcanic ash, or primary biological particles have been suggested as IN. Among these the suitability of mineral dusts is best established. The ice nucleation ability of mineral dust particles may be modified when secondary organic or inorganic substances are accumulating on the dust during atmospheric transport. If the coating is completely wetting the mineral dust particles, heterogeneous ice nucleation occurs in immersion mode also below 100 % RH. A previous study by Kaufmann (PhD Thesis 2015, ETHZ) with Hoggar Mountain dust suspensions in various solutes (ammonium sulfate, PEG, malonic acid and glucose) showed reduced ice nucleation efficiency (in immersion mode) of the particles. Though it is still quite unclear of how surface modifications and coatings influence the ice nucleation activity of the components present in natural dust samples. In view of these results we run freezing experiments using a differential scanning calorimeter (DSC) with the following mineral dust particles suspended in pure water and ammonium sulfate solutions: Arizona Test Dust (ATD), microcline, and kaolinite (KGa-2, Clay Mineral Society). Methodology Suspensions of mineral dust samples (ATD: 2 weight%, microcline: 5% weight, KGa-2: 5% weight) are prepared in pure water with varying solute concentrations (ammonium sulfate: 0 - 10% weight). 20 vol% of this suspension plus 80 vol% of a mixture of 95 wt% mineral oil (Aldrich Chemical) and 5 wt% lanolin (Fluka Chemical) is emulsified with a

  19. Visualizing and Understanding Probability and Statistics: Graphical Simulations Using Excel

    Science.gov (United States)

    Gordon, Sheldon P.; Gordon, Florence S.

    2009-01-01

    The authors describe a collection of dynamic interactive simulations for teaching and learning most of the important ideas and techniques of introductory statistics and probability. The modules cover such topics as randomness, simulations of probability experiments such as coin flipping, dice rolling and general binomial experiments, a simulation…

  20. Stabilities and Dynamics of Protein Folding Nuclei by Molecular Dynamics Simulation

    Science.gov (United States)

    Song, Yong-Shun; Zhou, Xin; Zheng, Wei-Mou; Wang, Yan-Ting

    2017-07-01

    To understand how the stabilities of key nuclei fragments affect protein folding dynamics, we simulate by molecular dynamics (MD) simulation in aqueous solution four fragments cut out of a protein G, including one α-helix (seqB: KVFKQYAN), two β-turns (seqA: LNGKTLKG and seqC: YDDATKTF), and one β-strand (seqD: DGEWTYDD). The Markov State Model clustering method combined with the coarse-grained conformation letters method are employed to analyze the data sampled from 2-μs equilibrium MD simulation trajectories. We find that seqA and seqB have more stable structures than their native structures which become metastable when cut out of the protein structure. As expected, seqD alone is flexible and does not have a stable structure. Throughout our simulations, the native structure of seqC is stable but cannot be reached if starting from a structure other than the native one, implying a funnel-shape free energy landscape of seqC in aqueous solution. All the above results suggest that different nuclei have different formation dynamics during protein folding, which may have a major contribution to the hierarchy of protein folding dynamics. Supported by the National Basic Research Program of China under Grant No. 2013CB932804, the National Natural Science Foundation of China under Grant No. 11421063, and the CAS Biophysics Interdisciplinary Innovation Team Project

  1. Analysis of an Air Conditioning Coolant Solution for Metal Contamination Using Atomic Absorption Spectroscopy: An Undergraduate Instrumental Analysis Exercise Simulating an Industrial Assignment

    Science.gov (United States)

    Baird, Michael J.

    2004-01-01

    A real-life analytical assignment is presented to students, who had to examine an air conditioning coolant solution for metal contamination using an atomic absorption spectroscopy (AAS). This hands-on access to a real problem exposed the undergraduate students to the mechanism of AAS, and promoted participation in a simulated industrial activity.

  2. Experimental comparative study and fracture resistance simulation with irrigation solution of 0.2% chitosan, 2.5% NaOCl and 17% EDTA

    Directory of Open Access Journals (Sweden)

    Ernani Ernani

    2015-09-01

    Full Text Available Background: Preparation in endodontic need irrigation materials as root canal debridement and disinfectant. However, irrigation materials is one of the factors that influence the tendency of fracture. Purpose: This study was aimed to see the resistance and fracture distribution if teeth irrigated with high molecular horseshoe crab chitosan at 0.2% concentration, 2.5% NaOCl solution and 17% EDTA solution in endodontic treatment with finite element method (FEM simulation study and experimental studies. Method: Endodontic treatment performed on 28 maxillary premolars with group A: irrigation solution of 17% EDTA and 2.5% NaOCl solution; group B: 2.5% NaOCl irrigation solution; group C: 2.5% NaOCl irrigation solution and 0.2% chitosan solution; group D: 0.2% chitosan solution irrigation. Final restoration was done using prefabricated glass fiber post. Cementation of post using resin cement then restored with direct composite resin restorations. Pressure test was performed with a Universal Testing Machine with a speed of 0.5 mm/min until fracture occurred. A three dimensional finite element analysis was performed for total deformation, equivalent (von-mises stress, and equivalent elastic strains. Result: Anova test showed significant differences in fracture resistance (p0.05. Statistical analysis showed no significant difference (p>0.05 between the results of experiment and FEM analysis results using the t-test. Conclusion: The results of this study demonstrated that there was effect of the use of high molecular 0.2% chitosan as a combined irrigation with NaOCl, but did not affect the fracture pattern distribution of endodontically treated teeth both experimentally and FEM analysis test.

  3. Direct measurements of the enthalpy of solution of solid solute in supercritical fluids: study on the CO2-naphthalene system.

    Science.gov (United States)

    Zhang, X; Han, B; Zhang, J; Li, H; He, J; Yan, H

    2001-10-01

    A setup for a calorimeter for simultaneously measuring the solubility and the solution enthalpy of solid solutes in supercritical fluids (SCFs) has been established. The enthalpy of solution of naphthalene in supercritical CO2 was measured at 308.15 K in the pressure range from 8.0-11.0 MPa. It was found that the enthalpy of solution (deltaH) was negative in the pressure range from 8.0 to 9.5 MPa, and the absolute value decreased with increasing pressure. In this pressure range, the dissolution of the solute was enthalpy driven. However, the deltaH became positive at pressures higher than 9.5 MPa, and the dissolution was entropy driven. Monte Carlo simulation was performed to analyze the local structural environment of the solvated naphthalene molecules in supercritical CO2 under the experimental conditions for the calorimetric measurements. By combining the enthalpy data and the simulation results, it can be deduced that the energy level of CO2 in the high compressible region is higher than that at higher pressures, which results in the large negative enthalpy of solution and the larger degree of solvent-solute clustering in the high compressible region.

  4. Glucose recovery from aqueous solutions by adsorption in metal–organic framework MIL-101: a molecular simulation study

    Science.gov (United States)

    Gupta, Krishna M.; Zhang, Kang; Jiang, Jianwen

    2015-01-01

    A molecular simulation study is reported on glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101. The F atom of MIL-101 is identified to be the most favorable adsorption site. Among three MIL-101-X (X = H, NH2 or CH3), the parent MIL-101 exhibits the highest adsorption capacity and recovery efficacy. Upon functionalization by -NH2 or -CH3 group, the steric hindrance in MIL-101 increases; consequently, the interactions between glucose and framework become less attractive, thus reducing the capacity and mobility of glucose. The presence of ionic liquid, 1-ethyl-3-methyl-imidazolium acetate, as an impurity reduces the strength of hydrogen-bonding between glucose and MIL-101, and leads to lower capacity and mobility. Upon adding anti-solvent (ethanol or acetone), a similar adverse effect is observed. The simulation study provides useful structural and dynamic properties of glucose in MIL-101, and it suggests that MIL-101 might be a potential candidate for glucose recovery. PMID:26242874

  5. Structure and dynamics of solutions

    CERN Document Server

    Ohtaki, H

    2013-01-01

    Recent advances in the study of structural and dynamic properties of solutions have provided a molecular picture of solute-solvent interactions. Although the study of thermodynamic as well as electronic properties of solutions have played a role in the development of research on the rate and mechanism of chemical reactions, such macroscopic and microscopic properties are insufficient for a deeper understanding of fast chemical and biological reactions. In order to fill the gap between the two extremes, it is necessary to know how molecules are arranged in solution and how they change their pos

  6. A simulation to study the feasibility of improving the temporal resolution of LAGEOS geodynamic solutions by using a sequential process noise filter

    Science.gov (United States)

    Hartman, Brian Davis

    1995-01-01

    A key drawback to estimating geodetic and geodynamic parameters over time based on satellite laser ranging (SLR) observations is the inability to accurately model all the forces acting on the satellite. Errors associated with the observations and the measurement model can detract from the estimates as well. These 'model errors' corrupt the solutions obtained from the satellite orbit determination process. Dynamical models for satellite motion utilize known geophysical parameters to mathematically detail the forces acting on the satellite. However, these parameters, while estimated as constants, vary over time. These temporal variations must be accounted for in some fashion to maintain meaningful solutions. The primary goal of this study is to analyze the feasibility of using a sequential process noise filter for estimating geodynamic parameters over time from the Laser Geodynamics Satellite (LAGEOS) SLR data. This evaluation is achieved by first simulating a sequence of realistic LAGEOS laser ranging observations. These observations are generated using models with known temporal variations in several geodynamic parameters (along track drag and the J(sub 2), J(sub 3), J(sub 4), and J(sub 5) geopotential coefficients). A standard (non-stochastic) filter and a stochastic process noise filter are then utilized to estimate the model parameters from the simulated observations. The standard non-stochastic filter estimates these parameters as constants over consecutive fixed time intervals. Thus, the resulting solutions contain constant estimates of parameters that vary in time which limits the temporal resolution and accuracy of the solution. The stochastic process noise filter estimates these parameters as correlated process noise variables. As a result, the stochastic process noise filter has the potential to estimate the temporal variations more accurately since the constraint of estimating the parameters as constants is eliminated. A comparison of the temporal

  7. Issues and Solutions of International Understanding Education in China

    Science.gov (United States)

    Qin, Li

    2013-01-01

    School in China has actively implemented International Understanding Education to foster a cosmopolitan perspective. The educational principle is to respect people of various socio-cultural backgrounds through comparing China's culture with that of other countries. However, my survey revealed that such education in practice is limited to…

  8. Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61-Butyl Acid Methyl Ester (PCBM)

    KAUST Repository

    Tummala, Naga Rajesh

    2015-11-24

    High-boiling-point solvent additives, employed during the solution processing of active-layer formulations, impact the efficiency of bulk hetero-junction (BHJ) organic solar cells by influencing the morphological / topological features of the multicomponent thin film. Here, we aim at a better understanding of how these additives change the aggregation landscape in the casting solution prior to film deposition via a multi-scale computational study of the aggregation phenomena of phenyl-C61-butyric-acid methyl ester (PCBM) in various solutions. The energetic landscape of PCBM-solvent / solvent-additive intermolecular interactions is evaluated at the electronic-structure level through symmetry-adapted perturbation theory to determine the nature and strength of non-covalent forces important to aggregation. Molecular dynamics simulations highlight how the choice of solvent and solvent additives control the formation of molecular aggregates. Our results indicate that high-boiling-point solvent additives change the effective interactions among the PCBM and casting-solvent molecules and alter the equilibrium PCBM aggregate sizes in solution.

  9. Design and implementation progress of multi-purpose simulator for nuclear research reactor using LabVIEW

    International Nuclear Information System (INIS)

    Arafa, Amany Abdel Aziz; Saleh, Hassan Ibrahim; Ashoub, Nagieb

    2015-01-01

    This paper illustrates the neutronic and thermal hydraulic models that were implemented in the nuclear research reactor simulator based on LabVIEW. It also describes the system and transient analysis of the simulator that takes into consideration the temperature effects and poisoning. This simulator is designed to be a multi-purpose in which the operator could understand the effects of the input parameters on the reactor. A designer can study different solutions for virtual reactor accident scenarios. The main features of the simulator are the flexibility to design and maintain the interface and the ability to redesign and remodel the reactor core engine. The developed reactor simulator permits to acquire hands-on the experience of the physics and technology of nuclear reactors including reactivity control, thermodynamics, technology design and safety system design. This simulator can be easily customizable and upgradable and new opportunities for collaboration between academic groups could be conducted.

  10. Design and implementation progress of multi-purpose simulator for nuclear research reactor using LabVIEW

    Energy Technology Data Exchange (ETDEWEB)

    Arafa, Amany Abdel Aziz; Saleh, Hassan Ibrahim [Atomic Energy Authority, Cairo (Egypt). Radiation Engineering Dept.; Ashoub, Nagieb [Atomic Energy Authority, Cairo (Egypt). Nuclear Research Center

    2015-11-15

    This paper illustrates the neutronic and thermal hydraulic models that were implemented in the nuclear research reactor simulator based on LabVIEW. It also describes the system and transient analysis of the simulator that takes into consideration the temperature effects and poisoning. This simulator is designed to be a multi-purpose in which the operator could understand the effects of the input parameters on the reactor. A designer can study different solutions for virtual reactor accident scenarios. The main features of the simulator are the flexibility to design and maintain the interface and the ability to redesign and remodel the reactor core engine. The developed reactor simulator permits to acquire hands-on the experience of the physics and technology of nuclear reactors including reactivity control, thermodynamics, technology design and safety system design. This simulator can be easily customizable and upgradable and new opportunities for collaboration between academic groups could be conducted.

  11. The use of a virtual reality simulator to explore and understand the impact of Linac mis-calibrations

    Science.gov (United States)

    Beavis, Andrew W.; Ward, James W.

    2014-03-01

    Purpose: In recent years there has been interest in using Computer Simulation within Medical training. The VERT (Virtual Environment for Radiotherapy Training) system is a Flight Simulator for Radiation Oncology professionals, wherein fundamental concepts, techniques and problematic scenarios can be safely investigated. Methods: The system provides detailed simulations of several Linacs and the ability to display DICOM treatment plans. Patients can be mis-positioned with 'set-up errors' which can be explored visually, dosimetrically and using IGRT. Similarly, a variety of Linac calibration and configuration parameters can be altered manually or randomly via controlled errors in the simulated 3D Linac and its component parts. The implication of these can be investigated by following through a treatment scenario or using QC devices available within a Physics software module. Results: One resultant exercise is a systematic mis-calibration of 'lateral laser height' by 2mm. The offset in patient alignment is easily identified using IGRT and once corrected by reference to the 'in-room monitor'. The dosimetric implication is demonstrated to be 0.4% by setting a dosimetry phantom by the lasers (and ignoring TSD information). Finally, the need for recalibration can be shown by the Laser Alignment Phantom or by reference to the front pointer. Conclusions: The VERT system provides a realistic environment for training and enhancing understanding of radiotherapy concepts and techniques. Linac error conditions can be explored in this context and valuable experience gained in a controlled manner in a compressed period of time.

  12. Solute-solvent cavity and bridge functions. I. Varying size of the solute

    International Nuclear Information System (INIS)

    Vyalov, I.; Chuev, G.; Georgi, N.

    2014-01-01

    In this work we present the results of the extensive molecular simulations of solute-solvent cavity and bridge functions. The mixtures of Lennard-Jones solvent with Lennard-Jones solute at infinite dilution are considered for different solute-solvent size ratios—up to 4:1. The Percus-Yevick and hypernetted chain closures deviate substantially from simulation results in the investigated temperature and density ranges. We also find that the behavior of the indirect and cavity correlation functions is non-monotonous within the hard-core region, but the latter can be successfully approximated by mean-field theory if the solute-solvent interaction energy is divided into repulsive and attractive contribution, according to Weeks-Chandler-Andersen theory. Furthermore, in spite of the non-monotonous behavior of logarithm of the cavity function and the indirect correlation function, their difference, i.e., the bridge function remains constant within the hard-core region. Such behavior of the bridge and indirect correlation functions at small distances and for small values of indirect correlation function is well known from the Duh-Haymet plots, where the non-unique relationship results in loops of the bridge function vs. indirect correlation function graphs. We show that the same pathological behavior appears also when distance is small and indirect correlation function is large. We further show that the unique functional behavior of the bridge function can be established when bridge is represented as a function of the renormalized, repulsive indirect correlation function

  13. Influence of Dy in solid solution on the degradation behavior of binary Mg-Dy alloys in cell culture medium.

    Science.gov (United States)

    Yang, Lei; Ma, Liangong; Huang, Yuanding; Feyerabend, Frank; Blawert, Carsten; Höche, Daniel; Willumeit-Römer, Regine; Zhang, Erlin; Kainer, Karl Ulrich; Hort, Norbert

    2017-06-01

    Rare earth element Dy is one of the promising alloying elements for magnesium alloy as biodegradable implants. To understand the effect of Dy in solid solution on the degradation of Mg-Dy alloys in simulated physiological conditions, the present work studied the microstructure and degradation behavior of Mg-Dy alloys in cell culture medium. It is found the corrosion resistance enhances with the increase of Dy content in solid solution in Mg. This can be attributed to the formation of a relatively more corrosion resistant Dy-enriched film which decreases the anodic dissolution of Mg. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Open Source AV solution supporting In Situ Simulation

    DEFF Research Database (Denmark)

    Krogh, Kristian; Pociunas, Gintas; Dahl, Mads Ronald

    the software to meet our expectations for a portable AV system for VAD. The system would make use of “off the shelf” hardware components which are widely available and easily replaced or expanded. The developed AV software and coding is contracted to be available as Copyleft Open Source to ensure low cost...... a stable AV software that has be developed and implemented for an in situ simulation initiative. This version (1.3) is the first on released as Open Source (Copyleft) software (see QR tag). We have found that it is possible to deliver multi-camera video assisted debriefing in a mobile, in situ simulation...... environment using an AV system constructed from “off the shelf” components and Open Source software....

  15. Understanding SO2 Capture by Ionic Liquids.

    Science.gov (United States)

    Mondal, Anirban; Balasubramanian, Sundaram

    2016-05-19

    Ionic liquids have generated interest for efficient SO2 absorption due to their low vapor pressure and versatility. In this work, a systematic investigation of the structure, thermodynamics, and dynamics of SO2 absorption by ionic liquids has been carried out through quantum chemical calculations and molecular dynamics (MD) simulations. MP2 level calculations of several ion pairs complexed with SO2 reveal its preferential interaction with the anion. Results of condensed phase MD simulations of SO2-IL mixtures manifested the essential role of both cations and anions in the solvation of SO2, where the solute is surrounded by the "cage" formed by the cations (primarily its alkyl tail) through dispersion interactions. These structural effects of gas absorption are substantiated by calculated Gibbs free energy of solvation; the dissolution is demonstrated to be enthalpy driven. The entropic loss of SO2 absorption in ionic liquids with a larger anion such as [NTf2](-) has been quantified and has been attributed to the conformational restriction of the anion imposed by its interaction with SO2. SO2 loading IL decreases its shear viscosity and enhances the electrical conductivity. This systematic study provides a molecular level understanding which can aid the design of task-specific ILs as electrolytes for efficient SO2 absorption.

  16. Modeling and simulation challenges pursued by the Consortium for Advanced Simulation of Light Water Reactors (CASL)

    Science.gov (United States)

    Turinsky, Paul J.; Kothe, Douglas B.

    2016-05-01

    The Consortium for the Advanced Simulation of Light Water Reactors (CASL), the first Energy Innovation Hub of the Department of Energy, was established in 2010 with the goal of providing modeling and simulation (M&S) capabilities that support and accelerate the improvement of nuclear energy's economic competitiveness and the reduction of spent nuclear fuel volume per unit energy, and all while assuring nuclear safety. To accomplish this requires advances in M&S capabilities in radiation transport, thermal-hydraulics, fuel performance and corrosion chemistry. To focus CASL's R&D, industry challenge problems have been defined, which equate with long standing issues of the nuclear power industry that M&S can assist in addressing. To date CASL has developed a multi-physics ;core simulator; based upon pin-resolved radiation transport and subchannel (within fuel assembly) thermal-hydraulics, capitalizing on the capabilities of high performance computing. CASL's fuel performance M&S capability can also be optionally integrated into the core simulator, yielding a coupled multi-physics capability with untapped predictive potential. Material models have been developed to enhance predictive capabilities of fuel clad creep and growth, along with deeper understanding of zirconium alloy clad oxidation and hydrogen pickup. Understanding of corrosion chemistry (e.g., CRUD formation) has evolved at all scales: micro, meso and macro. CFD R&D has focused on improvement in closure models for subcooled boiling and bubbly flow, and the formulation of robust numerical solution algorithms. For multiphysics integration, several iterative acceleration methods have been assessed, illuminating areas where further research is needed. Finally, uncertainty quantification and data assimilation techniques, based upon sampling approaches, have been made more feasible for practicing nuclear engineers via R&D on dimensional reduction and biased sampling. Industry adoption of CASL's evolving M

  17. Analytical solutions and particle simulations of cross-field plasma sheaths

    International Nuclear Information System (INIS)

    Gerver, M.J.; Parker, S.E.; Theilhaber, K.

    1989-01-01

    Particles simulations have been made of an infinite plasma slab, bounded by absorbing conducting walls, with a magnetic field parallel to the walls. The simulations have been either 1-D, or 2-D, with the magnetic field normal to the simulation plane. Initially, the plasma has a uniform density between the walls, and there is a uniform source of ions and electrons to replace particles lost to the walls. In the 1-D case, there is no diffusion of the particle guiding centers, and the plasma remains uniform in density and potential over most of the slab, with sheaths about a Debye length wide where the potential rises to the wall potential. In the 2-D case, the density profile becomes parabolic, going almost to zero at the walls, and there is a quasineutral presheath in the bulk of the plasma, in addition to sheaths near the walls. Analytic expressions are found for the density and potential profiles in both cases, including, in the 2-D case, the magnetic presheath due to finite ion Larmor radius, and the effects of the guiding center diffusion rate being either much less than or much grater than the energy diffusion rate. These analytic expressions are shown to agree with the simulations. A 1-D simulation with Monte Carlo guiding center diffusion included gives results that are good agreement with the much more expensive 2-D simulation. 17 refs., 10 figs

  18. Focused particle beam nano-machining: the next evolution step towards simulation aided process prediction

    International Nuclear Information System (INIS)

    Plank, Harald

    2015-01-01

    During the last decade, focused ion beam processing has been developed from traditionally used Ga + liquid ion sources towards higher resolution gas field ion sources (He + and Ne + ). Process simulations not only improve the fundamental understanding of the relevant ion–matter interactions, but also enable a certain predictive power to accelerate advances. The historic ‘gold’ standard in ion–solid simulations is the SRIM/TRIM Monte Carlo package released by Ziegler, Ziegler and Biersack 2010 Nucl. Instrum. Methods B 268 1818–23. While SRIM/TRIM is very useful for a myriad of applications, it is not applicable for the understanding of the nanoscale evolution associated with ion beam nano-machining as the substrate does not evolve with the sputtering process. As a solution for this problem, a new, adapted simulation code is briefly overviewed and finally addresses these contributions. By that, experimentally observed Ne + beam sputter profiles can be explained from a fundamental point of view. Due to their very good agreement, these simulations contain the potential for computer aided optimization towards predictable sputter processes for different nanotechnology applications. With these benefits in mind, the discussed simulation approach represents an enormous step towards a computer based master tool for adaptable ion beam applications in the context of industrial applications. (viewpoint)

  19. Enhanced safeguards via solution monitoring

    International Nuclear Information System (INIS)

    Burr, T.; Wangen, L.

