Sample records for dynamics cfd simulations

  1. CFD Simulation of Dynamic Thrust and Radial Forces on a Vertical Axis Wind Turbine Blade

    E-Print Network [OSTI]

    Tullis, Stephen

    CFD Simulation of Dynamic Thrust and Radial Forces on a Vertical Axis Wind Turbine Blade K. Mc vibration source of a small scale vertical axis wind turbine. The dynamic loading on the blades of the turbine, as they rotate about the central shaft and travel through a range of relative angles of attack

  2. Solution characters of iterative coupling between energy simulation and CFD programs

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    1 Solution characters of iterative coupling between energy simulation and CFD programs Zhiqiang Energy simulation (ES) and computational fluid dynamics (CFD) provide important and complementary information for building energy and indoor environment designs. A coupled ES and CFD simulation can eliminate

  3. Validation of a Coupled Multizone and CFD Program for Building Airflow and Contaminant Transport Simulations

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    and Computational Fluid Dynamics (CFD) have been widely used in simulations of building airflow distribution takes several minutes to perform an hour-by-hour dynamic simulation of a whole building for one year. "Validation of a coupled multizone and CFD program for building airflow and contaminant transport simulations

  4. A simplified approach to describe complex diffusers in displacement ventilation for CFD simulations

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    A simplified approach to describe complex diffusers in displacement ventilation for CFD simulations to improve indoor air quality while simultaneously reduce energy demand, displacement ventilation is becom ent ventilation usin g com putational fluid dynamics (CFD) is challenging due to the com plexity

  5. Gasification CFD Modeling for Advanced Power Plant Simulations

    SciTech Connect (OSTI)

    Zitney, S.E.; Guenther, C.P.

    2005-09-01T23:59:59.000Z

    In this paper we have described recent progress on developing CFD models for two commercial-scale gasifiers, including a two-stage, coal slurry-fed, oxygen-blown, pressurized, entrained-flow gasifier and a scaled-up design of the PSDF transport gasifier. Also highlighted was NETL’s Advanced Process Engineering Co-Simulator for coupling high-fidelity equipment models with process simulation for the design, analysis, and optimization of advanced power plants. Using APECS, we have coupled the entrained-flow gasifier CFD model into a coal-fired, gasification-based FutureGen power and hydrogen production plant. The results for the FutureGen co-simulation illustrate how the APECS technology can help engineers better understand and optimize gasifier fluid dynamics and related phenomena that impact overall power plant performance.

  6. Numerical simulation of the air flow field in a laboratory fume hood using the CFD-ACE(TM) computational fluid dynamics code

    E-Print Network [OSTI]

    D'Sousa, Cedric Benedict

    1997-01-01T23:59:59.000Z

    realized information on the hood entry losses and other design parameters that are of interest to the users, designers and owners of fume hoods. After the specification of the problem and generation of the mesh, the modeled hood was simulated using CFD...

  7. CFD Simulations of Joint Urban Atmospheric Dispersion Field Study

    SciTech Connect (OSTI)

    Lee, R; Humphreys III, T; Chan, S

    2004-06-17T23:59:59.000Z

    The application of Computational Fluid Dynamics (CFD) to the understanding of urban wind flow and dispersion processes has gained increasing attention over recent years. While many of the simpler dispersion models are based on a set of prescribed meteorology to calculate dispersion, the CFD approach has the ability of coupling the wind field to dispersion processes. This has distinct advantages when very detailed results are required, such as for the case where the releases occur around buildings and within urban areas. CFD also has great flexibility as a testbed for turbulence models, which has important implications for atmospheric dispersion problems. In the spring of 2003, a series of dispersion field experiments (Joint Urban 2003) were conducted at Oklahoma City (Allwine, et. al, 2004). These experiments were complimentary to the URBAN 2000 field studies at Salt Lake City (Shinn, et. al, 2000) in that they will provide a second set of comprehensive field data for evaluation of CFD as well as for other dispersion models. In contrast to the URBAN 2000 experiments that were conducted entirely at night, these new field studies took place during both daytime and nighttime thus including the possibility of convective as well as stable atmospheric conditions. Initially several CFD modeling studies were performed to provide guidance for the experimental team in the selection of release sites and in the deployment of wind and concentration sensors. Also, while meteorological and concentration measurements were taken over the greater Oklahoma City urban area, our CFD calculations were focused on the near field of the release point. The proximity of the source to a large commercial building and to the neighboring buildings several of which have multistories, present a significant challenge even for CFD calculations involving grid resolutions as fine as 1 meter. A total of 10 Intensive Observations Periods (IOP's) were conducted within the 2003 field experiments. SF6 releases in the form of puffs or continuous sources were disseminated over 6 daytime and 4 nighttime episodes. Many wind and concentration sensors were used to provide wind and SF6 data over both long and short time-averaging periods. In addition to the usual near surface measurements, data depicting vertical profiles of wind and concentrations adjacent to the outside walls of several buildings were also taken. Also of interest were observations of the trajectory of balloons that were deployed close to the tracer release area. Many of the balloons released exhibit extremely quick ascents up from ground level to the top of buildings, thus implying highly convective conditions. In this paper we will present some simulations that were performed during the planning of the field experiments. The calculations were based on two possible release sites at the intersections of Sheridan and Robinson, and Broadway and Sheridan. These results provided initial information on flow and dispersion patterns, which could be used to guide optimal placement of sensors at appropriate locations. We will also discuss results of more recent simulations for several releases in which reliable data is available. These simulations will be compared with the near field data taken from the wind sensors as well as the time-averaged data from the concentration sensors. Among the other topics discussed are initial and boundary conditions used in the simulations, adaptation of building GIS data for CFD modeling and analysis of field data.