    1996-09-01

    Solution monitoring is defined as the essentially continuous monitoring of solution level, density, and temperature in all tanks in the process that contain, or could contain, safeguards-significant quantities of nuclear material. This report describes some of the enhancements that solution monitoring could make to international safeguards. The focus is on the quantifiable benefits of solution monitoring, but qualitatively, solution monitoring can be viewed as a form of surveillance. Quantitatively, solution monitoring can in some cases improve diversion detection probability. For example, the authors show that under certain assumptions, solution monitoring can be used to reduce the standard deviation of the annual material balance, σ MB , from approximately 17 kg to approximately 4 kg. Such reduction in σ MB will not always be possible, as they discuss. However, in all cases, solution monitoring would provide assurance that the measurement error models are adequate so that one has confidence in his estimate of σ MB . Some of the results in this report were generated using data that were simulated with prototype solution monitoring software that they are developing. An accompanying document describes that software

  20. Acquisition and Analysis of Data from High Concentration Solutions

    KAUST Repository

    Besong, Tabot M.D.

    2016-05-13

    The problems associated with ultracentrifugal analysis of macromolecular solutions at high (>10 mg/ml) are reviewed. Especially for the case of solutes which are non-monodisperse, meaningful results are not readily achievable using sedimentation velocity approaches. It is shown however by both simulation and analysis of practical data that using a modified form of an algorithm (INVEQ) published in other contexts, sedimentation equilibrium (SE) profiles can be analysed successfully, enabling topics such as oligomer presence or formation to be defined.To achieve this, it is necessary to employ an approach in which the solution density, which in an SE profile is radius-dependent, is taken into consideration. Simulation suggests that any reasonable level of solute concentration can be analysed.

  1. Acquisition and Analysis of Data from High Concentration Solutions

    KAUST Repository

    Besong, Tabot M.D.; Rowe, Arthur J.

    2016-01-01

    The problems associated with ultracentrifugal analysis of macromolecular solutions at high (>10 mg/ml) are reviewed. Especially for the case of solutes which are non-monodisperse, meaningful results are not readily achievable using sedimentation velocity approaches. It is shown however by both simulation and analysis of practical data that using a modified form of an algorithm (INVEQ) published in other contexts, sedimentation equilibrium (SE) profiles can be analysed successfully, enabling topics such as oligomer presence or formation to be defined.To achieve this, it is necessary to employ an approach in which the solution density, which in an SE profile is radius-dependent, is taken into consideration. Simulation suggests that any reasonable level of solute concentration can be analysed.

  2. Reexamining ultrafiltration and solute transport in groundwater

    Science.gov (United States)

    Neuzil, C. E.; Person, Mark

    2017-06-01

    Geologic ultrafiltration—slowing of solutes with respect to flowing groundwater—poses a conundrum: it is consistently observed experimentally in clay-rich lithologies, but has been difficult to identify in subsurface data. Resolving this could be important for clarifying clay and shale transport properties at large scales as well as interpreting solute and isotope patterns for applications ranging from nuclear waste repository siting to understanding fluid transport in tectonically active environments. Simulations of one-dimensional NaCl transport across ultrafiltering clay membrane strata constrained by emerging data on geologic membrane properties showed different ultrafiltration effects than have often been envisioned. In relatively high-permeability advection-dominated regimes, salinity increases occurred mostly within membrane units while their effluent salinity initially fell and then rose to match solute delivery. In relatively low-permeability diffusion-dominated regimes, salinity peaked at the membrane upstream boundary and effluent salinity remained low. In both scenarios, however, only modest salinity changes (up to ˜3 g L-1) occurred because of self-limiting tendencies; membrane efficiency declines as salinity rises, and although sediment compaction increases efficiency, it is also decreases permeability and allows diffusive transport to dominate. It appears difficult for ultrafiltration to generate brines as speculated, but widespread and less extreme ultrafiltration effects in the subsurface could be unrecognized. Conditions needed for ultrafiltration are present in settings that include topographically-driven flow systems, confined aquifer systems subjected to injection or withdrawal, compacting basins, and accretionary complexes.

  3. Monte-Carlo Simulation of γ-ray and Fast Neutron Radiolysis of Liquid Water and 0.4 M H2SO4 Solutions at Temperatures up to 325 oC

    International Nuclear Information System (INIS)

    Sunaryo, G.R.; Jintana, M.; Gerin, J.P.J.

    2011-01-01

    Monte-Carlo simulations were used to study the radiolysis of liquid water at 25-325 o C when subjected to low linear energy transfer (LET) of 60 Co γ-ray radiation and fast neutrons of 2 and 0.8 MeV. The energy deposited in the early stage of 60 Co γ--ray irradiation was approximated by considering short segments (∼150 μm) of 300 MeV proton tracks, corresponding to an average LET of ∼0.3 keV/μm. In case of 2 MeV fast neutrons, the energy deposited was considered by using short segments (∼5 μm) of energy at 1.264, 0.465, 0.171, 0.063 and 0.24 MeV. 0.8 MeV fast neutrons were approximated by 0.505, 0.186, 0.069 and 0.025 MeV protons. The effect of 0.4 M H 2 SO 4 solution on radiolysis was also studied by this method for both 60 Co γ-rays and 0.8 MeV fast neutrons. The simulated results at the time of 10 -7 s after irradiation were obtained and compared with the available experimental results published by other researchers to be in excellent agreement with them over the entire temperature ranges and radiation sources studied. Except for g(H 2 ) that increase with temperature rises, the general behaviors of higher radical products and lower molecular products at higher temperatures were obtained. The LET effect is also validated by this study, showing that the increase in LET would yield higher molecular and lower radical products. Studies on 0.4 M H 2 SO 4 solutions also show good agreement between the computed and experimental data for γ-ray irradiation: the presence of 0.4 M H + , except for g(H 2 ) that gives lower value at 25 o C and higher value at 325 o C, gives the higher values for radicals and g(H 2 O 2 ) at 25 o C and lower values at 325 o C, compared with that for neutral water. The computed data show good agreement with the experimental data for 0.4 M H 2 SO 4 solutions induced by 0.8 MeV fast neutrons, except for g(H 2 ) and g(H · ) that gives good agreement up to 50 o C, then the opposite tendencies with the further temperature rises

  4. Thick brane solutions

    International Nuclear Information System (INIS)

    Dzhunushaliev, Vladimir; Minamitsuji, Masato; Folomeev, Vladimir

    2010-01-01

    This paper gives a comprehensive review on thick brane solutions and related topics. Such models have attracted much attention from many aspects since the birth of the brane world scenario. In many works, it has been usually assumed that a brane is an infinitely thin object; however, in more general situations, one can no longer assume this. It is also widely considered that more fundamental theories such as string theory would have a minimal length scale. Many multidimensional field theories coupled to gravitation have exact solutions of gravitating topological defects, which can represent our brane world. The inclusion of brane thickness can realize a variety of possible brane world models. Given our understanding, the known solutions can be classified into topologically non-trivial solutions and trivial ones. The former class contains solutions of a single scalar (domain walls), multi-scalar, gauge-Higgs (vortices), Weyl gravity and so on. As an example of the latter class, we consider solutions of two interacting scalar fields. Approaches to obtain cosmological equations in the thick brane world are reviewed. Solutions with spatially extended branes (S-branes) and those with an extra time-like direction are also discussed.

  5. Strategy and gaps for modeling, simulation, and control of hybrid systems

    Energy Technology Data Exchange (ETDEWEB)

    Rabiti, Cristian [Idaho National Lab. (INL), Idaho Falls, ID (United States); Garcia, Humberto E. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Hovsapian, Rob [Idaho National Lab. (INL), Idaho Falls, ID (United States); Kinoshita, Robert [Idaho National Lab. (INL), Idaho Falls, ID (United States); Mesina, George L. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Bragg-Sitton, Shannon M. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Boardman, Richard D. [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2015-04-01

    The purpose of this report is to establish a strategy for modeling and simulation of candidate hybrid energy systems. Modeling and simulation is necessary to design, evaluate, and optimize the system technical and economic performance. Accordingly, this report first establishes the simulation requirements to analysis candidate hybrid systems. Simulation fidelity levels are established based on the temporal scale, real and synthetic data availability or needs, solution accuracy, and output parameters needed to evaluate case-specific figures of merit. Accordingly, the associated computational and co-simulation resources needed are established; including physical models when needed, code assembly and integrated solutions platforms, mathematical solvers, and data processing. This report first attempts to describe the figures of merit, systems requirements, and constraints that are necessary and sufficient to characterize the grid and hybrid systems behavior and market interactions. Loss of Load Probability (LOLP) and effective cost of Effective Cost of Energy (ECE), as opposed to the standard Levelized Cost of Electricty (LCOE), are introduced as technical and economical indices for integrated energy system evaluations. Financial assessment methods are subsequently introduced for evaluation of non-traditional, hybrid energy systems. Algorithms for coupled and iterative evaluation of the technical and economic performance are subsequently discussed. This report further defines modeling objectives, computational tools, solution approaches, and real-time data collection and processing (in some cases using real test units) that will be required to model, co-simulate, and optimize; (a) an energy system components (e.g., power generation unit, chemical process, electricity management unit), (b) system domains (e.g., thermal, electrical or chemical energy generation, conversion, and transport), and (c) systems control modules. Co-simulation of complex, tightly coupled

  6. Numerical simulation of flow and mass transfer for large KDP crystal growth via solution-jet method

    Science.gov (United States)

    Yin, Huawei; Li, Mingwei; Hu, Zhitao; Zhou, Chuan; Li, Zhiwei

    2018-06-01

    A novel technique of growing large crystals of potassium dihydrogen phosphate (KDP) named solution-jet method is proposed. The aim is to increase supersaturation on the pyramidal face, especially for crystal surface regions close to the rotation axis. The fluid flow and surface supersaturation distribution of crystals grown under different conditions were computed using the finite-volume method. Results indicate that the time-averaged supersaturation of the pyramidal face in the proposed method significantly increases and the supersaturation difference from the crystal center to edge clearly decreases compared with the rotating-crystal method. With increased jet velocity, supersaturation on the pyramidal face steadily increases. Rotation rate considerably affects the magnitude and distribution of the prismatic surface supersaturation. With increased crystal size, the mean value of surface supersaturation averaged over the pyramid gradually decreases; conversely, standard deviation increases, which is detrimental to crystal growth. Moreover, the significant roles played by natural and forced convection in the process of mass transport are discussed. Results show that further increased jet velocity to 0.6 m/s renders negligible the effects of natural convection around the pyramid. The simulation for step propagation indicates that solution-jet method can promote a steady step migration and enhance surface morphology stability, which can improve the crystal quality.

  7. Theory and Simulation of Multicomponent Osmotic Systems.

    Science.gov (United States)

    Karunaweera, Sadish; Gee, Moon Bae; Weerasinghe, Samantha; Smith, Paul E

    2012-05-28

    Most cellular processes occur in systems containing a variety of components many of which are open to material exchange. However, computer simulations of biological systems are almost exclusively performed in systems closed to material exchange. In principle, the behavior of biomolecules in open and closed systems will be different. Here, we provide a rigorous framework for the analysis of experimental and simulation data concerning open and closed multicomponent systems using the Kirkwood-Buff (KB) theory of solutions. The results are illustrated using computer simulations for various concentrations of the solutes Gly, Gly(2) and Gly(3) in both open and closed systems, and in the absence or presence of NaCl as a cosolvent. In addition, KB theory is used to help rationalize the aggregation properties of the solutes. Here one observes that the picture of solute association described by the KB integrals, which are directly related to the solution thermodynamics, and that provided by more physical clustering approaches are different. It is argued that the combination of KB theory and simulation data provides a simple and powerful tool for the analysis of complex multicomponent open and closed systems.

  8. Planning intensive care unit design using computer simulation modeling: optimizing integration of clinical, operational, and architectural requirements.

    Science.gov (United States)

    OʼHara, Susan

    2014-01-01

    Nurses have increasingly been regarded as critical members of the planning team as architects recognize their knowledge and value. But the nurses' role as knowledge experts can be expanded to leading efforts to integrate the clinical, operational, and architectural expertise through simulation modeling. Simulation modeling allows for the optimal merge of multifactorial data to understand the current state of the intensive care unit and predict future states. Nurses can champion the simulation modeling process and reap the benefits of a cost-effective way to test new designs, processes, staffing models, and future programming trends prior to implementation. Simulation modeling is an evidence-based planning approach, a standard, for integrating the sciences with real client data, to offer solutions for improving patient care.

  9. Ions in solution basic principles of chemical interactions

    CERN Document Server

    Burgess, J

    1999-01-01

    This outline of the principles and chemical interactions in inorganic solution chemistry delivers a course module in an area of considerable complexity. Problems with solutions and tutorial hints to test comprehension have been added as a feature to check readers' understanding and assist self-study. Exercises and projects are also provided to help readers deepen and extend their knowledge and understanding. Inorganic solution chemistry is treated thoroughly Emphasis is placed upon NMR, UV-VIS, IR Raman spectroscopy, X-ray diffraction, and such topics as acid-base behaviour, stability constants and kinetics.

  10. Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO2

    International Nuclear Information System (INIS)

    Ho, Tuan Anh; Ilgen, Anastasia

    2017-01-01

    Using molecular dynamics simulation, we studied the density fluctuations and cavity formation probabilities in aqueous solutions and their effect on the hydration of CO 2 . With increasing salt concentration, we report an increased probability of observing a larger than the average number of species in the probe volume. Our energetic analyses indicate that the van der Waals and electrostatic interactions between CO 2 and aqueous solutions become more favorable with increasing salt concentration, favoring the solubility of CO 2 (salting in). However, due to the decreasing number of cavities forming when salt concentration is increased, the solubility of CO 2 decreases. The formation of cavities was found to be the primary control on the dissolution of gas, and is responsible for the observed CO 2 salting-out effect. Finally, our results provide the fundamental understanding of the density fluctuation in aqueous solutions and the molecular origin of the salting-out effect for real gas.

  11. Understanding Barriers and Solutions Affecting Preschool Attendance in Low-Income Families

    Science.gov (United States)

    Susman-Stillman, Amy; Englund, Michelle M.; Storm, Karen J.; Bailey, Ann E.

    2018-01-01

    Preschool attendance problems negatively impact children's school readiness skills and future school attendance. Parents are critical to preschoolers' attendance. This study explored parental barriers and solutions to preschool attendance in low-income families. School-district administrative data from a racially/ethnically diverse sample of…

  12. Understanding the gastrointestinal tract of the elderly to develop dietary solutions that prevent malnutrition

    Science.gov (United States)

    Rémond, Didier; Shahar, Danit R.; Gille, Doreen; Pinto, Paula; Kachal, Josefa; Peyron, Marie-Agnès; Dos Santos, Claudia Nunes; Walther, Barbara; Bordoni, Alessandra; Dupont, Didier; Tomás-Cobos, Lidia; Vergères, Guy

    2015-01-01

    Although the prevalence of malnutrition in the old age is increasing worldwide a synthetic understanding of the impact of aging on the intake, digestion, and absorption of nutrients is still lacking. This review article aims at filling the gap in knowledge between the functional decline of the aging gastrointestinal tract (GIT) and the consequences of malnutrition on the health status of elderly. Changes in the aging GIT include the mechanical disintegration of food, gastrointestinal motor function, food transit, chemical food digestion, and functionality of the intestinal wall. These alterations progressively decrease the ability of the GIT to provide the aging organism with adequate levels of nutrients, what contributes to the development of malnutrition. Malnutrition, in turn, increases the risks for the development of a range of pathologies associated with most organ systems, in particular the nervous-, muscoskeletal-, cardiovascular-, immune-, and skin systems. In addition to psychological, economics, and societal factors, dietary solutions preventing malnutrition should thus propose dietary guidelines and food products that integrate knowledge on the functionality of the aging GIT and the nutritional status of the elderly. Achieving this goal will request the identification, validation, and correlative analysis of biomarkers of food intake, nutrient bioavailability, and malnutrition. PMID:26091351

  13. Simulation of unsaturated flow and solute transport at the Las Cruces trench site using the PORFLO-3 computer code

    International Nuclear Information System (INIS)

    Rockhold, M.L.; Wurstner, S.K.

    1991-03-01

    The objective of this work was to test the ability of the PORFLO-3 computer code to simulate water infiltration and solute transport in dry soils. Data from a field-scale unsaturated zone flow and transport experiment, conducted near Las Cruces, New Mexico, were used for model validation. A spatial moment analysis was used to provide a quantitative basis for comparing the mean simulated and observed flow behavior. The scope of this work was limited to two-dimensional simulations of the second experiment at the Las Cruces trench site. Three simulation cases are presented. The first case represents a uniform soil profile, with homogeneous, isotropic hydraulic and transport properties. The second and third cases represent single stochastic realizations of randomly heterogeneous hydraulic conductivity fields, generated from the cumulative probability distribution of the measured data. Two-dimensional simulations produced water content changes that matched the observed data reasonably well. Models that explicitly incorporated heterogeneous hydraulic conductivity fields reproduced the characteristics of the observed data somewhat better than a uniform, homogeneous model. Improved predictions of water content changes at specific spatial locations were obtained by adjusting the soil hydraulic properties. The results of this study should only be considered a qualitative validation of the PORFLO-3 code. However, the results of this study demonstrate the importance of site-specific data for model calibration. Applications of the code for waste management and remediation activities will require site-specific data for model calibration before defensible predictions of unsaturated flow and containment transport can be made. 23 refs., 16 figs., 3 tabs

  14. Open Source AV solution supporting In Situ Simulation and Clinical education

    DEFF Research Database (Denmark)

    Simonsen, Eivind Ortind; Pociunas, Gintas; Dahl, Mads Ronald

    2015-01-01

    In situ simulation is simulation done in the actual clinical environment exceeding the simulation immersion compared to that of the embedded simulation centers and facilitating an increased realistic learning experience. Doing this without compromising (all) the educational principals used....... • Rapid or instant playback capability. • Lightweight and compact design. • Non-cabled AV recording. • Simple, reliable set up and operation. Summary of work Commercial products did not meet our requirements why a programmer was hired to design and program the software to meet our expectations...

  15. A model of fluid and solute exchange in the human: validation and implications.

    Science.gov (United States)

    Bert, J L; Gyenge, C C; Bowen, B D; Reed, R K; Lund, T

    2000-11-01

    In order to understand better the complex, dynamic behaviour of the redistribution and exchange of fluid and solutes administered to normal individuals or to those with acute hypovolemia, mathematical models are used in addition to direct experimental investigation. Initial validation of a model developed by our group involved data from animal experiments (Gyenge, C.C., Bowen, B.D., Reed, R.K. & Bert, J.L. 1999b. Am J Physiol 277 (Heart Circ Physiol 46), H1228-H1240). For a first validation involving humans, we compare the results of simulations with a wide range of different types of data from two experimental studies. These studies involved administration of normal saline or hypertonic saline with Dextran to both normal and 10% haemorrhaged subjects. We compared simulations with data including the dynamic changes in plasma and interstitial fluid volumes VPL and VIT respectively, plasma and interstitial colloid osmotic pressures PiPL and PiIT respectively, haematocrit (Hct), plasma solute concentrations and transcapillary flow rates. The model predictions were overall in very good agreement with the wide range of experimental results considered. Based on the conditions investigated, the model was also validated for humans. We used the model both to investigate mechanisms associated with the redistribution and transport of fluid and solutes administered following a mild haemorrhage and to speculate on the relationship between the timing and amount of fluid infusions and subsequent blood volume expansion.

  16. Exploring a multi-scale method for molecular simulation in continuum solvent model: Explicit simulation of continuum solvent as an incompressible fluid.

    Science.gov (United States)

    Xiao, Li; Luo, Ray

    2017-12-07

    We explored a multi-scale algorithm for the Poisson-Boltzmann continuum solvent model for more robust simulations of biomolecules. In this method, the continuum solvent/solute interface is explicitly simulated with a numerical fluid dynamics procedure, which is tightly coupled to the solute molecular dynamics simulation. There are multiple benefits to adopt such a strategy as presented below. At this stage of the development, only nonelectrostatic interactions, i.e., van der Waals and hydrophobic interactions, are included in the algorithm to assess the quality of the solvent-solute interface generated by the new method. Nevertheless, numerical challenges exist in accurately interpolating the highly nonlinear van der Waals term when solving the finite-difference fluid dynamics equations. We were able to bypass the challenge rigorously by merging the van der Waals potential and pressure together when solving the fluid dynamics equations and by considering its contribution in the free-boundary condition analytically. The multi-scale simulation method was first validated by reproducing the solute-solvent interface of a single atom with analytical solution. Next, we performed the relaxation simulation of a restrained symmetrical monomer and observed a symmetrical solvent interface at equilibrium with detailed surface features resembling those found on the solvent excluded surface. Four typical small molecular complexes were then tested, both volume and force balancing analyses showing that these simple complexes can reach equilibrium within the simulation time window. Finally, we studied the quality of the multi-scale solute-solvent interfaces for the four tested dimer complexes and found that they agree well with the boundaries as sampled in the explicit water simulations.