  8. Validation of CFD Simulations for Natural Ventilation , Camille Allocca1

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    1 Validation of CFD Simulations for Natural Ventilation Yi Jiang1 , Camille Allocca1 , and Qingyan ventilation, which may provide occupants with good indoor air quality and a high level of thermal comfort-driven and buoyancy-drive natural ventilation. The validation of the CFD models used the experimental data of wind

  9. Multiscale CFD simulations of entrained flow gasification

    E-Print Network [OSTI]

    Kumar, Mayank, Ph. D. Massachusetts Institute of Technology

    2011-01-01T23:59:59.000Z

    The design of entrained flow gasifiers and their operation has largely been an experience based enterprise. Most, if not all, industrial scale gasifiers were designed before it was practical to apply CFD models. Moreover, ...

  10. V European Conference on Computational Fluid Dynamics ECCOMAS CFD 2010

    E-Print Network [OSTI]

    Berning, Torsten

    V European Conference on Computational Fluid Dynamics ECCOMAS CFD 2010 J. C. F. Pereira and A, increase the mixing of fuel and oxidant, control formation of harmful emissions, and increase the life

  11. Computational Fluid Dynamics (CFD) Modeling for High Rate Pulverized Coal Injection (PCI) into the Blast Furnace

    SciTech Connect (OSTI)

    Dr. Chenn Zhou

    2008-10-15T23:59:59.000Z

    Pulverized coal injection (PCI) into the blast furnace (BF) has been recognized as an effective way to decrease the coke and total energy consumption along with minimization of environmental impacts. However, increasing the amount of coal injected into the BF is currently limited by the lack of knowledge of some issues related to the process. It is therefore important to understand the complex physical and chemical phenomena in the PCI process. Due to the difficulty in attaining trus BF measurements, Computational fluid dynamics (CFD) modeling has been identified as a useful technology to provide such knowledge. CFD simulation is powerful for providing detailed information on flow properties and performing parametric studies for process design and optimization. In this project, comprehensive 3-D CFD models have been developed to simulate the PCI process under actual furnace conditions. These models provide raceway size and flow property distributions. The results have provided guidance for optimizing the PCI process.

  12. CFD Simulations of a Flow Mixing and Heat Transfer Enhancement in an Advanced LWR Nuclear Fuel Assembly

    SciTech Connect (OSTI)

    In, Wang-Kee; Chun, Tae-Hyun; Shin, Chang-Hwan; Oh, Dong-Seok [Korea Atomic Energy Research Institute, 1045 Daedeokdaero, Yuseong-Gu, Daejeon, Korea 305-353 (Korea, Republic of)

    2007-07-01T23:59:59.000Z

    A computational fluid dynamics (CFD) analysis has been performed to investigate a flow-mixing and heat-transfer enhancement caused by a mixing-vane spacer in a LWR fuel assembly which is a rod bundle. This paper presents the CFD simulations of a flow mixing and heat transfer in a fully heated 5x5 array of a rod bundle with a split-vane and hybrid-vane spacer. The CFD prediction at a low Reynolds number of 42,000 showed a reasonably good agreement of the initial heat transfer enhancement with the measured one for a partially heated experiment using a similar spacer structure. The CFD simulation also predicted the decay rate of a normalized Nusselt number downstream of the split-vane spacer which agrees fairly well with those of the experiment and the correlation. The CFD calculations for the split vane and hybrid vane at the LWR operating conditions(Re = 500,000) predicted hot fuel spots in a streaky structure downstream of the spacer, which occurs due to the secondary flow occurring in an opposite direction near the fuel rod. However, the split-vane and hybrid-vane spacers are predicted to significantly enhance the overall heat transfer of a LWR nuclear fuel assembly. (authors)

  13. CFD Simulation and Measurement Validation of Air Distribution at the Hunan International Exhibition Center

    E-Print Network [OSTI]

    Deng, T.; Zhang, Q.; Zhang, G.; Yuan, H.