  17. A general solution strategy of modified power method for higher mode solutions

    International Nuclear Information System (INIS)

    Zhang, Peng; Lee, Hyunsuk; Lee, Deokjung

    2016-01-01

    A general solution strategy of the modified power iteration method for calculating higher eigenmodes has been developed and applied in continuous energy Monte Carlo simulation. The new approach adopts four features: 1) the eigen decomposition of transfer matrix, 2) weight cancellation for higher modes, 3) population control with higher mode weights, and 4) stabilization technique of statistical fluctuations using multi-cycle accumulations. The numerical tests of neutron transport eigenvalue problems successfully demonstrate that the new strategy can significantly accelerate the fission source convergence with stable convergence behavior while obtaining multiple higher eigenmodes at the same time. The advantages of the new strategy can be summarized as 1) the replacement of the cumbersome solution step of high order polynomial equations required by Booth's original method with the simple matrix eigen decomposition, 2) faster fission source convergence in inactive cycles, 3) more stable behaviors in both inactive and active cycles, and 4) smaller variances in active cycles. Advantages 3 and 4 can be attributed to the lower sensitivity of the new strategy to statistical fluctuations due to the multi-cycle accumulations. The application of the modified power method to continuous energy Monte Carlo simulation and the higher eigenmodes up to 4th order are reported for the first time in this paper. -- Graphical abstract: -- Highlights: •Modified power method is applied to continuous energy Monte Carlo simulation. •Transfer matrix is introduced to generalize the modified power method. •All mode based population control is applied to get the higher eigenmodes. •Statistic fluctuation can be greatly reduced using accumulated tally results. •Fission source convergence is accelerated with higher mode solutions.

  18. Simulations and analysis of the Raman scattering and differential Raman scattering/Raman optical activity (ROA) spectra of amino acids, peptides and proteins in aqueous solution

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Nieminen, R. M.; Bohr, Jakob

    2000-01-01

    The Raman and Raman optical activity (ROA) spectra of amino acids and small peptides in aqueous solution have been simulated by density functional theory and restricted Hartree/Fock methods. The treatment of the aqueous environment in treated in two ways. The water molecules in the first hydratio...

  19. Sci—Fri PM: Topics — 05: Experience with linac simulation software in a teaching environment

    International Nuclear Information System (INIS)

    Carlone, Marco; Harnett, Nicole; Jaffray, David; Norrlinger, Bern; Prooijen, Monique van; Milne, Emily

    2014-01-01

    Medical linear accelerator education is usually restricted to use of academic textbooks and supervised access to accelerators. To facilitate the learning process, simulation software was developed to reproduce the effect of medical linear accelerator beam adjustments on resulting clinical photon beams. The purpose of this report is to briefly describe the method of operation of the software as well as the initial experience with it in a teaching environment. To first and higher orders, all components of medical linear accelerators can be described by analytical solutions. When appropriate calibrations are applied, these analytical solutions can accurately simulate the performance of all linear accelerator sub-components. Grouped together, an overall medical linear accelerator model can be constructed. Fifteen expressions in total were coded using MATLAB v 7.14. The program was called SIMAC. The SIMAC program was used in an accelerator technology course offered at our institution; 14 delegates attended the course. The professional breakdown of the participants was: 5 physics residents, 3 accelerator technologists, 4 regulators and 1 physics associate. The course consisted of didactic lectures supported by labs using SIMAC. At the conclusion of the course, eight of thirteen delegates were able to successfully perform advanced beam adjustments after two days of theory and use of the linac simulator program. We suggest that this demonstrates good proficiency in understanding of the accelerator physics, which we hope will translate to a better ability to understand real world beam adjustments on a functioning medical linear accelerator

  20. Sci—Fri PM: Topics — 05: Experience with linac simulation software in a teaching environment

    Energy Technology Data Exchange (ETDEWEB)

    Carlone, Marco; Harnett, Nicole; Jaffray, David [Radiation Medicine Program, Princess Margaret Cancer Centre, Toronto, ON (Canada); Department of Radiation Oncology, University of Toronto, Toronto, ON (Canada); Norrlinger, Bern; Prooijen, Monique van; Milne, Emily [Radiation Medicine Program, Princess Margaret Cancer Centre, Toronto, ON (Canada)

    2014-08-15

    Medical linear accelerator education is usually restricted to use of academic textbooks and supervised access to accelerators. To facilitate the learning process, simulation software was developed to reproduce the effect of medical linear accelerator beam adjustments on resulting clinical photon beams. The purpose of this report is to briefly describe the method of operation of the software as well as the initial experience with it in a teaching environment. To first and higher orders, all components of medical linear accelerators can be described by analytical solutions. When appropriate calibrations are applied, these analytical solutions can accurately simulate the performance of all linear accelerator sub-components. Grouped together, an overall medical linear accelerator model can be constructed. Fifteen expressions in total were coded using MATLAB v 7.14. The program was called SIMAC. The SIMAC program was used in an accelerator technology course offered at our institution; 14 delegates attended the course. The professional breakdown of the participants was: 5 physics residents, 3 accelerator technologists, 4 regulators and 1 physics associate. The course consisted of didactic lectures supported by labs using SIMAC. At the conclusion of the course, eight of thirteen delegates were able to successfully perform advanced beam adjustments after two days of theory and use of the linac simulator program. We suggest that this demonstrates good proficiency in understanding of the accelerator physics, which we hope will translate to a better ability to understand real world beam adjustments on a functioning medical linear accelerator.

  1. Computational physics an introduction to Monte Carlo simulations of matrix field theory

    CERN Document Server

    Ydri, Badis

    2017-01-01

    This book is divided into two parts. In the first part we give an elementary introduction to computational physics consisting of 21 simulations which originated from a formal course of lectures and laboratory simulations delivered since 2010 to physics students at Annaba University. The second part is much more advanced and deals with the problem of how to set up working Monte Carlo simulations of matrix field theories which involve finite dimensional matrix regularizations of noncommutative and fuzzy field theories, fuzzy spaces and matrix geometry. The study of matrix field theory in its own right has also become very important to the proper understanding of all noncommutative, fuzzy and matrix phenomena. The second part, which consists of 9 simulations, was delivered informally to doctoral students who are working on various problems in matrix field theory. Sample codes as well as sample key solutions are also provided for convenience and completness. An appendix containing an executive arabic summary of t...

  2. The use of a virtual reality simulator to explore and understand the impact of Linac mis-calibrations

    International Nuclear Information System (INIS)

    Beavis, Andrew W; Ward, James W

    2014-01-01

    Purpose: In recent years there has been interest in using Computer Simulation within Medical training. The VERT (Virtual Environment for Radiotherapy Training) system is a Flight Simulator for Radiation Oncology professionals, wherein fundamental concepts, techniques and problematic scenarios can be safely investigated. Methods: The system provides detailed simulations of several Linacs and the ability to display DICOM treatment plans. Patients can be mis-positioned with 'set-up errors' which can be explored visually, dosimetrically and using IGRT. Similarly, a variety of Linac calibration and configuration parameters can be altered manually or randomly via controlled errors in the simulated 3D Linac and its component parts. The implication of these can be investigated by following through a treatment scenario or using QC devices available within a Physics software module. Results: One resultant exercise is a systematic mis-calibration of 'lateral laser height' by 2mm. The offset in patient alignment is easily identified using IGRT and once corrected by reference to the 'in-room monitor'. The dosimetric implication is demonstrated to be 0.4% by setting a dosimetry phantom by the lasers (and ignoring TSD information). Finally, the need for recalibration can be shown by the Laser Alignment Phantom or by reference to the front pointer. Conclusions: The VERT system provides a realistic environment for training and enhancing understanding of radiotherapy concepts and techniques. Linac error conditions can be explored in this context and valuable experience gained in a controlled manner in a compressed period of time.

  3. 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

  4. Simulation of dendritic growth of magnesium alloys with fluid flow

    Directory of Open Access Journals (Sweden)

    Meng-wu Wu

    2017-11-01

    Full Text Available Fluid flow has a significant impact on the microstructure evolution of alloys during solidification. Based on the previous work relating simulation of the dendritic growth of magnesium alloys with hcp (hexagonal close-packed structure, an extension was made to the formerly established CA (cellular automaton model with the purpose of studying the effect of fluid flow on the dendritic growth of magnesium alloys. The modified projection method was used to solve the transport equations of flow field. By coupling the flow field with the solute field, simulation results of equiaxed and columnar dendritic growth of magnesium alloys with fluid flow were achieved. The simulated results were quantitatively compared with those without fluid flow. Moreover, a comparison was also made between the present work and previous works conducted by others. It can be concluded that a deep understanding of the dendritic growth of magnesium alloys with fluid flow can be obtained by applying the present numerical model.

  5. 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.

  6. Effects of soluble organic complexants and their degradation products on the removal of selected radionuclides from high-level waste. Part II: Distributions of Sr, Cs, Tc, and Am onto 32 absorbers from four variations of Hanford tank 101-SY simulant solution

    International Nuclear Information System (INIS)

    Marsh, S.F.; Svitra, Z.V.; Bowen, S.M.

    1995-04-01

    Many of the radioactive waste storage tanks at U.S. Department of Energy facilities contain organic compounds that have been degraded by radiolysis and chemical reactions during decades of storage. In this second part of our three-part investigation of the effects of soluble organic complexants and their degradation products, we measured the sorption of strontium, cesium, technetium, and americium onto 32 absorbers that offer high sorption of these elements in the absence of organic complexants. The four solutions tested were (1) a simulant for a 3:1 dilution of Hanford Tank 101-SY contents that initially contained ethylenediaminetetraacetic acid (EDTA), (2) this simulant after gamma-irradiation to 34 Mrads, (3) the unirradiated simulant after treatment with a hydrothermal organic-destruction process, and (4) the irradiated simulant after hydrothermal processing. For each of 512 element/absorber/solution combinations, we measured distribution coefficients (Kds) twice for each period for dynamic contact periods of 30 min, 2 h, and 6 h to obtain information about sorption kinetics. On the basis of our 3,072 measured Kd values, the sorption of strontium and americium is significantly decreased by the organic components of the simulant solutions, whereas the sorption of cesium and technetium appears unaffected by the organic components of the simulant solutions

  7. An Approach to Understanding Complex Socio-Economic Impacts and Responses to Climate Disruption in the Chesapeake Bay Region

    Science.gov (United States)

    Schaefer, R. K.; Nix, M.; Ihde, A. G.; Paxton, L. J.; Weiss, M.; Simpkins, S.; Fountain, G. H.; APl GAIA Team

    2011-12-01

    In this paper we describe the application of a proven methodology for modeling the complex social and economic interactions of a system under stress to the regional issues that are tied to global climate disruption. Under the auspices of the GAIA project (http://gaia.jhuapl.edu), we have investigated simulating the complex interplay between climate, politics, society, industry, and the environment in the Chesapeake Bay Watershed and associated geographic areas of Maryland, Virginia, and Pennsylvania. This Chesapeake Bay simulation draws on interrelated geophysical and climate models to support decision-making analysis about the Bay. In addition to physical models, however, human activity is also incorporated via input and output calculations. For example, policy implications are modeled in relation to business activities surrounding fishing, farming, industry and manufacturing, land development, and tourism. This approach fosters collaboration among subject matter experts to advance a more complete understanding of the regional impacts of climate change. Simulated interactive competition, in which teams of experts are assigned conflicting objectives in a controlled environment, allow for subject exploration which avoids trivial solutions that neglect the possible responses of affected parties. Results include improved planning, the anticipation of areas of conflict or high risk, and the increased likelihood of developing mutually acceptable solutions.

  8. HVAC system simulation: overview, issues and some solutions

    NARCIS (Netherlands)

    Trcka, M.; Hensen, J.L.M.

    2011-01-01

    Integrated performance simulation of buildings’ heating, ventilation and air-conditioning (HVAC) systems can help in reducing energy consumption and increasing occupant comfort. Recognizing this fact, in the last forty years many tools have been developed to help achieving this goal. In this paper

  9. Radionuclide solubility control by solid solutions

    Energy Technology Data Exchange (ETDEWEB)

    Brandt, F.; Klinkenberg, M.; Rozov, K.; Bosbach, D. [Forschungszentrum Juelich GmbH (Germany). Inst. of Energy and Climate Research - Nuclear Waste Management and Reactor Safety (IEK-6); Vinograd, V. [Frankfurt Univ. (Germany). Inst. of Geosciences

    2015-07-01

    The migration of radionuclides in the geosphere is to a large extend controlled by sorption processes onto minerals and colloids. On a molecular level, sorption phenomena involve surface complexation, ion exchange as well as solid solution formation. The formation of solid solutions leads to the structural incorporation of radionuclides in a host structure. Such solid solutions are ubiquitous in natural systems - most minerals in nature are atomistic mixtures of elements rather than pure compounds because their formation leads to a thermodynamically more stable situation compared to the formation of pure compounds. However, due to a lack of reliable data for the expected scenario at close-to equilibrium conditions, solid solution systems have so far not been considered in long-term safety assessments for nuclear waste repositories. In recent years, various solid-solution aqueous solution systems have been studied. Here we present state-of-the art results regarding the formation of (Ra,Ba)SO{sub 4} solid solutions. In some scenarios describing a waste repository system for spent nuclear fuel in crystalline rocks {sup 226}Ra dominates the radiological impact to the environment associated with the potential release of radionuclides from the repository in the future. The solubility of Ra in equilibrium with (Ra,Ba)SO{sub 4} is much lower than the one calculated with RaSO{sub 4} as solubility limiting phase. Especially, the available literature data for the interaction parameter W{sub BaRa}, which describes the non-ideality of the solid solution, vary by about one order of magnitude (Zhu, 2004; Curti et al., 2010). The final {sup 226}Ra concentration in this system is extremely sensitive to the amount of barite, the difference in the solubility products of the end-member phases, and the degree of non-ideality of the solid solution phase. Here, we have enhanced the fundamental understanding regarding (1) the thermodynamics of (Ra,Ba)SO{sub 4} solid solutions and (2) the

  10. Molecular dynamics simulations of the calcite/solution interface as a means to explore surface modifications induced by nitrate

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, Sascha; Schmidt, Moritz [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Div. Surface Processes; Spijker, P. [Aalto Univ., Helsinki (Finland). Dept. of Applied Physics; Voitchovsky, K. [Durham Univ. (United Kingdom). Physics Dept.

    2016-07-01

    The reactivity of calcite, one of the most abundant minerals in the earth's crust, is determined by the molecular details of its interface with the contacting solution. Recently, it has been found that trace concentrations of NaNO{sub 3} severely affect calcite's (104) surface and its reactivity. Molecular dynamics (MD) simulations reveal density profiles of different ions near calcite's surface, with NO{sub 3}{sup -} able to reach closer to the surface than CO{sub 3}{sup 2-} and in higher concentrations. Additionally, incorporation of NO{sub 3}{sup -} into the surface significantly disturbs the water structure at the interface.

  11. Numerical Simulation of a Seaway with Breaking

    Science.gov (United States)

    Dommermuth, Douglas; O'Shea, Thomas; Brucker, Kyle; Wyatt, Donald

    2012-11-01

    The focus of this presentation is to describe the recent efforts to simulate a fully non-linear seaway with breaking by using a high-order spectral (HOS) solution of the free-surface boundary value problem to drive a three-dimensional Volume of Fluid (VOF) solution. Historically, the two main types of simulations to simulate free-surface flows are the boundary integral equations method (BIEM) and high-order spectral (HOS) methods. BIEM calculations fail at the point at which the surface impacts upon itself, if not sooner, and HOS methods can only simulate a single valued free-surface. Both also employ a single-phase approximation in which the effects of the air on the water are neglected. Due to these limitations they are unable to simulate breaking waves and air entrainment. The Volume of Fluid (VOF) method on the other hand is suitable for modeling breaking waves and air entrainment. However it is computationally intractable to generate a realistic non-linear sea-state. Here, we use the HOS solution to quickly drive, or nudge, the VOF solution into a non-linear state. The computational strategies, mathematical formulation, and numerical implementation will be discussed. The results of the VOF simulation of a seaway with breaking will also be presented, and compared to the single phase, single valued HOS results.

  12. A New Method Based on Simulation-Optimization Approach to Find Optimal Solution in Dynamic Job-shop Scheduling Problem with Breakdown and Rework

    Directory of Open Access Journals (Sweden)

    Farzad Amirkhani

    2017-03-01

    The proposed method is implemented on classical job-shop problems with objective of makespan and results are compared with mixed integer programming model. Moreover, the appropriate dispatching priorities are achieved for dynamic job-shop problem minimizing a multi-objective criteria. The results show that simulation-based optimization are highly capable to capture the main characteristics of the shop and produce optimal/near-optimal solutions with highly credibility degree.

  13. Towards demand-side solutions for mitigating climate change

    Science.gov (United States)

    Creutzig, Felix; Roy, Joyashree; Lamb, William F.; Azevedo, Inês M. L.; Bruine de Bruin, Wändi; Dalkmann, Holger; Edelenbosch, Oreane Y.; Geels, Frank W.; Grubler, Arnulf; Hepburn, Cameron; Hertwich, Edgar G.; Khosla, Radhika; Mattauch, Linus; Minx, Jan C.; Ramakrishnan, Anjali; Rao, Narasimha D.; Steinberger, Julia K.; Tavoni, Massimo; Ürge-Vorsatz, Diana; Weber, Elke U.

    2018-04-01

    Research on climate change mitigation tends to focus on supply-side technology solutions. A better understanding of demand-side solutions is missing. We propose a transdisciplinary approach to identify demand-side climate solutions, investigate their mitigation potential, detail policy measures and assess their implications for well-being.

  14. Computational model for simulation small testing launcher, technical solution

    Energy Technology Data Exchange (ETDEWEB)

    Chelaru, Teodor-Viorel, E-mail: teodor.chelaru@upb.ro [University POLITEHNICA of Bucharest - Research Center for Aeronautics and Space, Str. Ghe Polizu, nr. 1, Bucharest, Sector 1 (Romania); Cristian, Barbu, E-mail: barbucr@mta.ro [Military Technical Academy, Romania, B-dul. George Coşbuc, nr. 81-83, Bucharest, Sector 5 (Romania); Chelaru, Adrian, E-mail: achelaru@incas.ro [INCAS -National Institute for Aerospace Research Elie Carafoli, B-dul Iuliu Maniu 220, 061126, Bucharest, Sector 6 (Romania)

    2014-12-10

    The purpose of this paper is to present some aspects regarding the computational model and technical solutions for multistage suborbital launcher for testing (SLT) used to test spatial equipment and scientific measurements. The computational model consists in numerical simulation of SLT evolution for different start conditions. The launcher model presented will be with six degrees of freedom (6DOF) and variable mass. The results analysed will be the flight parameters and ballistic performances. The discussions area will focus around the technical possibility to realize a small multi-stage launcher, by recycling military rocket motors. From technical point of view, the paper is focused on national project 'Suborbital Launcher for Testing' (SLT), which is based on hybrid propulsion and control systems, obtained through an original design. Therefore, while classical suborbital sounding rockets are unguided and they use as propulsion solid fuel motor having an uncontrolled ballistic flight, SLT project is introducing a different approach, by proposing the creation of a guided suborbital launcher, which is basically a satellite launcher at a smaller scale, containing its main subsystems. This is why the project itself can be considered an intermediary step in the development of a wider range of launching systems based on hybrid propulsion technology, which may have a major impact in the future European launchers programs. SLT project, as it is shown in the title, has two major objectives: first, a short term objective, which consists in obtaining a suborbital launching system which will be able to go into service in a predictable period of time, and a long term objective that consists in the development and testing of some unconventional sub-systems which will be integrated later in the satellite launcher as a part of the European space program. This is why the technical content of the project must be carried out beyond the range of the existing suborbital

  15. Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate Effects.

    Science.gov (United States)

    Hajilar, Shahin; Shafei, Behrouz; Cheng, Tao; Jaramillo-Botero, Andres

    2017-06-22

    Understanding the structural, thermal, and mechanical properties of thaumasite is of great interest to the cement industry, mainly because it is the phase responsible for the aging and deterioration of civil infrastructures made of cementitious materials attacked by external sources of sulfate. Despite the importance, effects of temperature and strain rate on the mechanical response of thaumasite had remained unexplored prior to the current study, in which the mechanical properties of thaumasite are fully characterized using the reactive molecular dynamics (RMD) method. With employing a first-principles based reactive force field, the RMD simulations enable the description of bond dissociation and formation under realistic conditions. From the stress-strain curves of thaumasite generated in the x, y, and z directions, the tensile strength, Young's modulus, and fracture strain are determined for the three orthogonal directions. During the course of each simulation, the chemical bonds undergoing tensile deformations are monitored to reveal the bonds responsible for the mechanical strength of thaumasite. The temperature increase is found to accelerate the bond breaking rate and consequently the degradation of mechanical properties of thaumasite, while the strain rate only leads to a slight enhancement of them for the ranges considered in this study.

  16. Brown & Smith Communication Solutions: A Staffing System Simulation

    Science.gov (United States)

    Small, Erika E.; Doll, Jessica L.; Bergman, Shawn M.; Heggestad, Eric D.

    2018-01-01

    Developing students' practical skills in strategic staffing and selection within the classroom can be challenging. This article describes a staffing system simulation designed to engage students and develop applied skills in strategic recruiting, assessment, and evaluation of job applicants. Instructors looking for a multifaceted team project…

  17. New explicit spike solutions-non-local component of the generalized Mixmaster attractor

    International Nuclear Information System (INIS)

    Lim, Woei Chet

    2008-01-01

    By applying a standard solution-generating transformation to an arbitrary vacuum Bianchi type II solution, one generates a new solution with spikes commonly observed in numerical simulations. It is conjectured that the spike solutions are part of the generalized Mixmaster attractor

  18. Semianalytic Solution of Space-Time Fractional Diffusion Equation

    Directory of Open Access Journals (Sweden)

    A. Elsaid

    2016-01-01

    Full Text Available We study the space-time fractional diffusion equation with spatial Riesz-Feller fractional derivative and Caputo fractional time derivative. The continuation of the solution of this fractional equation to the solution of the corresponding integer order equation is proved. The series solution of this problem is obtained via the optimal homotopy analysis method (OHAM. Numerical simulations are presented to validate the method and to show the effect of changing the fractional derivative parameters on the solution behavior.