    2006-01-01T23:59:59.000Z

    The Hunan International Exhibition Center (HIEC) is a large space building. A stratified air-conditioning system on the second floor of the building has been adopted. Due to some problems with the air supply jet diffuser, CFD simulations were...

  14. CFD Simulation and Measurement Validation of Air Distribution at the Hunan International Exhibition Center 

    E-Print Network [OSTI]

    Deng, T.; Zhang, Q.; Zhang, G.; Yuan, H.

    2006-01-01T23:59:59.000Z

    The Hunan International Exhibition Center (HIEC) is a large space building. A stratified air-conditioning system on the second floor of the building has been adopted. Due to some problems with the air supply jet diffuser, CFD simulations were...

  15. Coupled full core neutron transport/CFD simulations of pressurized water reactors

    SciTech Connect (OSTI)

    Kochunas, B.; Stimpson, S.; Collins, B.; Downar, T. [Dept. of Nuclear Engineering and Radiological Sciences, Univ. of Michigan, 2200 Bonisteel Blvd, Ann Arbor, MI 48104 (United States); Brewster, R.; Baglietto, E. [CD-adapco, 60 Broadhollow Road, Melville, NY 11747 (United States); Yan, J. [Westinghouse Electric Company LLC, Columbia, SC (United States)

    2012-07-01T23:59:59.000Z

    Recently as part of the CASL project, a capability to perform 3D whole-core coupled neutron transport and computational fluid dynamics (CFD) calculations was demonstrated. This work uses the 2D/1D transport code DeCART and the commercial CFD code STAR-CCM+. It builds on previous CASL work demonstrating coupling for smaller spatial domains. The coupling methodology is described along with the problem simulated and results are presented for fresh hot full power conditions. An additional comparison is made to an equivalent model that uses lower order T/H feedback to assess the importance and cost of high fidelity feedback to the neutronics problem. A simulation of a quarter core Combustion Engineering (CE) PWR core was performed with the coupled codes using a Fixed Point Gauss-Seidel iteration technique. The total approximate calculation requirements are nearly 10,000 CPU hours and 1 TB of memory. The problem took 6 coupled iterations to converge. The CFD coupled model and low order T/H feedback model compared well for global solution parameters, with a difference in the critical boron concentration and average outlet temperature of 14 ppm B and 0.94 deg. C, respectively. Differences in the power distribution were more significant with maximum relative differences in the core-wide pin peaking factor (Fq) of 5.37% and average relative differences in flat flux region power of 11.54%. Future work will focus on analyzing problems more relevant to CASL using models with less approximations. (authors)

  16. NUMERICAL DETERMINATION AND TREATMENT OF CONVECTIVE HEAT TRANSFER COEFFICIENT IN THE COUPLED BUILDING ENERGY AND CFD SIMULATION

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    BUILDING ENERGY AND CFD SIMULATION Zhiqiang Zhai* Department of Civil, Environmental and Architectural, IN 47907-2088, USA ABSTRACT The integration of building Energy Simulation (ES) and Computational Fluid, Energy Simulation, CFD, Coupling INTRODUCTION A building energy simulation (ES) program predicts building

  17. SENSITIVITY ANALYSIS AND APPLICATION GUIDES FOR INTEGRATED BUILDING ENERGY AND CFD SIMULATION

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    1 SENSITIVITY ANALYSIS AND APPLICATION GUIDES FOR INTEGRATED BUILDING ENERGY AND CFD SIMULATION Engineering Purdue University 585 Purdue Mall, West Lafayette, IN 47907-2088, USA Abstract Building energy suggestions on appropriate usage of the coupling simulation are provided. 1. Introduction Building energy

  18. Volume 0 (1981), Number 0 pp. 1000 Practical CFD Simulations on Programmable Graphics

    E-Print Network [OSTI]

    Utah, University of

    Volume 0 (1981), Number 0 pp. 1­000 Practical CFD Simulations on Programmable Graphics Hardware-based graphics APIs changed the panorama of consumer-level graphics: today, GPUs are cheap, fast and ubiquitous of boundary conditions and incorporates energy trans- port through the traditional Boussinesq approximation

  19. Solution characters of iterative coupling between energy simulation and CFD programs

    E-Print Network [OSTI]

    Zhai, John Z.

    States, building services consume more than one third of the primary energy consumption and twoSolution characters of iterative coupling between energy simulation and CFD programs Zhiqiang Zhaia Massachusetts Avenue, Cambridge, MA 02139-4307, USA b School of Mechanical Engineering, Purdue University, 1288

  20. Designing high power targets with computational fluid dynamics (CFD)

    SciTech Connect (OSTI)

    Covrig, S. D. [Thomas Jefferson National Laboratory, Newport News, VA 23606 (United States)

    2013-11-07T23:59:59.000Z

    High power liquid hydrogen (LH2) targets, up to 850 W, have been widely used at Jefferson Lab for the 6 GeV physics program. The typical luminosity loss of a 20 cm long LH2 target was 20% for a beam current of 100 ?A rastered on a square of side 2 mm on the target. The 35 cm long, 2500 W LH2 target for the Qweak experiment had a luminosity loss of 0.8% at 180 ?A beam rastered on a square of side 4 mm at the target. The Qweak target was the highest power liquid hydrogen target in the world and with the lowest noise figure. The Qweak target was the first one designed with CFD at Jefferson Lab. A CFD facility is being established at Jefferson Lab to design, build and test a new generation of low noise high power targets.

  1. Developing an integrated building design tool by coupling building energy simulation and computational fluid dynamics programs

    E-Print Network [OSTI]

    Zhai, Zhiqiang, 1971-

    2003-01-01T23:59:59.000Z

    Building energy simulation (ES) and computational fluid dynamics (CFD) can play important roles in building design by providing essential information to help design energy-efficient, thermally comfortable and healthy ...

  2. CFD Simulations and Experiments to Determine the Feasibility...

    Broader source: Energy.gov (indexed) [DOE]

    fuels" "Improving the predictive nature of spray and combustion models for biodiesel fuel" "Incorporating more detailed chemical kinetics into fluid dynamics...

  3. Vehicle Technologies Office Merit Review 2014: CFD Simulations and Experiments to Determine the Feasibility of Various Alternate Fuels for Compression Ignition Engine Applications

    Broader source: Energy.gov [DOE]

    Presentation given by Argonne National Laboratory at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about CFD simulations...

  4. Using CFD Capabilities of CONTAM 3.0 for Simulating Airflow and Contaminant Transport In and Around Buildings

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    .0 for simulating airflow and contaminant transport in and around buildings," Accepted by HVAC&R Research. #121 Using CFD Capabilities of CONTAM 3.0 for Simulating Airflow and Contaminant Transport In and Around Buildings Liangzhu (Leon) Wang, W. Stuart Dols1 Qingyan Chen2 1 Indoor Air Quality and Ventilation

  5. V European Conference on Computational Fluid Dynamics ECCOMAS CFD 2010

    E-Print Network [OSTI]

    Nicoud, Franck

    for the optimisation of the energy consumption (heating or cooling); it is then necessary to develop accurate LES. Sequeira (Eds) Lisbon, Portugal,14-17 June 2010 IS THE DYNAMIC PROCEDURE APPROPRIATE FOR ALL SGS MODELS ? H, Subgrid- scale model Abstract. The rapid growth of supercomputers will probably make the use of Large eddy

  6. CFD Simulation of 3D Flow field in a Gas Centrifuge

    SciTech Connect (OSTI)

    Dongjun Jiang; Shi Zeng [Tsinghua University, Beijing, 100084 (China)

    2006-07-01T23:59:59.000Z

    A CFD method was used to study the whole flow field in a gas centrifuge. In this paper, the VSM (Vector Splitting Method) of the FVM (Finite Volume Method) was used to solve the 3D Navier-Stokes equations. An implicit second-order upwind scheme was adopted. The numerical simulation was successfully performed on a parallel cluster computer and a convergence result was obtained. The simulation shows that: in the withdrawal chamber, a strong detached shock wave is formed in front of the scoop; as the radial position increases, the shock becomes stronger and the distance to scoop front surface is smaller. An oblique shock forms in the clearance between the scoop and the centrifuge wall; behind the shock-wave, the radially-inward motion of gas is induced because of the imbalance of the pressure gradient and the centrifugal force. In the separation chamber, a countercurrent is introduced. This indicates that CFD method can be used to study the complex three-dimensional flow field of gas centrifuges. (authors)

  7. COMPUTATIONAL FLUID DYNAMICS MODELING OF SCALED HANFORD DOUBLE SHELL TANK MIXING - CFD MODELING SENSITIVITY STUDY RESULTS

    SciTech Connect (OSTI)

    JACKSON VL

    2011-08-31T23:59:59.000Z

    The primary purpose of the tank mixing and sampling demonstration program is to mitigate the technical risks associated with the ability of the Hanford tank farm delivery and celtification systems to measure and deliver a uniformly mixed high-level waste (HLW) feed to the Waste Treatment and Immobilization Plant (WTP) Uniform feed to the WTP is a requirement of 24590-WTP-ICD-MG-01-019, ICD-19 - Interface Control Document for Waste Feed, although the exact definition of uniform is evolving in this context. Computational Fluid Dynamics (CFD) modeling has been used to assist in evaluating scaleup issues, study operational parameters, and predict mixing performance at full-scale.

  8. CFD [computational fluid dynamics] And Safety Factors. Computer modeling of complex processes needs old-fashioned experiments to stay in touch with reality.