  19. Westinghouse waste simulation and optimization software tool

    International Nuclear Information System (INIS)

    Mennicken, Kim; Aign, Jorg

    2013-01-01

    Applications for dynamic simulation can be found in virtually all areas of process engineering. The tangible benefits of using dynamic simulation can be seen in tighter design, smoother start-ups and optimized operation. Thus, proper implementation of dynamic simulation can deliver substantial benefits. These benefits are typically derived from improved process understanding. Simulation gives confidence in evidence based decisions and enables users to try out lots of 'what if' scenarios until one is sure that a decision is the right one. In radioactive waste treatment tasks different kinds of waste with different volumes and properties have to be treated, e.g. from NPP operation or D and D activities. Finding a commercially and technically optimized waste treatment concept is a time consuming and difficult task. The Westinghouse Waste Simulation and Optimization Software Tool will enable the user to quickly generate reliable simulation models of various process applications based on equipment modules. These modules can be built with ease and be integrated into the simulation model. This capability ensures that this tool is applicable to typical waste treatment tasks. The identified waste streams and the selected treatment methods are the basis of the simulation and optimization software. After implementing suitable equipment data into the model, process requirements and waste treatment data are fed into the simulation to finally generate primary simulation results. A sensitivity analysis of automated optimization features of the software generates the lowest possible lifecycle cost for the simulated waste stream. In combination with proven waste management equipments and integrated waste management solutions, this tool provides reliable qualitative results that lead to an effective planning and minimizes the total project planning risk of any waste management activity. It is thus the ideal tool for designing a waste treatment facility in an optimum manner

  20. Westinghouse waste simulation and optimization software tool

    Energy Technology Data Exchange (ETDEWEB)

    Mennicken, Kim; Aign, Jorg [Westinghouse Electric Germany GmbH, Hamburg (Germany)

    2013-07-01

    Applications for dynamic simulation can be found in virtually all areas of process engineering. The tangible benefits of using dynamic simulation can be seen in tighter design, smoother start-ups and optimized operation. Thus, proper implementation of dynamic simulation can deliver substantial benefits. These benefits are typically derived from improved process understanding. Simulation gives confidence in evidence based decisions and enables users to try out lots of 'what if' scenarios until one is sure that a decision is the right one. In radioactive waste treatment tasks different kinds of waste with different volumes and properties have to be treated, e.g. from NPP operation or D and D activities. Finding a commercially and technically optimized waste treatment concept is a time consuming and difficult task. The Westinghouse Waste Simulation and Optimization Software Tool will enable the user to quickly generate reliable simulation models of various process applications based on equipment modules. These modules can be built with ease and be integrated into the simulation model. This capability ensures that this tool is applicable to typical waste treatment tasks. The identified waste streams and the selected treatment methods are the basis of the simulation and optimization software. After implementing suitable equipment data into the model, process requirements and waste treatment data are fed into the simulation to finally generate primary simulation results. A sensitivity analysis of automated optimization features of the software generates the lowest possible lifecycle cost for the simulated waste stream. In combination with proven waste management equipments and integrated waste management solutions, this tool provides reliable qualitative results that lead to an effective planning and minimizes the total project planning risk of any waste management activity. It is thus the ideal tool for designing a waste treatment facility in an optimum manner

  1. Dissolution of Lipid-Based Matrices in Simulated Gastrointestinal Solutions to Evaluate Their Potential for the Encapsulation of Bioactive Ingredients for Foods.

    Science.gov (United States)

    Raymond, Yves; Champagne, Claude P

    2014-01-01

    The goal of the study was to compare the dissolution of chocolate to other lipid-based matrices suitable for the microencapsulation of bioactive ingredients in simulated gastrointestinal solutions. Particles having approximately 750 μm or 2.5 mm were prepared from the following lipid-based matrices: cocoa butter, fractionated palm kernel oil (FPKO), chocolate, beeswax, carnauba wax, and paraffin. They were added to solutions designed to simulate gastric secretions (GS) or duodenum secretions (DS) at 37°C. Paraffin, carnauba wax, and bees wax did not dissolve in either the GS or DS media. Cocoa butter, FPKO, and chocolate dissolved in the DS medium. Cocoa butter, and to a lesser extent chocolate, also dissolved in the GS medium. With chocolate, dissolution was twice as fast as that with small particles (750 μm) as compared to the larger (2.5 mm) ones. With 750 μm particle sizes, 90% dissolution of chocolate beads was attained after only 60 minutes in the DS medium, while it took 120 minutes for 70% of FPKO beads to dissolve in the same conditions. The data are discussed from the perspective of controlled release in the gastrointestinal tract of encapsulated ingredients (minerals, oils, probiotic bacteria, enzymes, vitamins, and peptides) used in the development of functional foods.

  2. Dissolution of Lipid-Based Matrices in Simulated Gastrointestinal Solutions to Evaluate Their Potential for the Encapsulation of Bioactive Ingredients for Foods

    Directory of Open Access Journals (Sweden)

    Yves Raymond

    2014-01-01

    Full Text Available The goal of the study was to compare the dissolution of chocolate to other lipid-based matrices suitable for the microencapsulation of bioactive ingredients in simulated gastrointestinal solutions. Particles having approximately 750 μm or 2.5 mm were prepared from the following lipid-based matrices: cocoa butter, fractionated palm kernel oil (FPKO, chocolate, beeswax, carnauba wax, and paraffin. They were added to solutions designed to simulate gastric secretions (GS or duodenum secretions (DS at 37°C. Paraffin, carnauba wax, and bees wax did not dissolve in either the GS or DS media. Cocoa butter, FPKO, and chocolate dissolved in the DS medium. Cocoa butter, and to a lesser extent chocolate, also dissolved in the GS medium. With chocolate, dissolution was twice as fast as that with small particles (750 μm as compared to the larger (2.5 mm ones. With 750 μm particle sizes, 90% dissolution of chocolate beads was attained after only 60 minutes in the DS medium, while it took 120 minutes for 70% of FPKO beads to dissolve in the same conditions. The data are discussed from the perspective of controlled release in the gastrointestinal tract of encapsulated ingredients (minerals, oils, probiotic bacteria, enzymes, vitamins, and peptides used in the development of functional foods.

  3. Self-assembly behavior of pH- and thermosensitive amphiphilic triblock copolymers in solution: experimental studies and self-consistent field theory simulations.

    Science.gov (United States)

    Cai, Chunhua; Zhang, Liangshun; Lin, Jiaping; Wang, Liquan

    2008-10-09

    We investigated, both experimentally and theoretically, the self-assembly behaviors of pH- and thermosensitive poly(L-glutamic acid)- b-poly(propylene oxide)-b-poly(L-glutamic acid) (PLGA-b-PPO-b-PLGA) triblock copolymers in aqueous solution by means of transmission electron microscopy (TEM), scanning electron microscopy (SEM), dynamic light scattering (DLS), circular dichroism (CD), and self-consistent field theory (SCFT) simulations. Vesicles were observed when the hydrophilic PLGA block length is shorter or the pH value of solution is lower. The vesicles were found to transform to spherical micelles when the PLGA block length increases or its conformation changes from helix to coil with increasing the pH value. In addition, increasing temperature gives rise to a decrease in the size of aggregates, which is related to the dehydration of the PPO segments at higher temperatures. The SCFT simulation results show that the vesicles transform to the spherical micelles with increasing the fraction or statistical length of A block in model ABA triblock copolymer, which corresponds to the increase in the PLGA length or its conformation change from helix to coil in experiments, respectively. The SCFT calculations also provide chain distribution information in the aggregates. On the basis of both experimental and SCFT results, the mechanism of the structure change of the PLGA- b-PPO- b-PLGA aggregates was proposed.

  4. Towards understanding the impact of assimilating along-track SLA data on simulated eddy characteristics in the Agulhas System

    CSIR Research Space (South Africa)

    De Vos, M

    2016-10-01

    Full Text Available understanding the impact of assimilating along-track SLA data on simulated eddy characteristics in the Agulhas System Marc de Vos1, 3, Björn Backeberg2, 3, 4 and François Counillon4 Marine Research Unit, South African Weather Service, South Africa1 Coastal... and 1 Tel: +27 21 935 5764; Email: marc.devos@weathersa.co.za dipoles reach the Agulhas Current frequently and on occasion propagate all the way to the retroflection, influencing its position and modulating ring shedding events there (Schouten et al...

  5. An efficient finite element solution for gear dynamics

    International Nuclear Information System (INIS)

    Cooley, C G; Parker, R G; Vijayakar, S M

    2010-01-01

    A finite element formulation for the dynamic response of gear pairs is proposed. Following an established approach in lumped parameter gear dynamic models, the static solution is used as the excitation in a frequency domain solution of the finite element vibration model. The nonlinear finite element/contact mechanics formulation provides accurate calculation of the static solution and average mesh stiffness that are used in the dynamic simulation. The frequency domain finite element calculation of dynamic response compares well with numerically integrated (time domain) finite element dynamic results and previously published experimental results. Simulation time with the proposed formulation is two orders of magnitude lower than numerically integrated dynamic results. This formulation admits system level dynamic gearbox response, which may include multiple gear meshes, flexible shafts, rolling element bearings, housing structures, and other deformable components.

  6. Developing a versatile simulation, scheduling and economic model framework for bioenergy production systems

    Directory of Open Access Journals (Sweden)

    Robert Matindi

    2019-01-01

    Full Text Available Modelling is an effective way of designing, understanding, and analysing bio-refinery supply chain systems. The supply chain is a complex process consisting of many systems interacting with each other. It requires the modelling of the processes in the presence of multiple autonomous entities (i.e. biomass producers, bio-processors and transporters, multiple performance measures and multiple objectives, both local and global, which together constitute very complex interaction effects. In this paper, simulation models for recovering biomass from the field of the biorefinery are developed and validated using some industry data and the minimum biomass recovery cost is established based on different strategies employed for recovering biomass. Energy densification techniques are evaluated for their net present worth and the technologies that offer greater returns for the industry are recommended. In addition, a new scheduling algorithm is also developed to enhance the process flow of the management of resources and the flow of biomass. The primary objective is to investigate different strategies to reach the lowest cost delivery of sugarcane harvest residue to a sugar factory through optimally located bio-refineries. A simulation /optimisation solution approach is also developed to tackle the stochastic variables in the bioenergy production system based on different statistical distributions such as Weibull and Pearson distributions. In this approach, a genetic algorithm is integrated with simulation to improve the initial solution and search the near-optimal solution. A case study is conducted to illustrate the results and to validate the applicability for the real world implementation using ExtendSIM Simulation software using some real data from Australian Mills.

  7. Pore-scale simulation of fluid flow and solute dispersion in three-dimensional porous media

    KAUST Repository

    Icardi, Matteo

    2014-07-31

    In the present work fluid flow and solute transport through porous media are described by solving the governing equations at the pore scale with finite-volume discretization. Instead of solving the simplified Stokes equation (very often employed in this context) the full Navier-Stokes equation is used here. The realistic three-dimensional porous medium is created in this work by packing together, with standard ballistic physics, irregular and polydisperse objects. Emphasis is placed on numerical issues related to mesh generation and spatial discretization, which play an important role in determining the final accuracy of the finite-volume scheme and are often overlooked. The simulations performed are then analyzed in terms of velocity distributions and dispersion rates in a wider range of operating conditions, when compared with other works carried out by solving the Stokes equation. Results show that dispersion within the analyzed porous medium is adequately described by classical power laws obtained by analytic homogenization. Eventually the validity of Fickian diffusion to treat dispersion in porous media is also assessed. © 2014 American Physical Society.

  8. Approximate damped oscillatory solutions and error estimates for the perturbed Klein–Gordon equation

    International Nuclear Information System (INIS)

    Ye, Caier; Zhang, Weiguo

    2015-01-01

    Highlights: • Analyze the dynamical behavior of the planar dynamical system corresponding to the perturbed Klein–Gordon equation. • Present the relations between the properties of traveling wave solutions and the perturbation coefficient. • Obtain all explicit expressions of approximate damped oscillatory solutions. • Investigate error estimates between exact damped oscillatory solutions and the approximate solutions and give some numerical simulations. - Abstract: The influence of perturbation on traveling wave solutions of the perturbed Klein–Gordon equation is studied by applying the bifurcation method and qualitative theory of dynamical systems. All possible approximate damped oscillatory solutions for this equation are obtained by using undetermined coefficient method. Error estimates indicate that the approximate solutions are meaningful. The results of numerical simulations also establish our analysis

  9. Computer model of hydroponics nutrient solution pH control using ammonium.

    Science.gov (United States)

    Pitts, M; Stutte, G

    1999-01-01

    A computer simulation of a hydroponics-based plant growth chamber using ammonium to control pH was constructed to determine the feasibility of such a system. In nitrate-based recirculating hydroponics systems, the pH will increase as plants release hydroxide ions into the nutrient solution to maintain plant charge balance. Ammonium is an attractive alternative to traditional pH controls in an ALSS, but requires careful monitoring and control to avoid overdosing the plants with ammonium. The primary advantage of using NH4+ for pH control is that it exploits the existing plant nutrient uptake charge balance mechanisms to maintain solution pH. The simulation models growth, nitrogen uptake, and pH of a l-m2 stand of wheat. Simulation results indicated that ammonium-based control of nutrient solution pH is feasible using a proportional integral controller. Use of a 1 mmol/L buffer (Ka = 1.6 x 10(-6)) in the nutrient solution is required.

  10. Osmosis and thermodynamics explained by solute blocking.

    Science.gov (United States)

    Nelson, Peter Hugo

    2017-01-01

    A solute-blocking model is presented that provides a kinetic explanation of osmosis and ideal solution thermodynamics. It validates a diffusive model of osmosis that is distinct from the traditional convective flow model of osmosis. Osmotic equilibrium occurs when the fraction of water molecules in solution matches the fraction of pure water molecules that have enough energy to overcome the pressure difference. Solute-blocking also provides a kinetic explanation for why Raoult's law and the other colligative properties depend on the mole fraction (but not the size) of the solute particles, resulting in a novel kinetic explanation for the entropy of mixing and chemical potential of ideal solutions. Some of its novel predictions have been confirmed; others can be tested experimentally or by simulation.

  11. Osmosis and thermodynamics explained by solute blocking

    Science.gov (United States)

    Nelson, Peter Hugo

    2016-01-01

    A solute-blocking model is presented that provides a kinetic explanation of osmosis and ideal solution thermodynamics. It validates a diffusive model of osmosis that is distinct from the traditional convective flow model of osmosis. Osmotic equilibrium occurs when the fraction of water molecules in solution matches the fraction of pure water molecules that have enough energy to overcome the pressure difference. Solute-blocking also provides a kinetic explanation for why Raoult’s law and the other colligative properties depend on the mole fraction (but not the size) of the solute particles, resulting in a novel kinetic explanation for the entropy of mixing and chemical potential of ideal solutions. Some of its novel predictions have been confirmed, others can be tested experimentally or by simulation. PMID:27225298

  12. DEM Solutions Develops Answers to Modeling Lunar Dust and Regolith

    Science.gov (United States)

    Dunn, Carol Anne; Calle, Carlos; LaRoche, Richard D.

    2010-01-01

    With the proposed return to the Moon, scientists like NASA-KSC's Dr. Calle are concerned for a number of reasons. We will be staying longer on the planet's surface, future missions may include dust-raising activities, such as excavation and handling of lunar soil and rock, and we will be sending robotic instruments to do much of the work for us. Understanding more about the chemical and physical properties of lunar dust, how dust particles interact with each other and with equipment surfaces and the role of static electricity build-up on dust particles in the low-humidity lunar environment is imperative to the development of technologies for removing and preventing dust accumulation, and successfully handling lunar regolith. Dr. Calle is currently working on the problems of the electrostatic phenomena of granular and bulk materials as they apply to planetary surfaces, particularly to those of Mars and the Moon, and is heavily involved in developing instrumentation for future planetary missions. With this end in view, the NASA Kennedy Space Center's Innovative Partnerships Program Office partnered with OEM Solutions, Inc. OEM Solutions is a global leader in particle dynamics simulation software, providing custom solutions for use in tackling tough design and process problems related to bulk solids handling. Customers in industries such as pharmaceutical, chemical, mineral, and materials processing as well as oil and gas production, agricultural and construction, and geo-technical engineering use OEM Solutions' EDEM(TradeMark) software to improve the design and operation of their equipment while reducing development costs, time-to-market and operational risk. EDEM is the world's first general-purpose computer-aided engineering (CAE) tool to use state-of-the-art discrete element modeling technology for the simulation and analysis of particle handling and manufacturing operations. With EDEM you'can quickly and easily create a parameterized model of your granular solids

  13. Fast calorimeter simulation in LHCb

    CERN Multimedia

    CERN. Geneva

    2018-01-01

    Fast calorimeter simulation in LHCb In HEP experiments CPU resources required by MC simulations are constantly growing and become a very large fraction of the total computing power (greater than 75%). At the same time the pace of performance improvements from technology is slowing down, so the only solution is a more efficient use of resources. Efforts are ongoing in the LHC experiments to provide multiple options for simulating events in a faster way when higher statistics is needed. A key of the success for this strategy is the possibility of enabling fast simulation options in a common framework with minimal action by the final user. In this talk we will describe the solution adopted in Gauss, the LHCb simulation software framework, to selectively exclude particles from being simulated by the Geant4 toolkit and to insert the corresponding hits generated in a faster way. The approach, integrated within the Geant4 toolkit, has been applied to the LHCb calorimeter but it could also be used for other subdetec...

  14. Understanding creep in sandstone reservoirs - theoretical deformation mechanism maps for pressure solution in granular materials

    Science.gov (United States)

    Hangx, Suzanne; Spiers, Christopher

    2014-05-01

    Subsurface exploitation of the Earth's natural resources removes the natural system from its chemical and physical equilibrium. As such, groundwater extraction and hydrocarbon production from subsurface reservoirs frequently causes surface subsidence and induces (micro)seismicity. These effects are not only a problem in onshore (e.g. Groningen, the Netherlands) and offshore hydrocarbon fields (e.g. Ekofisk, Norway), but also in urban areas with extensive groundwater pumping (e.g. Venice, Italy). It is known that fluid extraction inevitably leads to (poro)elastic compaction of reservoirs, hence subsidence and occasional fault reactivation, and causes significant technical, economic and ecological impact. However, such effects often exceed what is expected from purely elastic reservoir behaviour and may continue long after exploitation has ceased. This is most likely due to time-dependent compaction, or 'creep deformation', of such reservoirs, driven by the reduction in pore fluid pressure compared with the rock overburden. Given the societal and ecological impact of surface subsidence, as well as the current interest in developing geothermal energy and unconventional gas resources in densely populated areas, there is much need for obtaining better quantitative understanding of creep in sediments to improve the predictability of the impact of geo-energy and groundwater production. The key problem in developing a reliable, quantitative description of the creep behaviour of sediments, such as sands and sandstones, is that the operative deformation mechanisms are poorly known and poorly quantified. While grain-scale brittle fracturing plus intergranular sliding play an important role in the early stages of compaction, these time-independent, brittle-frictional processes give way to compaction creep on longer time-scales. Thermally-activated mass transfer processes, like pressure solution, can cause creep via dissolution of material at stressed grain contacts, grain

  15. Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions.

    Science.gov (United States)

    Donovan, Preston; Chehreghanianzabi, Yasaman; Rathinam, Muruhan; Zustiak, Silviya Petrova

    2016-01-01

    The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models include parameters that are not readily measurable, are specific to the polymer-solute-solvent system, or are fitted and do not have a physical meaning. Here, for the first time, we develop a homogenization theory framework for the prediction of effective solute diffusivity in macromolecular environments based on physical parameters that are easily measurable and not specific to the macromolecule-solute-solvent system. Homogenization theory is useful for situations where knowledge of fine-scale parameters is used to predict bulk system behavior. As a first approximation, we focus on a model where the solute is subjected to obstructed diffusion via stationary spherical obstacles. We find that the homogenization theory results agree well with computationally more expensive Monte Carlo simulations. Moreover, the homogenization theory agrees with effective diffusivities of a solute in dilute and semi-dilute polymer solutions measured using fluorescence correlation spectroscopy. Lastly, we provide a mathematical formula for the effective diffusivity in terms of a non-dimensional and easily measurable geometric system parameter.

  16. Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions.

    Directory of Open Access Journals (Sweden)

    Preston Donovan

    Full Text Available The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models include parameters that are not readily measurable, are specific to the polymer-solute-solvent system, or are fitted and do not have a physical meaning. Here, for the first time, we develop a homogenization theory framework for the prediction of effective solute diffusivity in macromolecular environments based on physical parameters that are easily measurable and not specific to the macromolecule-solute-solvent system. Homogenization theory is useful for situations where knowledge of fine-scale parameters is used to predict bulk system behavior. As a first approximation, we focus on a model where the solute is subjected to obstructed diffusion via stationary spherical obstacles. We find that the homogenization theory results agree well with computationally more expensive Monte Carlo simulations. Moreover, the homogenization theory agrees with effective diffusivities of a solute in dilute and semi-dilute polymer solutions measured using fluorescence correlation spectroscopy. Lastly, we provide a mathematical formula for the effective diffusivity in terms of a non-dimensional and easily measurable geometric system parameter.

  17. Dependence of Interaction Free Energy between Solutes on an External Electrostatic Field

    Directory of Open Access Journals (Sweden)

    Pei-Kun Yang

    2013-07-01

    Full Text Available To explore the athermal effect of an external electrostatic field on the stabilities of protein conformations and the binding affinities of protein-protein/ligand interactions, the dependences of the polar and hydrophobic interactions on the external electrostatic field, −Eext, were studied using molecular dynamics (MD simulations. By decomposing Eext into, along, and perpendicular to the direction formed by the two solutes, the effect of Eext on the interactions between these two solutes can be estimated based on the effects from these two components. Eext was applied along the direction of the electric dipole formed by two solutes with opposite charges. The attractive interaction free energy between these two solutes decreased for solutes treated as point charges. In contrast, the attractive interaction free energy between these two solutes increased, as observed by MD simulations, for Eext = 40 or 60 MV/cm. Eext was applied perpendicular to the direction of the electric dipole formed by these two solutes. The attractive interaction free energy was increased for Eext = 100 MV/cm as a result of dielectric saturation. The force on the solutes along the direction of Eext computed from MD simulations was greater than that estimated from a continuum solvent in which the solutes were treated as point charges. To explore the hydrophobic interactions, Eext was applied to a water cluster containing two neutral solutes. The repulsive force between these solutes was decreased/increased for Eext along/perpendicular to the direction of the electric dipole formed by these two solutes.

  18. Exact self-similar solutions for the magnetized Noh Z pinch problem

    International Nuclear Information System (INIS)

    Velikovich, A. L.; Giuliani, J. L.; Thornhill, J. W.; Zalesak, S. T.; Gardiner, T. A.

    2012-01-01

    A self-similar solution is derived for a radially imploding cylindrical plasma with an embedded, azimuthal magnetic field. The plasma stagnates through a strong, outward propagating shock wave of constant velocity. This analysis is an extension of the classic Noh gasdynamics problem to its ideal magnetohydrodynamics (MHD) counterpart. The present exact solution is especially suitable as a test for MHD codes designed to simulate linear Z pinches. To demonstrate the application of the new solution to code verification, simulation results from the cylindrical R-Z version of Mach2 and the 3D Cartesian code Athena are compared against the analytic solution. Alternative routines from the default ones in Athena lead to significant improvement of the results, thereby demonstrating the utility of the self-similar solution for verification.