    SciTech Connect (OSTI)

    Leishear, Robert A.; Lee, Si Y.; Poirier, Michael R.; Steeper, Timothy J.; Ervin, Robert C.; Giddings, Billy J.; Stefanko, David B.; Harp, Keith D.; Fowley, Mark D.; Van Pelt, William B.

    2012-10-07T23:59:59.000Z

    Computational fluid dynamics (CFD) is recognized as a powerful engineering tool. That is, CFD has advanced over the years to the point where it can now give us deep insight into the analysis of very complex processes. There is a danger, though, that an engineer can place too much confidence in a simulation. If a user is not careful, it is easy to believe that if you plug in the numbers, the answer comes out, and you are done. This assumption can lead to significant errors. As we discovered in the course of a study on behalf of the Department of Energy's Savannah River Site in South Carolina, CFD models fail to capture some of the large variations inherent in complex processes. These variations, or scatter, in experimental data emerge from physical tests and are inadequately captured or expressed by calculated mean values for a process. This anomaly between experiment and theory can lead to serious errors in engineering analysis and design unless a correction factor, or safety factor, is experimentally validated. For this study, blending times for the mixing of salt solutions in large storage tanks were the process of concern under investigation. This study focused on the blending processes needed to mix salt solutions to ensure homogeneity within waste tanks, where homogeneity is required to control radioactivity levels during subsequent processing. Two of the requirements for this task were to determine the minimum number of submerged, centrifugal pumps required to blend the salt mixtures in a full-scale tank in half a day or less, and to recommend reasonable blending times to achieve nearly homogeneous salt mixtures. A full-scale, low-flow pump with a total discharge flow rate of 500 to 800 gpm was recommended with two opposing 2.27-inch diameter nozzles. To make this recommendation, both experimental and CFD modeling were performed. Lab researchers found that, although CFD provided good estimates of an average blending time, experimental blending times varied significantly from the average.

  9. Multi-phasing CFD

    SciTech Connect (OSTI)

    Stosic, Zoran V. [Framatome ANP GmbH, P.O. Box 3220, 91050 Erlangen (Germany); Stevanovic, Vladimir D. [University of Belgrade, Kraljice Marije 16, 11000 Belgrade, Serbia and Montenegro (Yugoslavia)

    2002-07-01T23:59:59.000Z

    Computational fluid dynamics for multiphase flows is an emerging field. Due to the complexity and divergence of multiphase thermal and hydraulic problems, further development of multiphase flow modelling, closure laws and numerical methods is needed in order to achieve the general purpose and optimised CFD (Computational Fluid Dynamics) methods, which will be applicable to the wide variety of multiphase flow problems. In the paper, an original approach to the various aspects of multiphase CFD modelling is presented. It is based on the multi-fluid modelling approach, development of necessary closure laws and derivation of appropriate numerical methods for efficient governing equations solution. Velocity and pressure fields are solved with the SIMPLE (Semi-Implicit Method for Pressure-Linked Equations) type pressure-corrector method developed for the multiphase flow conditions. For the solution of scalar parameters transport equations both implicit and explicit methods are presented. The implicit method is suitable for steady state, slow transients and problems without the sharp fronts propagation. Explicit method is developed in order to predict scalar parameters fronts propagation, as well as phase interface tracking problems. The challenge towards the multiphase flow solution on both the macro and micro level is presented in order to perform multiphase CFD simulations and analyses of multiphase flows in complex geometry of nuclear power plant components, such as nuclear fuel rod bundles thermal-hydraulics. Presented methodology and obtained CFD results comprise micro-scale phenomena of phases' separation, interface tracking, heated surfaces dry-out and critical heat flux occurrence, as well as macro-scale transport and distributions of phase volumes. (authors)

  10. CFD Simulation and Analysis of the Combined Evaporative Cooling and Radiant Ceiling Air-conditioning System

    E-Print Network [OSTI]

    Xiang, H.; Yinming, L.; Junmei, W.

    2006-01-01T23:59:59.000Z

    consumption analysis of the building is carried out using the energy consumption code. Velocity and temperature distribution in the air-conditioned zone is computed using CFD. According to the results, the energy consumption and indoor human thermal comfort...

  11. FPGA Acceleration of Discrete Molecular Dynamics Simulation

    E-Print Network [OSTI]

    Herbordt, Martin

    ' & $ % FPGA Acceleration of Discrete Molecular Dynamics Simulation Joshua Model Thesis submitted UNIVERSITY COLLEGE OF ENGINEERING Thesis FPGA Acceleration of Discrete Molecular Dynamics Simulation Acceleration of Discrete Molecular Dynamics Simulation Joshua Model ABSTRACT Molecular dynamics simulation

  12. Numerical simulation of flow distribution for pebble bed high temperature gas cooled reactors

    E-Print Network [OSTI]

    Yesilyurt, Gokhan

    2004-09-30T23:59:59.000Z

    ?....................................................................................26 V CFD MODELLING ...................................................................................28 V.1 Computational Fluid Dynamics (CFD) ..........................................28 V.2 The History.... Hassan The premise of the work presented here is to use a common analytical tool, Computational Fluid Dynamics (CFD), along with different turbulence models. Eddy viscosity models as well as state-of-the-art Large Eddy Simulation (LES) were...

  13. Simulation of Containment Atmosphere Mixing and Stratification Experiment in the ThAI Facility with a CFD Code

    SciTech Connect (OSTI)

    Babic, Miroslav; Kljenak, Ivo; Mavko, Borut [Reactor Engineering Division, Jozef Stefan Institute, Jamova 39, Ljubljana (Slovenia)

    2006-07-01T23:59:59.000Z

    The CFD code CFX4.4 was used to simulate an experiment in the ThAI facility, which was designed for investigation of thermal-hydraulic processes during a severe accident inside a Light Water Reactor containment. In the considered experiment, air was initially present in the vessel, and helium and steam were injected during different phases of the experiment at various mass flow rates and at different locations. The main purpose of the proposed work was to assess the capabilities of the CFD code to reproduce the atmosphere structure with a three-dimensional model, coupled with condensation models proposed by the authors. A three-dimensional model of the ThAI vessel for the CFX4.4 code was developed. The flow in the simulation domain was modeled as single-phase. Steam condensation on vessel walls was modeled as a sink of mass and energy using a correlation that was originally developed for an integral approach. A simple model of bulk phase change was also included. Calculated time-dependent variables together with temperature and volume fraction distributions at the end of different experiment phases are compared to experimental results. (authors)

  14. FPGA ACCELERATION OF MOLECULAR DYNAMICS SIMULATIONS

    E-Print Network [OSTI]

    Herbordt, Martin

    ' & $ % FPGA ACCELERATION OF MOLECULAR DYNAMICS SIMULATIONS YONGFENG GU Dissertation submitted;BOSTON UNIVERSITY COLLEGE OF ENGINEERING Dissertation FPGA ACCELERATION OF MOLECULAR DYNAMICS SIMULATIONS DYNAMICS SIMULATIONS (Order No. ) YONGFENG GU Boston University, College of Engineering, 2008 Major

  15. Dynamic simulation of voltage collapses

    SciTech Connect (OSTI)

    Deuse, J.; Stubbe, M. (Tractebel, Brussels (Belgium))

    1993-08-01T23:59:59.000Z

    Most of the time the voltage collapse phenomena are studied by means of computer programs designed for the calculation of steady state conditions. But in the real world, the simultaneous occurrences of losses of synchronism, of AVR dynamics or of transformer tap changes call for a full dynamic simulation of voltage phenomena. The present paper shows some examples of dynamic simulations of voltage phenomena using a new general purpose stability program (EUROSTAG), covering in a continuous way the classical fields of transient, mid-term and long-term stability, and also the quasi steady state conditions of a power system.

  16. Computational Fluid Dynamics Simulation of Fluidized Bed Polymerization Reactors

    SciTech Connect (OSTI)

    Rong Fan

    2006-08-09T23:59:59.000Z

    Fluidized beds (FB) reactors are widely used in the polymerization industry due to their superior heat- and mass-transfer characteristics. Nevertheless, problems associated with local overheating of polymer particles and excessive agglomeration leading to FB reactors defluidization still persist and limit the range of operating temperatures that can be safely achieved in plant-scale reactors. Many people have been worked on the modeling of FB polymerization reactors, and quite a few models are available in the open literature, such as the well-mixed model developed by McAuley, Talbot, and Harris (1994), the constant bubble size model (Choi and Ray, 1985) and the heterogeneous three phase model (Fernandes and Lona, 2002). Most these research works focus on the kinetic aspects, but from industrial viewpoint, the behavior of FB reactors should be modeled by considering the particle and fluid dynamics in the reactor. Computational fluid dynamics (CFD) is a powerful tool for understanding the effect of fluid dynamics on chemical reactor performance. For single-phase flows, CFD models for turbulent reacting flows are now well understood and routinely applied to investigate complex flows with detailed chemistry. For multiphase flows, the state-of-the-art in CFD models is changing rapidly and it is now possible to predict reasonably well the flow characteristics of gas-solid FB reactors with mono-dispersed, non-cohesive solids. This thesis is organized into seven chapters. In Chapter 2, an overview of fluidized bed polymerization reactors is given, and a simplified two-site kinetic mechanism are discussed. Some basic theories used in our work are given in detail in Chapter 3. First, the governing equations and other constitutive equations for the multi-fluid model are summarized, and the kinetic theory for describing the solid stress tensor is discussed. The detailed derivation of DQMOM for the population balance equation is given as the second section. In this section, monovariate population balance, bivariate population balance, aggregation and breakage equation and DQMOM-Multi-Fluid model are described. In the last section of Chapter 3, numerical methods involved in the multi-fluid model and time-splitting method are presented. Chapter 4 is based on a paper about application of DQMOM to polydisperse gas-solid fluidized beds. Results for a constant aggregation and breakage kernel and a kernel developed from kinetic theory are shown. The effect of the aggregation success factor and the fragment distribution function are investigated. Chapter 5 shows the work on validation of mixing and segregation phenomena in gas-solid fluidized beds with a binary mixture or a continuous size distribution. The simulation results are compared with available experiment data and discrete-particle simulation. Chapter 6 presents the project with Univation Technologies on CFD simulation of a Polyethylene pilot-scale FB reactor, The fluid dynamics, mass/heat transfer and particle size distribution are investigated through CFD simulation and validated with available experimental data. The conclusions of this study and future work are discussed in Chapter 7.