  19. Simulation

    CERN Document Server

    Ross, Sheldon

    2006-01-01

    Ross's Simulation, Fourth Edition introduces aspiring and practicing actuaries, engineers, computer scientists and others to the practical aspects of constructing computerized simulation studies to analyze and interpret real phenomena. Readers learn to apply results of these analyses to problems in a wide variety of fields to obtain effective, accurate solutions and make predictions about future outcomes. This text explains how a computer can be used to generate random numbers, and how to use these random numbers to generate the behavior of a stochastic model over time. It presents the statist

  20. SEAWAT-based simulation of axisymmetric heat transport.

    Science.gov (United States)

    Vandenbohede, Alexander; Louwyck, Andy; Vlamynck, Nele

    2014-01-01

    Simulation of heat transport has its applications in geothermal exploitation of aquifers and the analysis of temperature dependent chemical reactions. Under homogeneous conditions and in the absence of a regional hydraulic gradient, groundwater flow and heat transport from or to a well exhibit radial symmetry, and governing equations are reduced by one dimension (1D) which increases computational efficiency importantly. Solute transport codes can simulate heat transport and input parameters may be modified such that the Cartesian geometry can handle radial flow. In this article, SEAWAT is evaluated as simulator for heat transport under radial flow conditions. The 1971, 1D analytical solution of Gelhar and Collins is used to compare axisymmetric transport with retardation (i.e., as a result of thermal equilibrium between fluid and solid) and a large diffusion (conduction). It is shown that an axisymmetric simulation compares well with a fully three dimensional (3D) simulation of an aquifer thermal energy storage systems. The influence of grid discretization, solver parameters, and advection solution is illustrated. Because of the high diffusion to simulate conduction, convergence criterion for heat transport must be set much smaller (10(-10) ) than for solute transport (10(-6) ). Grid discretization should be considered carefully, in particular the subdivision of the screen interval. On the other hand, different methods to calculate the pumping or injection rate distribution over different nodes of a multilayer well lead to small differences only. © 2013, National Ground Water Association.

  1. Preferential solvation, ion pairing, and dynamics of concentrated aqueous solutions of divalent metal nitrate salts

    Science.gov (United States)

    Yadav, Sushma; Chandra, Amalendu

    2017-12-01

    We have investigated the characteristics of preferential solvation of ions, structure of solvation shells, ion pairing, and dynamics of aqueous solutions of divalent alkaline-earth metal nitrate salts at varying concentration by means of molecular dynamics simulations. Hydration shell structures and the extent of preferential solvation of the metal and nitrate ions in the solutions are investigated through calculations of radial distribution functions, tetrahedral ordering, and also spatial distribution functions. The Mg2+ ions are found to form solvent separated ion-pairs while the Ca2+ and Sr2+ ions form contact ion pairs with the nitrate ions. These findings are further corroborated by excess coordination numbers calculated through Kirkwood-Buff G factors for different ion-ion and ion-water pairs. The ion-pairing propensity is found to be in the order of Mg(NO3) 2 lead to the presence of substantial dynamical heterogeneity in these solutions of strongly interacting ions. The current study helps us to understand the molecular details of hydration structure, ion pairing, and dynamics of water in the solvation shells and also of ion diffusion in aqueous solutions of divalent metal nitrate salts.

  2. Understanding Core-Collapse Supernovae

    Science.gov (United States)

    Hix, W. R.; Lentz, E. J.; Baird, M.; Messer, O. E. B.; Mezzacappa, A.; Lee, C.-T.; Bruenn, S. W.; Blondin, J. M.; Marronetti, P.

    2010-03-01

    Our understanding of core-collapse supernovae continues to improve as better microphysics is included in increasingly realistic neutrino-radiationhydrodynamic simulations. Recent multi-dimensional models with spectral neutrino transport, which slowly develop successful explosions for a range of progenitors between 12 and 25 solar mass, have motivated changes in our understanding of the neutrino reheating mechanism. In a similar fashion, improvements in nuclear physics, most notably explorations of weak interactions on nuclei and the nuclear equation of state, continue to refine our understanding of how supernovae explode. Recent progresses on both the macroscopic and microscopic effects that affect core-collapse supernovae are discussed.

  3. Towards understanding the mechanisms and the kinetics of nanoparticle penetration through protective gloves

    International Nuclear Information System (INIS)

    Vinches, L; Boutrigue, N; Zemzem, M; Hallé, S; Peyrot, C; Lemarchand, L; Wilkinson, K J; Tufenkji, N

    2015-01-01

    Parallel to the increased use of engineered nanoparticles (ENP) in the formulation of commercial products or in medicine, numerous health and safety agencies have recommended the application of the precautionary principle to handle ENP; namely, the recommendation to use protective gloves against chemicals. However, recent studies reveal the penetration of titanium dioxide nanoparticles through nitrile rubber protective gloves in conditions simulating occupational use. This project is designed to understand the links between the penetration of gold nanoparticles (nAu) through nitrile rubber protective gloves and the mechanical and physical behaviour of the elastomer material subjected to conditions simulating occupational use (i.e., mechanical deformations (MD) and sweat). Preliminary analyses show that nAu suspensions penetrate selected glove materials after exposure to prolonged (3 hours) dynamic deformations. Significant morphological changes are observed on the outer surface of the glove sample; namely, the number and the surface of the micropores on the surface increase. Moreover, nitrile rubber protective gloves are also shown to be sensitive to the action of nAu suspension and to the action of the saline solution used to simulate sweat (swelling). (paper)

  4. New infrastructures for knowledge production understanding e-science

    CERN Document Server

    Hine, Christine

    2006-01-01

    New Infrastructures for Knowledge Production: Understanding E-Science offers a distinctive understanding of new infrastructures for knowledge production based in science and technology studies. This field offers a unique potential to assess systematically the prospects for new modes of science enabled by information and communication technologies. The authors use varied methodological approaches, reviewing the origins of initiatives to develop e-science infrastructures, exploring the diversity of the various solutions and the scientific cultures which use them, and assessing the prospects for wholesale change in scientific structures and practices. New Infrastructures for Knowledge Production: Understanding E-Science contains practical advice for the design of appropriate technological solutions, and long range assessments of the prospects for change useful both to policy makers and those implementing institutional infrastructures. Readers interested in understanding contemporary science will gain a rich pict...

  5. Molecular Dynamics Investigation of the Effects of Concentration on Hydrogen Bonding in Aqueous Solutions of Methanol, Ethylene Glycol and Glycerol

    International Nuclear Information System (INIS)

    Zhang, Ning; Li, Weizhong; Chen, Cong; Zuo, Jianguo; Weng, Lindong

    2013-01-01

    Hydrogen bonding interaction between alcohols and water molecules is an important characteristic in the aqueous solutions of alcohols. In this paper, a series of molecular dynamics simulations have been performed to investigate the aqueous solutions of low molecular weight alcohols (methanol, ethylene glycol and glycerol) at the concentrations covering a broad range from 1 to 90 mol %. The work focuses on studying the effect of the alcohols molecules on the hydrogen bonding of water molecules in binary mixtures. By analyzing the hydrogen bonding ability of the hydroxyl (-OH) groups for the three alcohols, it is found that the hydroxyl group of methanol prefers to form more hydrogen bonds than that of ethylene glycol and glycerol due to the intra-and intermolecular effects. It is also shown that concentration has significant effect on the ability of alcohol molecule to hydrogen bond water molecules. Understanding the hydrogen bonding characteristics of the aqueous solutions is helpful to reveal the cryoprotective mechanisms of methanol, ethylene glycol and glycerol in aqueous solutions

  6. Simulations of Interdigitated Electrode Interactions with Gold Nanoparticles for Impedance-Based Biosensing Applications

    Directory of Open Access Journals (Sweden)

    Scott MacKay

    2015-09-01

    Full Text Available In this paper, we describe a point-of-care biosensor design. The uniqueness of our design is in its capability for detecting a wide variety of target biomolecules and the simplicity of nanoparticle enhanced electrical detection. The electrical properties of interdigitated electrodes (IDEs and the mechanism for gold nanoparticle-enhanced impedance-based biosensor systems based on these electrodes are simulated using COMSOL Multiphysics software. Understanding these properties and how they can be affected is vital in designing effective biosensor devices. Simulations were used to show electrical screening develop over time for IDEs in a salt solution, as well as the electric field between individual digits of electrodes. Using these simulations, it was observed that gold nanoparticles bound closely to IDEs can lower the electric field magnitude between the digits of the electrode. The simulations are also shown to be a useful design tool in optimizing sensor function. Various different conditions, such as electrode dimensions and background ion concentrations, are shown to have a significant impact on the simulations.

  7. LOFT Engineering Simulator

    International Nuclear Information System (INIS)

    Venhuizen, J.R.

    1982-02-01

    The LOFT Engineering Simulator was developed to supply plant equivalent data for evaluating graphic aids and advanced control concepts for nuclear plant operators. The Simulator, a combination of hardware and software, combines some of the features of best estimate (safety analysis) computer codes with reactor operator training simulators. The LOFT Engineering Simulator represents an attempt to develop a simulation with sufficient physical detail (solution of the conservation equations) for moderate accident simulation, but which will still run in real time and provide an interface for the operator to interact with the model. As a result of this combination, a real time simulation of the LOFT plant has been developed which yields realistic transient results. These data can be used for evaluating reactor control room aids such as Safety Parameter Displays and Janus Predictive Displays

  8. Investigating dislocation motion through a field of solutes with atomistic simulations and reaction rate theory

    International Nuclear Information System (INIS)

    Saroukhani, S.; Warner, D.H.

    2017-01-01

    The rate of thermally activated dislocation motion across a field of solutes is studied using traditional and modern atomistically informed rate theories. First, the accuracy of popular variants of the Harmonic Transition State Theory, as the most common approach, is examined by comparing predictions to direct MD simulations. It is shown that HTST predictions are grossly inaccurate due to the anharmonic effect of thermal softening. Next, the utility of the Transition Interface Sampling was examined as the method was recently shown to be effective for predicting the rate of dislocation-precipitate interactions. For dislocation-solute interactions studied here, TIS is found to be accurate only when the dislocation overcomes multiple obstacles at a time, i.e. jerky motion, and it is inaccurate in the unpinning regime where the energy barrier is of diffusive nature. It is then shown that the Partial Path TIS method - designed for diffusive barriers - provides accurate predictions in the unpinning regime. The two methods are then used to study the temperature and load dependence of the rate. It is shown that Meyer-Neldel (MN) rule prediction of the entropy barrier is not as accurate as it is in the case of dislocation-precipitate interactions. In response, an alternative model is proposed that provides an accurate prediction of the entropy barrier. This model can be combined with TST to offer an attractively simple rate prediction approach. Lastly, (PP)TIS is used to predict the Strain Rate Sensitivity (SRS) factor at experimental strain rates and the predictions are compared to experimental values.

  9. Mechanism of pitting corrosion prevention by nitrite in carbon steel exposed to dilute salt solutions. 1998 annual progress report

    International Nuclear Information System (INIS)

    Zapp, P.E.; Zee, J. van.

    1998-01-01

    'The overall goal of this project is to develop a fundamental understanding of the role of nitrite in preventing the breakdown of protective oxide(s) on carbon steel and the onset of pitting. Pitting corrosion of carbon steel exposed to dilute alkaline salt solutions can be induced by nitrate, sulfate, and chloride ions and is prevented by sufficient concentration of nitrite. A significant example of this material/electrolyte system is the storage and processing of DOE''s high-level radioactive liquid waste in carbon steel tanks. Added nitrite in the waste has a considerable downstream impact on the immobilization of the waste in a stable glass form. Waste tank integrity and glass production efficiency may benefit from the fundamental understanding of nitrite''s role in preventing pitting. This report summarizes progress after approximately six months of effort in this three-year EMSP project. Initial experimental and theoretical work has focused on the electrochemical behavior of carbon steel in simplified non-radioactive solutions that simulate complex dilute radioactive waste solutions. These solutions contain corrosion-inducing species such as nitrate and chloride and the corrosion-inhibiting nitrite at moderately alkaline pHs. The electrochemical behavior of interest here is that of the open-circuit potential of the steel specimen at equilibrium in the experimental electrolyte and the measures of the steel''s passivity and passivity breakdown.'

  10. Multiphasic modeling of charged solute transport across articular cartilage: Application of multi-zone finite-bath model.

    Science.gov (United States)

    Arbabi, Vahid; Pouran, Behdad; Weinans, Harrie; Zadpoor, Amir A

    2016-06-14

    Charged and uncharged solutes penetrate through cartilage to maintain the metabolic function of chondrocytes and to possibly restore or further breakdown the cartilage tissue in different stages of osteoarthritis. In this study the transport of charged solutes across the various zones of cartilage was quantified, taken into account the physicochemical interactions between the solute and the cartilage constituents. A multiphasic finite-bath finite element (FE) model was developed to simulate equine cartilage diffusion experiments that used a negatively charged contrast agent (ioxaglate) in combination with serial micro-computed tomography (micro-CT) to measure the diffusion. By comparing the FE model with the experimental data both the diffusion coefficient of ioxaglate and the fixed charge density (FCD) were obtained. In the multiphasic model, cartilage was divided into multiple (three) zones to help understand how diffusion coefficient and FCD vary across cartilage thickness. The direct effects of charged solute-FCD interaction on diffusion were investigated by comparing the diffusion coefficients derived from the multiphasic and biphasic-solute models. We found a relationship between the FCD obtained by the multiphasic model and ioxaglate partitioning obtained from micro-CT experiments. Using our multi-zone multiphasic model, diffusion coefficient of the superficial zone was up to ten-fold higher than that of the middle zone, while the FCD of the middle zone was up to almost two-fold higher than that of the superficial zone. In conclusion, the developed finite-bath multiphasic model provides us with a non-destructive method by which we could obtain both diffusion coefficient and FCD of different cartilage zones. The outcomes of the current work will also help understand how charge of the bath affects the diffusion of a charged molecule and also predict the diffusion behavior of a charged solute across articular cartilage. Copyright © 2016 Elsevier Ltd. All

  11. Stress concentration during pellet cladding interaction: Comparison of closed-form solutions with 2D(r,θ) finite element simulations

    International Nuclear Information System (INIS)

    Sercombe, Jérôme; Masson, Renaud; Helfer, Thomas

    2013-01-01

    Highlights: • This paper presents closed-formed solutions concerning pellet cladding interaction. • First, the opening of a radial crack in a pellet fragment is estimated. • Second, the stresses in the cladding in front of the pellet crack are calculated. • The closed-formed solutions are found in good agreement with 2D FE simulations. • They are then used in the fuel code ALCYONE to model PCI during power ramps. -- Abstract: This paper presents two closed-form solutions that can be used to enrich the mechanical description of fuel pellets and cladding behavior in standard one-dimensional based fuel performance codes. The first one is concerned with the estimation of the opening of a radial crack in a pellet fragment induced by the radial thermal gradient in the pellet and limited by the pellet-clad contact pressure. The second one describes the stress distribution in a cladding bore in front of an opening pellet crack. A linear angular variation of the pellet-clad contact pressure and a constant prescribed radial displacement are considered. The closed-form solutions are checked by comparison to independent finite element models of the pellet fragment and of the cladding. Their ability to describe non-axisymmetric displacement and stress fields during loading histories representative of base irradiation and power ramps is then demonstrated by cross-comparison with the 2D pellet fragment-cladding model of the multi-dimensional fuel performance code ALCYONE. The calculated radial crack opening profiles at different times and the hoop stress concentration in the cladding at the top of the ramp are found in good agreement with ALCYONE

  12. Solution of diffusion equation in deformable spheroids

    Energy Technology Data Exchange (ETDEWEB)

    Ayyoubzadeh, Seyed Mohsen [Department of Energy Engineering, Sharif University of Technology, Tehran (Iran, Islamic Republic of); Safari, Mohammad Javad, E-mail: iFluka@gmail.com [Department of Energy Engineering, Sharif University of Technology, Tehran (Iran, Islamic Republic of); Vosoughi, Naser [Department of Energy Engineering, Sharif University of Technology, Tehran (Iran, Islamic Republic of)

    2011-05-15

    Research highlights: > Developing an explicit solution for the diffusion equation in spheroidal geometry. > Proving an orthogonality relation for spheroidal eigenfunctions. > Developing a relation for the extrapolation distance in spheroidal geometry. > Considering the sphere and slab as limiting cases for a spheroid. > Cross-validation of the analytical solution with Monte Carlo simulations. - Abstract: The time-dependent diffusion of neutrons in a spheroid as a function of the focal distance has been studied. The solution is based on an orthogonal basis and an extrapolation distanced related boundary condition for the spheroidal geometry. It has been shown that spheres and disks are two limiting cases for the spheroids, for which there is a smooth transition for the systems properties between these two limits. Furthermore, it is demonstrated that a slight deformation from a sphere does not affect the fundamental mode properties, to the first order. The calculations for both multiplying and non-multiplying media have been undertaken, showing good agreement with direct Monte Carlo simulations.

  13. HALO EXPANSION IN COSMOLOGICAL HYDRO SIMULATIONS: TOWARD A BARYONIC SOLUTION OF THE CUSP/CORE PROBLEM IN MASSIVE SPIRALS

    Energy Technology Data Exchange (ETDEWEB)

    Maccio, A. V.; Stinson, G. [Max-Planck-Institut fuer Astronomie, 69117 Heidelberg (Germany); Brook, C. B.; Gibson, B. K. [University of Central Lancashire, Jeremiah Horrocks Institute for Astrophysics and Supercomputing, Preston PR1 2HE (United Kingdom); Wadsley, J.; Couchman, H. M. P. [Department of Physics and Astronomy, McMaster University, Hamilton, Ontario, L8S 4M1 (Canada); Shen, S. [Department of Astronomy and Astrophysics, University of California Santa Cruz, Santa Cruz, CA 95064 (United States); Quinn, T., E-mail: maccio@mpia.de, E-mail: stinson@mpia.de [Astronomy Department, University of Washington, Seattle, WA 98195-1580 (United States)

    2012-01-15

    A clear prediction of the cold dark matter (CDM) model is the existence of cuspy dark matter halo density profiles on all mass scales. This is not in agreement with the observed rotation curves of spiral galaxies, challenging on small scales the otherwise successful CDM paradigm. In this work we employ high-resolution cosmological hydrodynamical simulations to study the effects of dissipative processes on the inner distribution of dark matter in Milky Way like objects (M Almost-Equal-To 10{sup 12} M{sub Sun }). Our simulations include supernova feedback, and the effects of the radiation pressure of massive stars before they explode as supernovae. The increased stellar feedback results in the expansion of the dark matter halo instead of contraction with respect to N-body simulations. Baryons are able to erase the dark matter cuspy distribution, creating a flat, cored, dark matter density profile in the central several kiloparsecs of a massive Milky-Way-like halo. The profile is well fit by a Burkert profile, with fitting parameters consistent with the observations. In addition, we obtain flat rotation curves as well as extended, exponential stellar disk profiles. While the stellar disk we obtain is still partially too thick to resemble the Milky Way thin disk, this pilot study shows that there is enough energy available in the baryonic component to alter the dark matter distribution even in massive disk galaxies, providing a possible solution to the long-standing problem of cusps versus cores.

  14. Heterogeneous precipitation of niobium carbide in the ferrite by Monte Carlo simulations

    International Nuclear Information System (INIS)

    Hin, C.

    2005-12-01

    The precipitation of niobium carbides in industrial steels is commonly used to control the recrystallization process or the amount of interstitial atoms in solid solution. It is then important to understand the precipitation kinetics and especially the competition between homogeneous and heterogeneous precipitation, since both of them have been observed experimentally, depending on they alloy composition, microstructure and thermal treatments. We propose Monte Carlo simulations of NbC precipitation in □-iron, based on a simple atomic description of the main parameters which control the kinetic pathway: - Realistic diffusion properties, with a rapid diffusion of C atoms by interstitial jumps and a slower diffusion of Fe and Nb atoms by vacancy jumps; - A model of grain boundaries which reproduces the segregation properties of Nb and C; - A model of dislocation which interacts with solute atoms through local segregation energies and long range elastic field; - A point defect source which drives the vacancy concentration towards its equilibrium value. Depending on the precipitation conditions, Monte Carlo simulations predict different kinetic behaviors, including a transient precipitation of metastable carbides, an early segregation stage of C, wetting phenomena at grain boundaries and on dislocations and a competition between homogeneous and heterogeneous NbC precipitation. Concerning the last point, we highlight that long range elastic field due to dislocation favors clearly the heterogeneous precipitation on dislocations. To understand this effect, we have developed a heterogeneous nucleation model including the calculation of the local concentration of solute atoms around the dislocation, the change of the solubility limit relative to the solubility limit in bulk and the energy of precipitates in an elastic field. We have concluded that elastic field favors the heterogeneous precipitation through the fall in nucleation barrier. (author)

  15. Molecular dynamics simulations of the adsorption of DNA segments onto graphene oxide

    International Nuclear Information System (INIS)

    Chen, Junlang; Chen, Shude; Chen, Liang; Wang, Yu

    2014-01-01

    Molecular dynamics simulations were performed to investigate the dynamic process of DNA segments’ adsorption on graphene oxide (GO) in aqueous solution. We find that DNA segments finally ‘stand on’ GO’s surface. Due to energy penalty and electrostatic repulsion, DNA segments cannot lie on the surface of GO with their helical axes parallel to GO’s surface. Both π–π stacking and electrostatic interactions contribute to their binding affinity between the contacting basepair and GO. The results are of great importance to understand the interactions between DNA segments and GO. (paper)

  16. Cryogenic process simulation

    International Nuclear Information System (INIS)

    Panek, J.; Johnson, S.