  17. Radiation in molecular dynamic simulations

    SciTech Connect (OSTI)

    Glosli, J; Graziani, F; More, R; Murillo, M; Streitz, F; Surh, M

    2008-10-13T23:59:59.000Z

    Hot dense radiative (HDR) plasmas common to Inertial Confinement Fusion (ICF) and stellar interiors have high temperature (a few hundred eV to tens of keV), high density (tens to hundreds of g/cc) and high pressure (hundreds of Megabars to thousands of Gigabars). Typically, such plasmas undergo collisional, radiative, atomic and possibly thermonuclear processes. In order to describe HDR plasmas, computational physicists in ICF and astrophysics use atomic-scale microphysical models implemented in various simulation codes. Experimental validation of the models used to describe HDR plasmas are difficult to perform. Direct Numerical Simulation (DNS) of the many-body interactions of plasmas is a promising approach to model validation but, previous work either relies on the collisionless approximation or ignores radiation. We present a new numerical simulation technique to address a currently unsolved problem: the extension of molecular dynamics to collisional plasmas including emission and absorption of radiation. The new technique passes a key test: it relaxes to a blackbody spectrum for a plasma in local thermodynamic equilibrium. This new tool also provides a method for assessing the accuracy of energy and momentum exchange models in hot dense plasmas. As an example, we simulate the evolution of non-equilibrium electron, ion, and radiation temperatures for a hydrogen plasma using the new molecular dynamics simulation capability.

  18. Using CFD in Robotic Simulators for pollution John Oyekan, Bowen Lu, Huosheng Hu and Dongbing Gu,

    E-Print Network [OSTI]

    Hu, Huosheng

    or vessels intentionally discharging pollution into natural water bodies. This project involves swarm intelligence algorithm. As it is virtually impossible to develop and test algorithms on a physical platform was investigated. In [3], Nawaz et al developed a simulator to test a sensor monitoring

  19. Performance of Coupled Building Energy and CFD Simulations Zhiqiang (John) Zhai

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    , West Lafayette, IN 47907-2088, USA Abstract The integration of building energy simulation (ES efficiency, and energy consumption. Based on the information, a building designer is able to modify his and accurate convective heat transfers that help ES to calculate more accurately total energy consumption

  20. Accelerated dynamics simulations of nanotubes.

    SciTech Connect (OSTI)

    Uberuaga, B. P. (Blas Pedro); Stuart, S. J. (Steve J.); Voter, A. F.

    2002-01-01T23:59:59.000Z

    We report on the application of accelerated dynamics techniques to the study of carbon nanotubes. We have used the parallel replica method and temperature accelerated dynamics simulations are currently in progress. In the parallel replica study, we have stretched tubes at a rate significantly lower than that used in previous studies. In these preliminary results, we find that there are qualitative differences in the rupture of the nanotubes at different temperatures. We plan on extending this investigation to include nanotubes of various chiralities. We also plan on exploring unique geometries of nanotubes.

  1. The Dalles Dam, Columbia River: Spillway Improvement CFD Study

    SciTech Connect (OSTI)

    Cook, Chris B.; Richmond, Marshall C.; Serkowski, John A.