    1994-01-01

    Combining accurate fluid property databases with a commercial equation-solving software package running on a desktop computer allows simulation of cryogenic processes without extensive computer programming. Computer simulation can be a powerful tool for process development or optimization. Most engineering simulations to date have required extensive programming skills in languages such as Fortran, Pascal, etc. Authors of simulation code have also usually been responsible for choosing and writing the particular solution algorithm. This paper describes a method of simulating cryogenic processes with a commercial software package on a desktop personal computer that does not require these traditional programming tasks. Applications include modeling of cryogenic refrigerators, heat exchangers, vapor-cooled power leads, vapor pressure thermometers, and various other engineering problems

  17. Molecular Dynamics Simulation of High Density DNA Arrays

    Directory of Open Access Journals (Sweden)

    Rudolf Podgornik

    2018-01-01

    Full Text Available Densely packed DNA arrays exhibit hexagonal and orthorhombic local packings, as well as a weakly first order transition between them. While we have some understanding of the interactions between DNA molecules in aqueous ionic solutions, the structural details of its ordered phases and the mechanism governing the respective phase transitions between them remains less well understood. Since at high DNA densities, i.e., small interaxial spacings, one can neither neglect the atomic details of the interacting macromolecular surfaces nor the atomic details of the intervening ionic solution, the atomistic resolution is a sine qua non to properly describe and analyze the interactions between DNA molecules. In fact, in order to properly understand the details of the observed osmotic equation of state, one needs to implement multiple levels of organization, spanning the range from the molecular order of DNA itself, the possible ordering of counterions, and then all the way to the induced molecular ordering of the aqueous solvent, all coupled together by electrostatic, steric, thermal and direct hydrogen-bonding interactions. Multiscale simulations therefore appear as singularly suited to connect the microscopic details of this system with its macroscopic thermodynamic behavior. We review the details of the simulation of dense atomistically resolved DNA arrays with different packing symmetries and the ensuing osmotic equation of state obtained by enclosing a DNA array in a monovalent salt and multivalent (spermidine counterions within a solvent permeable membrane, mimicking the behavior of DNA arrays subjected to external osmotic stress. By varying the DNA density, the local packing symmetry, and the counterion type, we are able to analyze the osmotic equation of state together with the full structural characterization of the DNA subphase, the counterion distribution and the solvent structural order in terms of its different order parameters and

  18. In Search of Solutions

    DEFF Research Database (Denmark)

    Ørding Olsen, Anders

    when pursuing minor performance improvements in existing technologies. However, reliance on internal knowledge sources carries a risk of organizational inertia related to problem understanding and solution development in the shape of path-dependencies and preferences for exploitation and reapplication...... of existing knowledge. Such inertia may imbue innovation processes related to the development of new technologies with reduced novelty and an inability to recognize alternative and potentially more attractive solutions. As a result, over-reliance on internal knowledge sources is likely to inhibit the ability...

  19. Molecular Effects of Concentrated Solutes on Protein Hydration, Dynamics, and Electrostatics.

    Science.gov (United States)

    Abriata, Luciano A; Spiga, Enrico; Peraro, Matteo Dal

    2016-08-23

    Most studies of protein structure and function are performed in dilute conditions, but proteins typically experience high solute concentrations in their physiological scenarios and biotechnological applications. High solute concentrations have well-known effects on coarse protein traits like stability, diffusion, and shape, but likely also perturb other traits through finer effects pertinent at the residue and atomic levels. Here, NMR and molecular dynamics investigations on ubiquitin disclose variable interactions with concentrated solutes that lead to localized perturbations of the protein's surface, hydration, electrostatics, and dynamics, all dependent on solute size and chemical properties. Most strikingly, small polar uncharged molecules are sticky on the protein surface, whereas charged small molecules are not, but the latter still perturb the internal protein electrostatics as they diffuse nearby. Meanwhile, interactions with macromolecular crowders are favored mainly through hydrophobic, but not through polar, surface patches. All the tested small solutes strongly slow down water exchange at the protein surface, whereas macromolecular crowders do not exert such strong perturbation. Finally, molecular dynamics simulations predict that unspecific interactions slow down microsecond- to millisecond-timescale protein dynamics despite having only mild effects on pico- to nanosecond fluctuations as corroborated by NMR. We discuss our results in the light of recent advances in understanding proteins inside living cells, focusing on the physical chemistry of quinary structure and cellular organization, and we reinforce the idea that proteins should be studied in native-like media to achieve a faithful description of their function. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  20. Computer simulation of bounded plasmas

    International Nuclear Information System (INIS)

    Lawson, W.S.

    1987-01-01

    The problems of simulating a one-dimensional bounded plasma system using particles in a gridded space are systematically explored and solutions to them are given. Such problems include the injection of particles at the boundaries, the solution of Poisson's equation, and the inclusion of an external circuit between the confining boundaries. A recently discovered artificial cooling effect is explained as being a side-effect of quiet injection, and its potential for causing serious but subtle errors in bounded simulation is noted. The methods described in the first part of the thesis are then applied to the simulation of an extension of the Pierce diode problem, specifically a Pierce diode modified by an external circuit between the electrodes. The results of these simulations agree to high accuracy with theory when a theory exists, and also show some interesting chaotic behavior in certain parameter regimes. The chaotic behavior is described in detail

  1. Overview of the Tusas Code for Simulation of Dendritic Solidification

    Energy Technology Data Exchange (ETDEWEB)

    Trainer, Amelia J. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Newman, Christopher Kyle [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Francois, Marianne M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-01-07

    The aim of this project is to conduct a parametric investigation into the modeling of two dimensional dendrite solidification, using the phase field model. Specifically, we use the Tusas code, which is for coupled heat and phase-field simulation of dendritic solidification. Dendritic solidification, which may occur in the presence of an unstable solidification interface, results in treelike microstructures that often grow perpendicular to the rest of the growth front. The interface may become unstable if the enthalpy of the solid material is less than that of the liquid material, or if the solute is less soluble in solid than it is in liquid, potentially causing a partition [1]. A key motivation behind this research is that a broadened understanding of phase-field formulation and microstructural developments can be utilized for macroscopic simulations of phase change. This may be directly implemented as a part of the Telluride project at Los Alamos National Laboratory (LANL), through which a computational additive manufacturing simulation tool is being developed, ultimately to become part of the Advanced Simulation and Computing Program within the U.S. Department of Energy [2].

  2. Simulation Modeling by Classification of Problems: A Case of Cellular Manufacturing

    International Nuclear Information System (INIS)

    Afiqah, K N; Mahayuddin, Z R

    2016-01-01

    Cellular manufacturing provides good solution approach to manufacturing area by applying Group Technology concept. The evolution of cellular manufacturing can enhance performance of the cell and to increase the quality of the product manufactured but it triggers other problem. Generally, this paper highlights factors and problems which emerge commonly in cellular manufacturing. The aim of the research is to develop a thorough understanding of common problems in cellular manufacturing. A part from that, in order to find a solution to the problems exist using simulation technique, this classification framework is very useful to be adapted during model building. Biology evolution tool was used in the research in order to classify the problems emerge. The result reveals 22 problems and 25 factors using cladistic technique. In this research, the expected result is the cladogram established based on the problems in cellular manufacturing gathered. (paper)

  3. Simulation and similarity using models to understand the world

    CERN Document Server

    Weisberg, Michael

    2013-01-01

    In the 1950s, John Reber convinced many Californians that the best way to solve the state's water shortage problem was to dam up the San Francisco Bay. Against massive political pressure, Reber's opponents persuaded lawmakers that doing so would lead to disaster. They did this not by empirical measurement alone, but also through the construction of a model. Simulation and Similarity explains why this was a good strategy while simultaneously providing an account of modeling and idealization in modern scientific practice. Michael Weisberg focuses on concrete, mathematical, and computational models in his consideration of the nature of models, the practice of modeling, and nature of the relationship between models and real-world phenomena. In addition to a careful analysis of physical, computational, and mathematical models, Simulation and Similarity offers a novel account of the model/world relationship. Breaking with the dominant tradition, which favors the analysis of this relation through logical notions suc...

  4. Understanding the mechanisms of amorphous creep through molecular simulation.

    Science.gov (United States)

    Cao, Penghui; Short, Michael P; Yip, Sidney

    2017-12-26

    Molecular processes of creep in metallic glass thin films are simulated at experimental timescales using a metadynamics-based atomistic method. Space-time evolutions of the atomic strains and nonaffine atom displacements are analyzed to reveal details of the atomic-level deformation and flow processes of amorphous creep in response to stress and thermal activations. From the simulation results, resolved spatially on the nanoscale and temporally over time increments of fractions of a second, we derive a mechanistic explanation of the well-known variation of creep rate with stress. We also construct a deformation map delineating the predominant regimes of diffusional creep at low stress and high temperature and deformational creep at high stress. Our findings validate the relevance of two original models of the mechanisms of amorphous plasticity: one focusing on atomic diffusion via free volume and the other focusing on stress-induced shear deformation. These processes are found to be nonlinearly coupled through dynamically heterogeneous fluctuations that characterize the slow dynamics of systems out of equilibrium.

  5. Thermal and Physical Property Determinations for Ionsiv IE-911 Crystalline Silicotitanate and Savannah River Site Waste Simulant Solutions

    International Nuclear Information System (INIS)

    Bostick, D.T.; Steele, W.V.

    1999-01-01

    This document describes physical and thermophysical property determinations that were made in order to resolve questions associated with the decontamination of Savannah River Site (SRS) waste streams using ion exchange on crystalline silicotitanate (CST). The research will aid in the understanding of potential issues associated with cooling of feed streams within SRS waste treatment processes. Toward this end, the thermophysical properties of engineered CST, manufactured under the trade name, Ionsivereg s ign IE-911 by UOP, Mobile, AL, were determined. The heating profiles of CST samples from several manufacturers' production runs were observed using differential scanning calorimetric (DSC) measurements. DSC data were obtained over the region of 10 to 215 C to check for the possibility of a phase transition or any other enthalpic event in that temperature region. Finally, the heat capacity, thermal conductivity, density, viscosity, and salting-out point were determined for SRS waste simulants designated as Average, High NO 3 - and High OH - simulants

  6. A simulation study of CS2 solutions in two related ionic liquids with dications and monocations

    Science.gov (United States)

    Lynden-Bell, R. M.; Quitevis, E. L.

    2018-05-01

    Atomistic simulations of solutions of CS2 in an ionic liquid, [C8(C1im)2 ] [NTf2]2, with a divalent cation and in the corresponding ionic liquid with a monovalent cation, [C4C1im][NTf2], were carried out. The low-frequency librational density of states of the CS2 was of particular interest in view of recent optical heterodyne-detected Raman-induced Kerr effect spectroscopy (OHD-RIKES). Compared to the monocation ionic liquid, the maximum shifts to higher frequencies in the dication ionic liquid under ambient conditions, but was found to be significantly pressure-dependent. CS2 molecules lie above and below the plane of the imidazolium rings and found to be close to the butyl tails of the monocation. The diffusion rates and embedding energies of solvent ions and CS2 in the two ionic liquids were measured.

  7. Analytical solution to the coupled evolution of multidimensional NMR data

    International Nuclear Information System (INIS)

    Mueller, Geoffrey A.

    2009-01-01

    A substantial time savings in the collection of multidimensional NMR data can be achieved by coupling the evolution of nuclei in the indirect dimensions. In order to save time, the sampling of the indirect dimensions is inherently incomplete. Therefore, many algorithms and samplings schemes have been developed aimed at separating the coevolved frequencies into analyzable data with limited artifacts. This paper extends the use of circulant matrices to describe coupled evolution with convolutions. By understanding the data in terms of convolutions, there is an exact solution to the inversion problem of extracting the orthogonal vectors from the coupled dimensions. Previously, this inversion problem has been solved using peak coordinates extracted from spectra. In contrast, the method described here uses spectra directly. This solution suggests a simple sampling scheme of collecting N orthogonal spectra, and N + 1 projections at specific projection angles, however, the theory developed can be extended generally to arbitrary projection angles. The circulant matrix methodology is demonstrated for simulated and real data. Further, an algorithm for separating overlapped signals in the detected dimension is presented. The algorithm involves the forward calculation of the coupled spectra from the orthogonal spectra, followed by back calculation of the orthogonal spectra from the coupled spectra, thus permitting rigorous cross-validation. This algorithm is shown to be robust in that erroneous solutions give rise to large artifacts

  8. Modeling solute transport in a heterogeneous unsaturated porous medium under dynamic boundary conditions on different spatial scales

    Science.gov (United States)

    Cremer, Clemens; Neuweiler, Insa; Bechtold, Michel

    2013-04-01

    Understanding transport of solutes/contaminants through unsaturated soil in the shallow subsurface is vital to assess groundwater quality, nutrient cycling or to plan remediation projects. Alternating precipitation and evaporation conditions causing upward and downward flux with differing flow paths, changes in saturation and related structural heterogeneity make the description of transport in the unsaturated zone near the soil-surface a complex problem. Preferential flow paths strongly depend, among other things, on the saturation of a medium. Recent studies (e.g. Bechtold et al., 2011) showed lateral flow and solute transport during evaporation conditions (upward flux) in vertically layered sand columns. Results revealed that during evaporation water and solute are redistributed laterally from coarse to fine media deeper in the soil, and towards zones of lowest hydraulic head near to the soil surface. These zones at the surface can be coarse or fine grained depending on saturation status and evaporation flux. However, if boundary conditions are reversed and precipitation is applied, the flow field is not reversed in the same manner, resulting in entirely different transport patterns for downward and upward flow. Therefore, considering net-flow rates alone is misleading when describing transport in the shallow unsaturated zone. In this contribution, we analyze transport of a solute in the shallow subsurface to assess effects resulting from the superposition of heterogeneous soil structures and dynamic flow conditions on various spatial scales. Two-dimensional numerical simulations of unsaturated flow and transport in heterogeneous porous media under changing boundary conditions are carried out using a finite-volume code coupled to a particle tracking algorithm to quantify solute transport and leaching rates. In order to validate numerical simulations, results are qualitatively compared to those of a physical experiment (Bechtold et al., 2011). Numerical

  9. Understanding Interfacial Alignment in Solution Coated Conjugated Polymer Thin Films

    International Nuclear Information System (INIS)

    Qu, Ge; Zhao, Xikang; Newbloom, Gregory M.; Zhang, Fengjiao; Mohammadi, Erfan

    2017-01-01

    Domain alignment in conjugated polymer thin films can significantly enhance charge carrier mobility. However, the alignment mechanism during meniscus-guided solution coating remains unclear. Furthermore, interfacial alignment has been rarely studied despite its direct relevance and critical importance to charge transport. In this study, we uncover a significantly higher degree of alignment at the top interface of solution coated thin films, using a donor–acceptor conjugated polymer, poly(diketopyrrolopyrrole-co-thiopheneco- thieno[3,2-b]thiophene-co-thiophene) (DPP2T-TT), as the model system. At the molecular level, we observe in-plane π–π stacking anisotropy of up to 4.8 near the top interface with the polymer backbone aligned parallel to the coating direction. The bulk of the film is only weakly aligned with the backbone oriented transverse to coating. At the mesoscale, we observe a well-defined fibril-like morphology at the top interface with the fibril long axis pointing toward the coating direction. Significantly smaller fibrils with poor orientational order are found on the bottom interface, weakly aligned orthogonal to the fibrils on the top interface. The high degree of alignment at the top interface leads to a charge transport anisotropy of up to 5.4 compared to an anisotropy close to 1 on the bottom interface. We attribute the formation of distinct interfacial morphology to the skin-layer formation associated with high Peclet number, which promotes crystallization on the top interface while suppressing it in the bulk. As a result, we further infer that the interfacial fibril alignment is driven by the extensional flow on the top interface arisen from increasing solvent evaporation rate closer to the meniscus front.

  10. High-throughput ab-initio dilute solute diffusion database.

    Science.gov (United States)

    Wu, Henry; Mayeshiba, Tam; Morgan, Dane

    2016-07-19

    We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using experimental and simulated values of host self-diffusivity. We find good agreement with experimental solute diffusion data, obtaining a weighted activation barrier RMS error of 0.176 eV when excluding magnetic solutes in non-magnetic alloys. The compiled database is the largest collection of consistently calculated ab-initio solute diffusion data in the world.

  11. Simulation and the emergency department overcrowding problem

    OpenAIRE

    Nahhas, A.; Awaldi, A.; Reggelin, T.

    2017-01-01

    In this paper, a brief review on the emergency department overcrowding problem and its associated solution methodologies is presented. In addition, a case study of an urgent care center is investigated that demonstrates different simulation-based solution strategies to deal with the Emergency Department overcrowding problem. More precisely, a simulation study is conducted to identify critical aspects and propose possible scenarios to configure an urgent care center. Based on statistical data ...

  12. The theory and simulation of relativistic electron beam transport in the ion-focused regime

    International Nuclear Information System (INIS)

    Swanekamp, S.B.; Holloway, J.P.; Kammash, T.; Gilgenbach, R.M.

    1992-01-01

    Several recent experiments involving relativistic electron beam (REB) transport in plasma channels show two density regimes for efficient transport; a low-density regime known as the ion-focused regime (IFR) and a high-pressure regime. The results obtained in this paper use three separate models to explain the dependency of REB transport efficiency on the plasma density in the IFR. Conditions for efficient beam transport are determined by examining equilibrium solutions of the Vlasov--Maxwell equations under conditions relevant to IFR transport. The dynamic force balance required for efficient IFR transport is studied using the particle-in-cell (PIC) method. These simulations provide new insight into the transient beam front physics as well as the dynamic approach to IFR equilibrium. Nonlinear solutions to the beam envelope are constructed to explain oscillations in the beam envelope observed in the PIC simulations but not contained in the Vlasov equilibrium analysis. A test particle analysis is also developed as a method to visualize equilibrium solutions of the Vlasov equation. This not only provides further insight into the transport mechanism but also illustrates the connections between the three theories used to describe IFR transport. Separately these models provide valuable information about transverse beam confinement; together they provide a clear physical understanding of REB transport in the IFR

  13. Simulation-based education: understanding the socio-cultural complexity of a surgical training 'boot camp'.

    Science.gov (United States)

    Cleland, Jennifer; Walker, Kenneth G; Gale, Michael; Nicol, Laura G

    2016-08-01

    The focus of simulation-based education (SBE) research has been limited to outcome and effectiveness studies. The effect of social and cultural influences on SBE is unclear and empirical work is lacking. Our objective in this study was to explore and understand the complexity of context and social factors at a surgical boot camp (BC). A rapid ethnographic study, employing the theoretical lenses of complexity and activity theory and Bourdieu's concept of 'capital', to better understand the socio-cultural influences acting upon, and during, two surgical BCs, and their implications for SBE. Over two 4-day BCs held in Scotland, UK, an observer and two preceptors conducted 81 hours of observations, 14 field interviews and 11 formal interviews with faculty members (n = 10, including the lead faculty member, session leaders and junior faculty members) and participants (n = 19 core surgical trainees and early-stage residents). Data collection and inductive analysis for emergent themes proceeded iteratively. This paper focuses on three analytical themes. First, the complexity of the surgical training system and wider health care education context, and how this influenced the development of the BC. Second, participants' views of the BC as a vehicle not just for learning skills but for gaining 'insider information' on how best to progress in surgical training. Finally, the explicit aim of faculty members to use the Scottish Surgical Bootcamp to welcome trainees and residents into the world of surgery, and how this occurred. To the best of our knowledge, this is the first empirical study of a surgical BC that takes a socio-cultural approach to exploring and understanding context, complexities, uncertainties and learning associated with one example of SBE. Our findings suggest that a BC is as much about social and cultural processes as it is about individual, cognitive and acquisitive learning. Acknowledging this explicitly will help those planning similar enterprises and

  14. An iterative method for hydrodynamic interactions in Brownian dynamics simulations of polymer dynamics

    Science.gov (United States)

    Miao, Linling; Young, Charles D.; Sing, Charles E.

    2017-07-01

    Brownian Dynamics (BD) simulations are a standard tool for understanding the dynamics of polymers in and out of equilibrium. Quantitative comparison can be made to rheological measurements of dilute polymer solutions, as well as direct visual observations of fluorescently labeled DNA. The primary computational challenge with BD is the expensive calculation of hydrodynamic interactions (HI), which are necessary to capture physically realistic dynamics. The full HI calculation, performed via a Cholesky decomposition every time step, scales with the length of the polymer as O(N3). This limits the calculation to a few hundred simulated particles. A number of approximations in the literature can lower this scaling to O(N2 - N2.25), and explicit solvent methods scale as O(N); however both incur a significant constant per-time step computational cost. Despite this progress, there remains a need for new or alternative methods of calculating hydrodynamic interactions; large polymer chains or semidilute polymer solutions remain computationally expensive. In this paper, we introduce an alternative method for calculating approximate hydrodynamic interactions. Our method relies on an iterative scheme to establish self-consistency between a hydrodynamic matrix that is averaged over simulation and the hydrodynamic matrix used to run the simulation. Comparison to standard BD simulation and polymer theory results demonstrates that this method quantitatively captures both equilibrium and steady-state dynamics after only a few iterations. The use of an averaged hydrodynamic matrix allows the computationally expensive Brownian noise calculation to be performed infrequently, so that it is no longer the bottleneck of the simulation calculations. We also investigate limitations of this conformational averaging approach in ring polymers.

  15. Cold Dissolved Saltcake Waste Simulant Development, Preparation, and Analysis

    International Nuclear Information System (INIS)

    Rassat, Scot D.; Mahoney, Lenna A.; Russell, Renee L.; Bryan, Samuel A.; Sell, Rachel L.

    2003-01-01

    CH2M HILL Hanford Group, Inc. is identifying and developing supplemental process technologies to accelerate the Hanford tank waste cleanup mission. Bulk vitrification, containerized grout, and steam reforming are three technologies under consideration for treatment of the radioactive saltcake wastes in 68 single-shell tanks. To support development and testing of these technologies, Pacific Northwest National Laboratory (PNNL) was tasked with developing a cold dissolved saltcake simulant formulation to be representative of an actual saltcake waste stream, preparing 25- and 100-L batches of the simulant, and analyzing the composition of the batches to ensure conformance to formulation targets. Lacking a defined composition for dissolved actual saltcake waste, PNNL used available tank waste composition information and an equilibrium chemistry model (Environmental Simulation Program [ESP(trademark)]) to predict the concentrations of analytes in solution. Observations of insoluble solids in initial laboratory preparations for the model-predicted formulation prompted reductions in the concentration of phosphate and silicon in the final simulant formulation. The analytical results for the 25- and 100-L simulant batches, prepared by an outside vendor to PNNL specifications, agree within the expected measurement accuracy (∼10%) of the target concentrations and are highly consistent for replicate measurements, with a few minor exceptions. In parallel with the production of the 2nd simulant batch (100-L), a 1-L laboratory control sample of the same formulation was carefully prepared at PNNL to serve as an analytical standard. The instrumental analyses indicate that the vendor prepared batches of solution adequately reflect the as-formulated simulant composition. In parallel with the simulant development effort, a nominal 5-M (molar) sodium actual waste solution was prepared at the Hanford Site from a limited number of tank waste samples. Because this actual waste solution w

  16. Apertureless SNOM study on gold nanoparticles: Experiments and simulations

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Weizhe; Kimel, Alexey; Kirilyuk, Andrei; Rasing, Theo [Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands)

    2010-08-15

    Gold nanoparticles (about 10 nm in diameter) are investigated by an apertureless (or scattering-type) scanning near-field optical microscope (aSNOM) at 633 nm and a negative optical amplitude signal contrast is observed. To understand the size effect and the interactions between light, tip, and sample, an analytical solution is obtained by adopting a model considering the tip as a point dipole. This model successfully shows the contrast reversal measured in experiments. Some important aspects, however, are neglected by the quasistatic dipole model. Thus, three-dimensional (3D) numerical calculations by a finite integration technique are applied to study the interactions between tip apex, gold nanoparticle, and the substrate surface. The simulated near-field and far-field results help us not only to understand the experimentally acquired aSNOM images but also to investigate the complicated tip-particle-surface interactions. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  17. Simulation study of the initial crystallization processes of poly(3-hexylthiophene) in solution: ordering dynamics of main chains and side chains.

    Science.gov (United States)

    Takizawa, Yuumi; Shimomura, Takeshi; Miura, Toshiaki

    2013-05-23

    We study the initial nucleation dynamics of poly(3-hexylthiophene) (P3HT) in solution, focusing on the relationship between the ordering process of main chains and that of side chains. We carried out Langevin dynamics simulation and found that the initial nucleation processes consist of three steps: the ordering of ring orientation, the ordering of main-chain vectors, and the ordering of side chains. At the start, the normal vectors of thiophene rings aligned in a very short time, followed by alignment of main-chain end-to-end vectors. The flexible side-chain ordering took almost 5 times longer than the rigid-main-chain ordering. The simulation results indicated that the ordering of side chains was induced after the formation of the regular stack structure of main chains. This slow ordering dynamics of flexible side chains is one of the factors that cause anisotropic nuclei growth, which would be closely related to the formation of nanofiber structures without external flow field. Our simulation results revealed how the combined structure of the planar and rigid-main-chain backbones and the sparse flexible side chains lead to specific ordering behaviors that are not observed in ordinary linear polymer crystallization processes.

  18. Decontamination solution development studies

    International Nuclear Information System (INIS)

    Allen, R.P.; Fetrow, L.K.; Kjarmo, H.E.; Pool, K.H.

    1993-09-01

    This study was conducted for the Westinghouse Hanford Company (WHC) by Pacific Northwest Laboratory (PNL) as part of the Hanford Grout Technology Program (HGTP). The objective of this study was to identify decontamination solutions capable of removing radioactive contaminants and grout from the Grout Treatment Facility (GTF) process equipment and to determine the impact of these solutions on equipment components and disposal options. The reference grout used in this study was prepared with simulated double-shell slurry feed (DSSF) and a dry blend consisting of 40 wt % limestone flour, 28 wt % blast furnace slag, 28 wt % fly ash, and 4 wt % type I/II Portland cement

  19. Distributions of 14 elements on 60 selected absorbers from two simulant solutions (acid-dissolved sludge and alkaline supernate) for Hanford HLW Tank 102-SY

    International Nuclear Information System (INIS)

    Marsh, S.F.; Svitra, Z.V.; Bowen, S.M.

    1993-10-01

    Sixty commercially available or experimental absorber materials were evaluated for partitioning high-level radioactive waste. These absorbers included cation and anion exchange resins, inorganic exchangers, composite absorbers, and a series of liquid extractants sorbed on porous support-beads. The distributions of 14 elements onto each absorber were measured from simulated solutions that represent acid-dissolved sludge and alkaline supernate solutions from Hanford high-level waste (HLW) Tank 102-SY. The selected elements, which represent fission products (Ce, Cs, Sr, Tc, and Y); actinides (U, Pu, and Am); and matrix elements (Cr, Co, Fe, Mn, Zn, and Zr), were traced by radionuclides and assayed by gamma spectrometry. Distribution coefficients for each of the 1680 element/absorber/solution combinations were measured for dynamic contact periods of 30 min, 2 h, and 6 h to provide sorption kinetics information for the specified elements from these complex media. More than 5000 measured distribution coefficients are tabulated

  20. Molecular Simulations of Graphene-Based Electric Double-Layer Capacitors

    Science.gov (United States)

    Kalluri, Raja K.; Konatham, Deepthi; Striolo, Alberto

    2011-03-01

    Towards deploying renewable energy sources it is crucial to develop efficient and cost-effective technologies to store electricity. Traditional batteries are plagued by a number of practical problems that at present limit their widespread applicability. One possible solution is represented by electric double-layer capacitors (EDLCs). To deploy EDLCs at the large scale it is necessary to better understand how electrolytes pack and diffuse within narrow charged pores. We present here simulation results for the concentrated aqueous solutions of NaCl, CsCl, and NaI confined within charged graphene-based porous materials. We discuss how the structure of confined water, the salt concentration, the ions size, and the surface charge density determine the accumulation of electrolytes within the porous network. Our results, compared to data available for bulk systems, are critical for relating macroscopic observations to molecular-level properties of the confined working fluids. Research supported by the Department of Energy.

  1. Calculus problems and solutions

    CERN Document Server

    Ginzburg, Abraham

    2011-01-01

    Ideal for self-instruction as well as for classroom use, this text helps students improve their understanding and problem-solving skills in analysis, analytic geometry, and higher algebra. More than 1,200 problems appear in the text, with concise explanations of the basic notions and theorems to be used in their solution. Many are followed by complete answers; solutions for the others appear at the end of the book. Topics include sequences, functions of a single variable, limit of a function, differential calculus for functions of a single variable, fundamental theorems and applications of dif

  2. Mechatronics ideas, challenges, solutions and applications

    CERN Document Server

    Kaliński, Krzysztof; Szewczyk, Roman; Kaliczyńska, Małgorzata

    2016-01-01

    This book presents recent advances and developments in control, automation, robotics, and measuring techniques. It presents contributions of top experts in the fields, focused on both theory and industrial practice. In particular the book is devoted to new ideas, challenges, solutions and applications of Mechatronics. The particular chapters present a deep analysis of a specific technical problem which is in general followed by a numerical analysis and simulation, and results of an implementation for the solution of a real world problem. The presented theoretical results, practical solutions and guidelines will be useful for both researchers working in the area of engineering sciences and for practitioners solving industrial problems. .

  3. KNOWLEDGE UNDERSTANDING AND ADVANCED SEARCHING

    Directory of Open Access Journals (Sweden)

    R Vidya

    2017-04-01

    Full Text Available It’s a comprehensive fact that millions of people around the world surf the Internet for want of answers for their questions. Generally, the questions are asked in the form of Searching or direct questions which follow perfect ontological directions. It is important that the system understands the questions in the right sense and can provide the best answer for all the questions raised in the web forum. One such pragmatic method is required which is expected to provide optimum solution to achieve best answers for questions that not only percepts language but also follows perfect ontological information in accordance with the cyber law. This Proposed Model presents a new dynamic model called Knowledge Understanding and Advance Searching (KUAS that studies the importance of Smart Question Answering with other question answering engines like START and proves to give the optimal solution compared to them.

  4. Topological soliton solutions for some nonlinear evolution equations

    Directory of Open Access Journals (Sweden)

    Ahmet Bekir

    2014-03-01

    Full Text Available In this paper, the topological soliton solutions of nonlinear evolution equations are obtained by the solitary wave ansatz method. Under some parameter conditions, exact solitary wave solutions are obtained. Note that it is always useful and desirable to construct exact solutions especially soliton-type (dark, bright, kink, anti-kink, etc. envelope for the understanding of most nonlinear physical phenomena.

  5. Efficient classical simulation of the Deutsch-Jozsa and Simon's algorithms

    Science.gov (United States)

    Johansson, Niklas; Larsson, Jan-Åke

    2017-09-01

    A long-standing aim of quantum information research is to understand what gives quantum computers their advantage. This requires separating problems that need genuinely quantum resources from those for which classical resources are enough. Two examples of quantum speed-up are the Deutsch-Jozsa and Simon's problem, both efficiently solvable on a quantum Turing machine, and both believed to lack efficient classical solutions. Here we present a framework that can simulate both quantum algorithms efficiently, solving the Deutsch-Jozsa problem with probability 1 using only one oracle query, and Simon's problem using linearly many oracle queries, just as expected of an ideal quantum computer. The presented simulation framework is in turn efficiently simulatable in a classical probabilistic Turing machine. This shows that the Deutsch-Jozsa and Simon's problem do not require any genuinely quantum resources, and that the quantum algorithms show no speed-up when compared with their corresponding classical simulation. Finally, this gives insight into what properties are needed in the two algorithms and calls for further study of oracle separation between quantum and classical computation.

  6. Investigating Solution Convergence in a Global Ocean Model Using a 2048-Processor Cluster of Distributed Shared Memory Machines

    Directory of Open Access Journals (Sweden)

    Chris Hill

    2007-01-01

    Full Text Available Up to 1920 processors of a cluster of distributed shared memory machines at the NASA Ames Research Center are being used to simulate ocean circulation globally at horizontal resolutions of 1/4, 1/8, and 1/16-degree with the Massachusetts Institute of Technology General Circulation Model, a finite volume code that can scale to large numbers of processors. The study aims to understand physical processes responsible for skill improvements as resolution is increased and to gain insight into what resolution is sufficient for particular purposes. This paper focuses on the computational aspects of reaching the technical objective of efficiently performing these global eddy-resolving ocean simulations. At 1/16-degree resolution the model grid contains 1.2 billion cells. At this resolution it is possible to simulate approximately one month of ocean dynamics in about 17 hours of wallclock time with a model timestep of two minutes on a cluster of four 512-way NUMA Altix systems. The Altix systems' large main memory and I/O subsystems allow computation and disk storage of rich sets of diagnostics during each integration, supporting the scientific objective to develop a better understanding of global ocean circulation model solution convergence as model resolution is increased.

  7. Adaptive resolution simulation of an atomistic DNA molecule in MARTINI salt solution

    NARCIS (Netherlands)

    Zavadlav, J.; Podgornik, R.; Melo, M.n.; Marrink, S.j.; Praprotnik, M.

    2016-01-01

    We present a dual-resolution model of a deoxyribonucleic acid (DNA) molecule in a bathing solution, where we concurrently couple atomistic bundled water and ions with the coarse-grained MAR- TINI model of the solvent. We use our fine-grained salt solution model as a solvent in the inner shell

  8. Investigating the Impact of Using a CAD Simulation Tool on Students' Learning of Design Thinking

    Science.gov (United States)

    Taleyarkhan, Manaz; Dasgupta, Chandan; Garcia, John Mendoza; Magana, Alejandra J.

    2018-02-01

    Engineering design thinking is hard to teach and still harder to learn by novices primarily due to the undetermined nature of engineering problems that often results in multiple solutions. In this paper, we investigate the effect of teaching engineering design thinking to freshmen students by using a computer-aided Design (CAD) simulation software. We present a framework for characterizing different levels of engineering design thinking displayed by students who interacted with the CAD simulation software in the context of a collaborative assignment. This framework describes the presence of four levels of engineering design thinking—beginning designer, adept beginning designer, informed designer, adept informed designer. We present the characteristics associated with each of these four levels as they pertain to four engineering design strategies that students pursued in this study—understanding the design challenge, building knowledge, weighing options and making tradeoffs, and reflecting on the process. Students demonstrated significant improvements in two strategies—understanding the design challenge and building knowledge. We discuss the affordances of the CAD simulation tool along with the learning environment that potentially helped students move towards Adept informed designers while pursuing these design strategies.

  9. Coarse-grained simulation of polymer-filler blends

    Science.gov (United States)

    Legters, Gregg; Kuppa, Vikram; Beaucage, Gregory; Univ of Dayton Collaboration; Univ of Cincinnati Collaboration

    The practical use of polymers often relies on additives that improve the property of the mixture. Examples of such complex blends include tires, pigments, blowing agents and other reactive additives in thermoplastics, and recycled polymers. Such systems usually exhibit a complex partitioning of the components. Most prior work has either focused on fine-grained details such as molecular modeling of chains at interfaces, or on coarse, heuristic, trial-and-error approaches to compounding (eg: tire industry). Thus, there is a significant gap in our understanding of how complex hierarchical structure (across several decades in length) develops in these multicomponent systems. This research employs dissipative particle thermodynamics in conjunction with a pseudo-thermodynamic parameter derived from scattering experiments to represent polymer-filler interactions. DPD simulations will probe how filler dispersion and hierarchical morphology develops in these complex blends, and are validated against experimental (scattering) data. The outcome of our approach is a practical solution to compounding issues, based on a mutually validating experimental and simulation methodology. Support from the NSF (CMMI-1636036/1635865) is gratefully acknowledged.

  10. Corrosion behavior of 316 L stainless steel simulated by studying the influence of the species produced in the radiolysis in tritiated aqueous solutions

    International Nuclear Information System (INIS)

    Bellanger, G.

    1991-10-01

    The corrosion of 316 L stainless steel in tritiated aqueous solutions was simulated by studying the influence of species produced or present in the radiolysis in these solutions. The species studied were nitrates, fluorides, nitrites, hydrogen peroxide and components of the steel, as well as the pH. The method used was voltammetry. The corroded or passivated surfaces were examined by scanning electron microscopy and the corrosion rates were determined by measuring the electrochemical impedance. The depletion of the component elements of the stainless steel at the surface was observed by X-ray fluorescence. From our results we propose methods to limit the corrosion in an industrial tritiated water installation by controlling the pH, the oxidation-reduction potential of the water and the voltage of the installation [fr

  11. Periodic solutions of nonautonomous differential systems modeling obesity population

    International Nuclear Information System (INIS)

    Arenas, Abraham J.; Gonzalez-Parra, Gilberto; Jodar, Lucas

    2009-01-01

    In this paper we study the periodic behaviour of the solutions of a nonautonomous model for obesity population. The mathematical model represented by a nonautonomous system of nonlinear ordinary differential equations is used to model the dynamics of obese populations. Numerical simulations suggest periodic behaviour of subpopulations solutions. Sufficient conditions which guarantee the existence of a periodic positive solution are obtained using a continuation theorem based on coincidence degree theory.

  12. Periodic solutions of nonautonomous differential systems modeling obesity population

    Energy Technology Data Exchange (ETDEWEB)

    Arenas, Abraham J. [Departamento de Matematicas y Estadistica, Universidad de Cordoba Monteria (Colombia)], E-mail: aarenas@sinu.unicordoba.edu.co; Gonzalez-Parra, Gilberto [Departamento de Calculo, Universidad de los Andes, Merida (Venezuela, Bolivarian Republic of)], E-mail: gcarlos@ula.ve; Jodar, Lucas [Instituto de Matematica Multidisciplinar, Universidad Politecnica de Valencia Edificio 8G, 2o, 46022 Valencia (Spain)], E-mail: ljodar@imm.upv.es

    2009-10-30

    In this paper we study the periodic behaviour of the solutions of a nonautonomous model for obesity population. The mathematical model represented by a nonautonomous system of nonlinear ordinary differential equations is used to model the dynamics of obese populations. Numerical simulations suggest periodic behaviour of subpopulations solutions. Sufficient conditions which guarantee the existence of a periodic positive solution are obtained using a continuation theorem based on coincidence degree theory.

  13. Early containment of high-alkaline solution simulating low-level radioactive waste stream in clay-bearing blended cement

    International Nuclear Information System (INIS)

    Kruger, A.A.; Olson, R.A.; Tennis, P.D.

    1995-04-01

    Portland cement blended with fly ash and attapulgite clay was mixed with high-alkaline solution simulating low-level radioactive waste stream at a one-to-one weight ratio. Mixtures were adiabatically and isothermally cured at various temperatures and analyzed for phase composition, total alkalinity, pore solution chemistry, and transport properties as measured by impedance spectroscopy. Total alkalinity is characterized by two main drops. The early one corresponds to a rapid removal of phosphorous, aluminum, sodium, and to a lesser extent potassium solution. The second drop from about 10 h to 3 days is mainly associated with the removal of aluminum, silicon, and sodium. Thereafter, the total alkalinity continues descending, but at a lower rate. All pastes display a rapid flow loss that is attributed to an early precipitation of hydrated products. Hemicarbonate appears as early as one hour after mixing and is probably followed by apatite precipitation. However, the former is unstable and decomposes at a rate that is inversely related to the curing temperature. At high temperatures, zeolite appears at about 10 h after mixing. At 30 days, the stabilized crystalline composition Includes zeolite, apatite and other minor amounts of CaCO 3 , quartz, and monosulfate Impedance spectra conform with the chemical and mineralogical data. The normalized conductivity of the pastes shows an early drop, which is followed by a main decrease from about 12 h to three days. At three days, the permeability of the cement-based waste as calculated by Katz-Thompson equation is over three orders of magnitude lower than that of ordinary portland cement paste. However, a further decrease in the calculated permeability is questionable. Chemical stabilization is favorable through incorporation of waste species into apatite and zeolite

  14. The solution of target assignment problem in command and control decision-making behaviour simulation

    Science.gov (United States)

    Li, Ni; Huai, Wenqing; Wang, Shaodan

    2017-08-01

    C2 (command and control) has been understood to be a critical military component to meet an increasing demand for rapid information gathering and real-time decision-making in a dynamically changing battlefield environment. In this article, to improve a C2 behaviour model's reusability and interoperability, a behaviour modelling framework was proposed to specify a C2 model's internal modules and a set of interoperability interfaces based on the C-BML (coalition battle management language). WTA (weapon target assignment) is a typical C2 autonomous decision-making behaviour modelling problem. Different from most WTA problem descriptions, here sensors were considered to be available resources of detection and the relationship constraints between weapons and sensors were also taken into account, which brought it much closer to actual application. A modified differential evolution (MDE) algorithm was developed to solve this high-dimension optimisation problem and obtained an optimal assignment plan with high efficiency. In case study, we built a simulation system to validate the proposed C2 modelling framework and interoperability interface specification. Also, a new optimisation solution was used to solve the WTA problem efficiently and successfully.

  15. Competitive grain growth in directional solidification investigated by phase field simulation

    International Nuclear Information System (INIS)

    Li Junjie; Wang Zhijun; Wang Jincheng; Yang Yujuan

    2012-01-01

    During directional solidification, the competitive dendritic growth between various oriented grains is a key factor to obtain desirable texture. In order to understand the mechanism of competitive dendritic growth, the phase field method was adopted to simulate the microstructure evolution of bicrystal samples. The simulation has well reproduced the whole competitive growth process for both diverging and converging dendrites. In converging case, besides the block of the unfavorably oriented dendrite by the favorably oriented one, the unfavorably oriented dendrite is also able to overgrow the favorable one under the condition of relatively low pulling velocity. This unusual overgrowth is dictated by the solute interaction of the converging dendrite tips. In diverging case, it was found that the grain boundary can be either inclined or parallel to the favorably oriented grain depending on the disposition of two grains.

  16. ToF-SIMS images and spectra of biomimetic calcium silicate-based cements after storage in solutions simulating the effects of human biological fluids

    Science.gov (United States)

    Torrisi, A.; Torrisi, V.; Tuccitto, N.; Gandolfi, M. G.; Prati, C.; Licciardello, A.

    2010-01-01

    ToF-SIMS images were obtained from a section of a tooth, obturated by means of a new calcium-silicate based cement (wTCF) after storage for 1 month in a saline solutions (DPBS), in order to simulate the body fluid effects on the obturation. Afterwards, ToF-SIMS spectra were obtained from model samples, prepared by using the same cement paste, after storage for 1 month and 8 months in two different saline solutions (DPBS and HBSS). ToF-SIMS spectra were also obtained from fluorine-free cement (wTC) samples after storage in HBSS for 1 month and 8 months and used for comparison. It was found that the composition of both the saline solution and the cement influenced the composition of the surface of disks and that longer is the storage greater are the differences. Segregation phenomena occur both on the cement obturation of the tooth and on the surface of the disks prepared by using the same cement. Indirect evidences of formation of new crystalline phases are supplied.

  17. EEG simulation by 2D interconnected chaotic oscillators

    Energy Technology Data Exchange (ETDEWEB)

    Kubany, Adam, E-mail: adamku@bgu.ac.i [Department of Industrial Engineering and Management, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel); Mhabary, Ziv; Gontar, Vladimir [Department of Industrial Engineering and Management, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel)

    2011-01-15

    Research highlights: ANN of 2D interconnected chaotic oscillators is explored for EEG simulation. An inverse problem solution (PRCGA) is proposed. Good matching between the simulated and experimental EEG signals has been achieved. - Abstract: An artificial neuronal network composed by 2D interconnected chaotic oscillators is explored for brain waves (EEG) simulation. For the inverse problem solution a parallel real-coded genetic algorithm (PRCGA) is proposed. In order to conduct thorough comparison between the simulated and target signal characteristics, a spectrum analysis of the signals is undertaken. A good matching between the theoretical and experimental EEG signals has been achieved. Numerical results of calculations are presented and discussed.

  18. EEG simulation by 2D interconnected chaotic oscillators

    International Nuclear Information System (INIS)

    Kubany, Adam; Mhabary, Ziv; Gontar, Vladimir

    2011-01-01

    Research highlights: → ANN of 2D interconnected chaotic oscillators is explored for EEG simulation. → An inverse problem solution (PRCGA) is proposed. → Good matching between the simulated and experimental EEG signals has been achieved. - Abstract: An artificial neuronal network composed by 2D interconnected chaotic oscillators is explored for brain waves (EEG) simulation. For the inverse problem solution a parallel real-coded genetic algorithm (PRCGA) is proposed. In order to conduct thorough comparison between the simulated and target signal characteristics, a spectrum analysis of the signals is undertaken. A good matching between the theoretical and experimental EEG signals has been achieved. Numerical results of calculations are presented and discussed.

  19. Interparticle interactions and structure in nonideal solutions of human serum albumin studied by small-angle neutron scattering and Monte Carlo simulation

    DEFF Research Database (Denmark)

    Sjöberg, B.; Mortensen, K.

    1994-01-01

    of human serum albumin (HSA) up to a concentration of 0.26 g/cm(3) in 1.08 M NaCl. In order to obtain a model for the interactions we have combined the SANS data with results obtained by Monte Carlo simulations where we calculate the structure factor S(Q) and the pair correlation function g......Moderately or highly concentrated nonideal solutions of macromolecules are very important systems e.g. in biology and in many technical processes. In this work we have used the small-angle neutron scattering technique (SANS) to study the interactions and interparticle structure in solutions......(r). The advantage of using the Monte Carlo method is that completely general models for the particle shape and the interactions can be considered. It is found that the SANS data can be explained by a model where the shape of the HSA molecule is approximated by an ellipsoid of revolution with semiaxes a = 6.8 nm...

  20. CFD code verification and the method of manufactured solutions

    International Nuclear Information System (INIS)

    Pelletier, D.; Roache, P.J.

    2002-01-01

    This paper presents the Method of Manufactured Solutions (MMS) for CFD code verification. The MMS provides benchmark solutions for direct evaluation of the solution error. The best benchmarks are exact analytical solutions with sufficiently complex solution structure to ensure that all terms of the differential equations are exercised in the simulation. The MMS provides a straight forward and general procedure for generating such solutions. When used with systematic grid refinement studies, which are remarkably sensitive, the MMS provides strong code verification with a theorem-like quality. The MMS is first presented on simple 1-D examples. Manufactured solutions for more complex problems are then presented with sample results from grid convergence studies. (author)

  1. Ion exchange removal of technetium from salt solutions

    International Nuclear Information System (INIS)

    Walker, D.D.

    1983-01-01

    Ion exchange methods for removing technetium from waste salt solutions have been investigated by the Savannah River Laboratory (SRL). These experiments have shown: Commercially available anion exchange resins show high selectivity and capacity for technetium. In column runs, 150 column volumes of salt solution were passed through an ion exchange column before 50% 99 Tc breakthrough was reached. The technetium can be eluted from the resin with nitric acid. Reducing resins (containing borohydride) work well in simple hydroxide solutions, but not in simulated salt solutions. A mercarbide resin showed a very high selectivity for Tc, but did not work well in column operation

  2. Investigation of processes of interaction relativistic electrons with the solutions of organic dyes

    International Nuclear Information System (INIS)

    Buki, A.Yu.; Gokov, S.P.; Kazarinov, Yu.G.; Kalenik, S.A.; Kasilov, V.I.; Kochetov, S.S.; Makhnenko, P.L.; Mel'nitskiy, I.V.; Tverdohvalov, A.V.; Tsyatsko, V.V.; Shopen, O.A.

    2014-01-01

    Investigation of the processes of interaction of ionizing radiation with complex organic objects can solve a number of fundamental and applied problems in radiation physics, chemistry and biology. In this work we investigated the dose dependence (dose range 1...5MRad) optical density relative concentrations of water, alcohol and glycerine solution following organic dyes: methylene blue - C 16 H 18 N 3 SCl and methyl orange - C 14 H 14 N 3 O 3 SNa, irradiated with an electron beam with an energy of 16MeV. In the analysis of absorption spectra, it was found that water solutions of dyes have less resistance to radiation as compared with the alcohol and glycerol. Also, all solutions of methyl orange less radiation resistant than the methylene blue solution. Analysis of the spectra showed that these relationships are close to linear in the range of doses. To understand the physical and chemical processes occurring in the interaction of relativistic electrons with the studied organic objects were performed the computer simulations of the energy spectra of ions formed due to breaking the chemical bonds of molecules of dye solutions using the program SRIM-2010. The analysis showed that radiation - stimulated chemical processes play a major role in the destruction of the source of organic dye molecules. The remaining processes (interaction of electrons and nuclei, the cascade processes) accounts for about 10% of all molecular breaks.

  3. Effective interactions in lysozyme aqueous solutions: a small-angle neutron scattering and computer simulation study.

    Science.gov (United States)

    Abramo, M C; Caccamo, C; Costa, D; Pellicane, G; Ruberto, R; Wanderlingh, U

    2012-01-21

    We report protein-protein structure factors of aqueous lysozyme solutions at different pH and ionic strengths, as determined by small-angle neutron scattering experiments. The observed upturn of the structure factor at small wavevectors, as the pH increases, marks a crossover between two different regimes, one dominated by repulsive forces, and another one where attractive interactions become prominent, with the ensuing development of enhanced density fluctuations. In order to rationalize such experimental outcome from a microscopic viewpoint, we have carried out extensive simulations of different coarse-grained models. We have first studied a model in which macromolecules are described as soft spheres interacting through an attractive r(-6) potential, plus embedded pH-dependent discrete charges; we show that the uprise undergone by the structure factor is qualitatively predicted. We have then studied a Derjaguin-Landau-Verwey-Overbeek (DLVO) model, in which only central interactions are advocated; we demonstrate that this model leads to a protein-rich/protein-poor coexistence curve that agrees quite well with the experimental counterpart; experimental correlations are instead reproduced only at low pH and ionic strengths. We have finally investigated a third, "mixed" model in which the central attractive term of the DLVO potential is imported within the distributed-charge approach; it turns out that the different balance of interactions, with a much shorter-range attractive contribution, leads in this latter case to an improved agreement with the experimental crossover. We discuss the relationship between experimental correlations, phase coexistence, and features of effective interactions, as well as possible paths toward a quantitative prediction of structural properties of real lysozyme solutions. © 2012 American Institute of Physics

  4. Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction

    International Nuclear Information System (INIS)

    Lehtivarjo, Juuso; Tuppurainen, Kari; Hassinen, Tommi; Laatikainen, Reino; Peräkylä, Mikael

    2012-01-01

    While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein 1 H chemical shifts in which molecular motions, the 4th dimension, were modeled using molecular dynamics (MD) simulations. Although the approach clearly improved the prediction, the X-ray structures and single NMR conformers used in the model cannot be considered fully realistic models of protein in solution. In this work, NMR ensembles (NMRE) were used to expand the conformational space of proteins (e.g. side chains, flexible loops, termini), followed by MD simulations for each conformer to map the local fluctuations. Compared with the non-dynamic model, the NMRE+MD model gave 6–17% lower root-mean-square (RMS) errors for different backbone nuclei. The improved prediction indicates that NMR ensembles with MD simulations can be used to obtain a more realistic picture of protein structures in solutions and moreover underlines the importance of short and long time-scale dynamics for the prediction. The RMS errors of the NMRE+MD model were 0.24, 0.43, 0.98, 1.03, 1.16 and 2.39 ppm for 1 Hα, 1 HN, 13 Cα, 13 Cβ, 13 CO and backbone 15 N chemical shifts, respectively. The model is implemented in the prediction program 4DSPOT, available at http://www.uef.fi/4dspothttp://www.uef.fi/4dspot.

  5. Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction

    Energy Technology Data Exchange (ETDEWEB)

    Lehtivarjo, Juuso, E-mail: juuso.lehtivarjo@uef.fi; Tuppurainen, Kari; Hassinen, Tommi; Laatikainen, Reino [University of Eastern Finland, School of Pharmacy (Finland); Peraekylae, Mikael [University of Eastern Finland, Institute of Biomedicine (Finland)

    2012-03-15

    While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein {sup 1}H chemical shifts in which molecular motions, the 4th dimension, were modeled using molecular dynamics (MD) simulations. Although the approach clearly improved the prediction, the X-ray structures and single NMR conformers used in the model cannot be considered fully realistic models of protein in solution. In this work, NMR ensembles (NMRE) were used to expand the conformational space of proteins (e.g. side chains, flexible loops, termini), followed by MD simulations for each conformer to map the local fluctuations. Compared with the non-dynamic model, the NMRE+MD model gave 6-17% lower root-mean-square (RMS) errors for different backbone nuclei. The improved prediction indicates that NMR ensembles with MD simulations can be used to obtain a more realistic picture of protein structures in solutions and moreover underlines the importance of short and long time-scale dynamics for the prediction. The RMS errors of the NMRE+MD model were 0.24, 0.43, 0.98, 1.03, 1.16 and 2.39 ppm for {sup 1}H{alpha}, {sup 1}HN, {sup 13}C{alpha}, {sup 13}C{beta}, {sup 13}CO and backbone {sup 15}N chemical shifts, respectively. The model is implemented in the prediction program 4DSPOT, available at http://www.uef.fi/4dspothttp://www.uef.fi/4dspot.

  6. Designing Hyper-V solutions

    CERN Document Server

    Grover, Saurabh

    2015-01-01

    This book is aimed at IT admins, consultants, and architects alike who wish to deploy, manage, and maintain Hyper-V solutions in organizations of various sizes. You are expected to have a working knowledge of managing Windows Server and a fair understanding of networking and storage concepts.

  7. Overview: Understanding nucleation phenomena from simulations of lattice gas models

    International Nuclear Information System (INIS)

    Binder, Kurt; Virnau, Peter

    2016-01-01

    Monte Carlo simulations of homogeneous and heterogeneous nucleation in Ising/lattice gas models are reviewed with an emphasis on the general insight gained on the mechanisms by which metastable states decay. Attention is paid to the proper distinction of particles that belong to a cluster (droplet), that may trigger a nucleation event, from particles in its environment, a problem crucial near the critical point. Well below the critical point, the lattice structure causes an anisotropy of the interface tension, and hence nonspherical droplet shapes result, making the treatment nontrivial even within the conventional classical theory of homogeneous nucleation. For temperatures below the roughening transition temperature facetted crystals rather than spherical droplets result. The possibility to find nucleation barriers from a thermodynamic analysis avoiding a cluster identification on the particle level is discussed, as well as the question of curvature corrections to the interfacial tension. For the interpretation of heterogeneous nucleation at planar walls, knowledge of contact angles and line tensions is desirable, and methods to extract these quantities from simulations will be mentioned. Finally, also the problem of nucleation near the stability limit of metastable states and the significance of the spinodal curve will be discussed, in the light of simulations of Ising models with medium range interactions.

  8. LES-ODT Simulations of Turbulent Reacting Shear Layers

    Science.gov (United States)

    Hoffie, Andreas; Echekki, Tarek

    2012-11-01

    Large-eddy simulations (LES) combined with the one-dimensional turbulence (ODT) simulations of a spatially developing turbulent reacting shear layer with heat release and high Reynolds numbers were conducted and compared to results from direct numerical simulations (DNS) of the same configuration. The LES-ODT approach is based on LES solutions for momentum on a coarse grid and solutions for momentum and reactive scalars on a fine ODT grid, which is embedded in the LES computational domain. The shear layer is simulated with a single-step, second-order reaction with an Arrhenius reaction rate. The transport equations are solved using a low Mach number approximation. The LES-ODT simulations yield reasonably accurate predictions of turbulence and passive/reactive scalars' statistics compared to DNS results.

  9. VMware Horizon 6 desktop virtualization solutions

    CERN Document Server

    Cartwright, Ryan; Langone, Jason; Leibovici, Andre

    2014-01-01

    If you are a desktop architect, solution provider, end-user consultant, virtualization engineer, or anyone who wants to learn how to plan and design the implementation of a virtual desktop solution based on Horizon 6, then this book is for you. An understanding of VMware vSphere fundamentals coupled with experience in the installation or administration of a VMware environment would be a plus during reading.

  10. Macroscopic simulation of isotropic permanent magnets

    International Nuclear Information System (INIS)

    Bruckner, Florian; Abert, Claas; Vogler, Christoph; Heinrichs, Frank; Satz, Armin; Ausserlechner, Udo; Binder, Gernot; Koeck, Helmut; Suess, Dieter

    2016-01-01

    Accurate simulations of isotropic permanent magnets require to take the magnetization process into account and consider the anisotropic, nonlinear, and hysteretic material behaviour near the saturation configuration. An efficient method for the solution of the magnetostatic Maxwell equations including the description of isotropic permanent magnets is presented. The algorithm can easily be implemented on top of existing finite element methods and does not require a full characterization of the hysteresis of the magnetic material. Strayfield measurements of an isotropic permanent magnet and simulation results are in good agreement and highlight the importance of a proper description of the isotropic material. - Highlights: • Simulations of isotropic permanent magnets. • Accurate calculation of remanence magnetization and strayfield. • Comparison with strayfield measurements and anisotropic magnet simulations. • Efficient 3D FEM–BEM coupling for solution of Maxwell equations.

  11. Effects of solution chemistry and atmosphere on leaching of alkali borosilicate glass

    International Nuclear Information System (INIS)

    Hermansson, H.P.; Christensen, H.; Clark, D.E.; Werme, L.

    1983-01-01

    The leaching behavior of two alkali-borosilicate glasses containing 9 wt % simulated fission products and 1.6 wt % uranium oxide has been studied. Samples were exposed to one of eight types of leachants including doubly distilled water, simulated ground silicate water, a brine solution, and solutions containing various concentrations of iron, aluminum or sodium maintained at either 25 0 C, 40 0 C or 90 0 C for up to 182 days. The most aggressive leachants were the solutions containing sodium (excluding brine) and simulated ground silicate water. These solutions increased the extent of leaching by a factor of 2 to 3 over that for distilled water for one of the glasses. A partially protective surface film rich in magnesium, potassium, and chlorine was formed on the glasses exposed to the brine solution. In order to evaluate the effects of atmosphere on leaching, samples were also immersed in doubly distilled water over which the relative concentrations of oxygen, nitrogen and carbon dioxide were varied. Increasing the carbon dioxide concentration from 0 to 50% resulted in a factor of 3 increase in the leaching rate

  12. Water and solute transport across the peritoneal membrane.

    Science.gov (United States)

    Morelle, Johann; Devuyst, Olivier

    2015-09-01

    We review the molecular mechanisms of peritoneal transport and discuss how a better understanding of these mechanisms is relevant for dialysis therapy. Peritoneal dialysis involves diffusion and osmosis through the highly vascularized peritoneal membrane. Computer simulations, expression studies and functional analyses in Aqp1 knockout mice demonstrated the critical role of the water channel aquaporin-1 (AQP1) in water removal during peritoneal dialysis. Pharmacologic regulation of AQP1, either through increased expression or gating, is associated with increased water transport in rodent models of peritoneal dialysis. Water transport is impaired during acute peritonitis, despite unchanged expression of AQP1, resulting from the increased microvascular area that dissipates the osmotic gradient across the membrane. In long-term peritoneal dialysis patients, the fibrotic interstitium also impairs water transport, resulting in ultrafiltration failure. Recent data suggest that stroke and drug intoxications might benefit from peritoneal dialysis and could represent novel applications of peritoneal transport in the future. A better understanding of the regulation of osmotic water transport across the peritoneum offers novel insights into the role of water channels in microvascular endothelia, the functional importance of structural changes in the peritoneal interstitium and the transport of water and solutes across biological membranes in general.

  13. Modeling variably saturated subsurface solute transport with MODFLOW-UZF and MT3DMS

    Science.gov (United States)

    Morway, Eric D.; Niswonger, Richard G.; Langevin, Christian D.; Bailey, Ryan T.; Healy, Richard W.

    2013-01-01

    The MT3DMS groundwater solute transport model was modified to simulate solute transport in the unsaturated zone by incorporating the unsaturated-zone flow (UZF1) package developed for MODFLOW. The modified MT3DMS code uses a volume-averaged approach in which Lagrangian-based UZF1 fluid fluxes and storage changes are mapped onto a fixed grid. Referred to as UZF-MT3DMS, the linked model was tested against published benchmarks solved analytically as well as against other published codes, most frequently the U.S. Geological Survey's Variably-Saturated Two-Dimensional Flow and Transport Model. Results from a suite of test cases demonstrate that the modified code accurately simulates solute advection, dispersion, and reaction in the unsaturated zone. Two- and three-dimensional simulations also were investigated to ensure unsaturated-saturated zone interaction was simulated correctly. Because the UZF1 solution is analytical, large-scale flow and transport investigations can be performed free from the computational and data burdens required by numerical solutions to Richards' equation. Results demonstrate that significant simulation runtime savings can be achieved with UZF-MT3DMS, an important development when hundreds or thousands of model runs are required during parameter estimation and uncertainty analysis. Three-dimensional variably saturated flow and transport simulations revealed UZF-MT3DMS to have runtimes that are less than one tenth of the time required by models that rely on Richards' equation. Given its accuracy and efficiency, and the wide-spread use of both MODFLOW and MT3DMS, the added capability of unsaturated-zone transport in this familiar modeling framework stands to benefit a broad user-ship.

  14. Mathematical simulation of the behaviour of the spent organic extractive solution near the injection well area in the case of underground disposal

    International Nuclear Information System (INIS)

    Istomin, A.D.; Noskov, M.D.; Balakhonov, V.G.; Zubkov, A.A.; Egorov, G.F.

    2005-01-01

    A mathematical model is presented of the processes in the collector seam under combined disposal of organic and radioactive wastes in porous geological strata of deep bedding. The model describes filtration, mass transfer, sorption and desorption of radionuclides, radioactive decay, decomposition of organic components and heat transfer. The computer software is developed. The results of simulating the thermal field dynamics, behaviour of the components of the spent organic extractive solution and water radioactive wastes in the collector seam of deep bedding are presented [ru

  15. Simulation of ultrasound propagation in bone

    Science.gov (United States)

    Kaufman, Jonathan J.; Luo, Gangming; Siffert, Robert S.

    2004-10-01

    Ultrasound has been proposed as a means to noninvasively assess bone and, particularly, bone strength and fracture risk, as for example in osteoporosis. Because strength is a function of both mineral density and architecture, ultrasound has the potential to provide more accurate measurement of bone integrity than, for example, with x-ray absorptiometric methods. Although some of this potential has already been realized-a number of clinical devices are presently available-there is still much that is unknown regarding the interaction of ultrasound with bone. Because of the inherent complexity of the propagation medium, few analytic solutions exist with practical application. For this reason, ultrasound simulation techniques have been developed and applied to a number of different problems of interest in ultrasonic bone assessment. Both 2D and 3D simulation results will be presented, including the effects of architecture and density on the received waveform, propagation effects of both cortical and trabecular bone, and the relative contributions of scattering and absorption to attenuation in trabecular bone. The results of these simulation studies should lead to improved understanding and ultimately to more effective clinical devices for ultrasound bone assessment. [This work was supported by The Carroll and Milton Petrie Foundation and by SBIR Grant No. 1R43RR16750 from the National Center for Research Resources of the NIH.

  16. Solute-vacancy binding in aluminum

    International Nuclear Information System (INIS)

    Wolverton, C.

    2007-01-01

    Previous efforts to understand solute-vacancy binding in aluminum alloys have been hampered by a scarcity of reliable, quantitative experimental measurements. Here, we report a large database of solute-vacancy binding energies determined from first-principles density functional calculations. The calculated binding energies agree well with accurate measurements where available, and provide an accurate predictor of solute-vacancy binding in other systems. We find: (i) some common solutes in commercial Al alloys (e.g., Cu and Mg) possess either very weak (Cu), or even repulsive (Mg), binding energies. Hence, we assert that some previously reported large binding energies for these solutes are erroneous. (ii) Large binding energies are found for Sn, Cd and In, confirming the proposed mechanism for the reduced natural aging in Al-Cu alloys containing microalloying additions of these solutes. (iii) In addition, we predict that similar reduction in natural aging should occur with additions of Si, Ge and Au. (iv) Even larger binding energies are found for other solutes (e.g., Pb, Bi, Sr, Ba), but these solutes possess essentially no solubility in Al. (v) We have explored the physical effects controlling solute-vacancy binding in Al. We find that there is a strong correlation between binding energy and solute size, with larger solute atoms possessing a stronger binding with vacancies. (vi) Most transition-metal 3d solutes do not bind strongly with vacancies, and some are even energetically strongly repelled from vacancies, particularly for the early 3d solutes, Ti and V

  17. Understanding gas production mechanism and effectiveness of well stimulation in the Haynesville shale through reservoir simulation

    Energy Technology Data Exchange (ETDEWEB)

    Fan, L.; Thompson, J.W.; Robinson, J.R. [Schlumberger, Houston, TX (United States)

    2010-07-01

    The Haynesville Shale Basin is one of the large and most active shale gas plays in the United States, with 185 horizontal rigs currently in place. The Haynesville Shale is a very tight source rock and resource play. The gas resources are being converted into gas reserves with horizontal wells and hydraulic fracture treatments. A complex fracture network created during well stimulation is the main factor in generating superior early well performance in the area. The key to making better wells in all the gas shale plays is to understand how to create more surface area during hydraulic stimulation jobs and preserve the surface area for as long as possible. This paper presented a unique workflow and methodology that has enabled analysis of production data using reservoir simulation to explain the shale gas production mechanism and the effectiveness of stimulation treatments along laterals. Since 2008, this methodology has been used to analyze production data from more than 30 horizontal wells in the Haynesville Shale. Factors and parameters relating to short and long term well performance were investigated, including pore pressure, rock matrix quality, natural fractures, hydraulic fractures, and complex fracture networks. Operators can use the simulation results to determine where and how to spend resources to produce better wells and to reduce the uncertainties of developing these properties. 19 refs., 1 tab., 17 figs.

  18. Vehicular ad hoc networks standards, solutions, and research

    CERN Document Server

    Molinaro, Antonella; Scopigno, Riccardo

    2015-01-01

    This book presents vehicular ad-hoc networks (VANETs) from the their onset, gradually going into technical details, providing a clear understanding of both theoretical foundations and more practical investigation. The editors gathered top-ranking authors to provide comprehensiveness and timely content; the invited authors were carefully selected from a list of who’s who in the respective field of interest: there are as many from Academia as from Standardization and Industry sectors from around the world. The covered topics are organized around five Parts starting from an historical overview of vehicular communications and standardization/harmonization activities (Part I), then progressing to the theoretical foundations of VANETs and a description of the day-one standard-compliant solutions (Part II), hence going into details of vehicular networking and security (Part III) and to the tools to study VANETs, from mobility and channel models, to network simulators and field trial methodologies (Part IV), and fi...

  19. Anthology of dry storage solutions

    Energy Technology Data Exchange (ETDEWEB)

    Allimann, Nathalie; Otton, Camille [AREVA, Paris (France)

    2012-03-15

    Around 35,000 PWR, BWR or Veer used fuel elements with various enrichment value up to 5%, various cooling time down to 2 years and various burn-ups up to 60,000 Mwd/tU are currently stored in AREVA dry storage solutions. These solutions are delivered in the United States, in Japan and in many European countries like Belgium, Switzerland, Italy, Armenia and Germany. With more than 1000 dry storage solutions delivered all over the world AREVA is the leader on this market. Dealing with dry storage is not an easy task. Products have to be flexible, to be adapted to customer needs and to the national regulations which may stipulate very strict tests such as airplane crash or simulation of earthquake. To develop a dry storage solution for a foreign country means to deal with its national competent authorities. All the national competent authorities do not have the same requirements. Storage conditions may also be different.

  20. Anthology of dry storage solutions

    International Nuclear Information System (INIS)

    Allimann, Nathalie; Otton, Camille

    2012-01-01

    Around 35,000 PWR, BWR or Veer used fuel elements with various enrichment value up to 5%, various cooling time down to 2 years and various burn-ups up to 60,000 Mwd/tU are currently stored in AREVA dry storage solutions. These solutions are delivered in the United States, in Japan and in many European countries like Belgium, Switzerland, Italy, Armenia and Germany. With more than 1000 dry storage solutions delivered all over the world AREVA is the leader on this market. Dealing with dry storage is not an easy task. Products have to be flexible, to be adapted to customer needs and to the national regulations which may stipulate very strict tests such as airplane crash or simulation of earthquake. To develop a dry storage solution for a foreign country means to deal with its national competent authorities. All the national competent authorities do not have the same requirements. Storage conditions may also be different