    2006-06-01T23:59:59.000Z

    This report documents development of computational fluid dynamics (CFD) models that were applied to The Dalles spillway for the US Army Corps of Engineers, Portland District. The models have been successfully validated against physical models and prototype data, and are suitable to support biological research and operations management. The CFD models have been proven to provide reliable information in the turbulent high-velocity flow field downstream of the spillway face that is typically difficult to monitor in the prototype. In addition, CFD data provides hydraulic information throughout the solution domain that can be easily extracted from archived simulations for later use if necessary. This project is part of an ongoing program at the Portland District to improve spillway survival conditions for juvenile salmon at The Dalles. Biological data collected at The Dalles spillway have shown that for the original spillway configuration juvenile salmon passage survival is lower than desired. Therefore, the Portland District is seeking to identify operational and/or structural changes that might be implemented to improve fish passage survival. Pacific Northwest National Laboratory (PNNL) went through a sequence of steps to develop a CFD model of The Dalles spillway and tailrace. The first step was to identify a preferred CFD modeling package. In the case of The Dalles spillway, Flow-3D was as selected because of its ability to simulate the turbulent free-surface flows that occur downstream of each spilling bay. The second step in development of The Dalles CFD model was to assemble bathymetric datasets and structural drawings sufficient to describe the dam (powerhouse, non-overflow dam, spillway, fish ladder entrances, etc.) and tailrace. These datasets are documented in this report as are various 3-D graphical representations of The Dalles spillway and tailrace. The performance of the CFD model was then validated for several cases as the third step. The validated model was then applied to address specific SIS design questions. Specifically, the CFD models were used to evaluate flow deflectors, baffle block removal and the effects of spillwalls. The CFD models were also used to evaluate downstream differences at other locations, such as at the Highway 197 bridge piers and Oregon shore islands, due to alterations in spill pattern. CFD model results were analyzed to quantitatively compare impacts of the spillwall that has subsequently been constructed between bays 6 and 7. CFD model results provided detailed information about how the spillwall would impact downstream flow patterns that complemented results from the 1:80 scale physical model. The CFD model was also used to examine relative differences between the juvenile spill pattern used in previous years and the anticipated spill pattern that will be applied once the wall is complete. In addition, the CFD model examined velocity magnitudes over the downstream basalt shelf to investigate potential for erosion under high flow conditions (e.g., 21 kcfs/bay for bays 1 through 6) with the spillwall in place. Several appendices follow the results and discussion sections of this report. These appendices document the large number of CFD simulations that have been performed by PNNL; both spillway improvement study (SIS) related and those performed for related biological tests.

  2. Thermoacoustic engine simulations with lattice Boltzmann CFD. Tasks 3, 4 and 5 progress report

    SciTech Connect (OSTI)

    NONE

    1995-02-06T23:59:59.000Z

    Advanced Projects Research Incorporated has completed tasks number 3, 4 and 5 of the specified tasks in the LANL subcontract. Task 3 required measurement of the acoustic attenuation for various thermoacoustic conditions and Task 4 involved the analysis of the energy transfer mechanisms for the geometries of Task 3. Finally, Task 5 specified that simulations of thermoacoustic engine configurations used at LANL were to be performed. Discussion of all 3 task results is presented.

  3. Two-Dimensional Computational Fluid Dynamics and Conduction Simulations of Heat Transfer in Horizontal Window Frames with Internal Cavities

    SciTech Connect (OSTI)

    Gustavsen, Arlid; Kohler, Christian; Dalehaug, Arvid; Arasteh, Dariush

    2008-12-01T23:59:59.000Z

    This paper assesses the accuracy of the simplified frame cavity conduction/convection and radiation models presented in ISO 15099 and used in software for rating and labeling window products. Temperatures and U-factors for typical horizontal window frames with internal cavities are compared; results from Computational Fluid Dynamics (CFD) simulations with detailed radiation modeling are used as a reference. Four different frames were studied. Two were made of polyvinyl chloride (PVC) and two of aluminum. For each frame, six different simulations were performed, two with a CFD code and four with a building-component thermal-simulation tool using the Finite Element Method (FEM). This FEM tool addresses convection using correlations from ISO 15099; it addressed radiation with either correlations from ISO 15099 or with a detailed, view-factor-based radiation model. Calculations were performed using the CFD code with and without fluid flow in the window frame cavities; the calculations without fluid flow were performed to verify that the CFD code and the building-component thermal-simulation tool produced consistent results. With the FEM-code, the practice of subdividing small frame cavities was examined, in some cases not subdividing, in some cases subdividing cavities with interconnections smaller than five millimeters (mm) (ISO 15099) and in some cases subdividing cavities with interconnections smaller than seven mm (a breakpoint that has been suggested in other studies). For the various frames, the calculated U-factors were found to be quite comparable (the maximum difference between the reference CFD simulation and the other simulations was found to be 13.2 percent). A maximum difference of 8.5 percent was found between the CFD simulation and the FEM simulation using ISO 15099 procedures. The ISO 15099 correlation works best for frames with high U-factors. For more efficient frames, the relative differences among various simulations are larger. Temperature was also compared, at selected locations on the frames. Small differences was found in the results from model to model. Finally, the effectiveness of the ISO cavity radiation algorithms was examined by comparing results from these algorithms to detailed radiation calculations (from both programs). Our results suggest that improvements in cavity heat transfer calculations can be obtained by using detailed radiation modeling (i.e. view-factor or ray-tracing models), and that incorporation of these strategies may be more important for improving the accuracy of results than the use of CFD modeling for horizontal cavities.

  4. Efficient simulation of press hardening process through integrated structural and CFD analyses

    SciTech Connect (OSTI)

    Palaniswamy, Hariharasudhan [Altair, 1820 East Big Beaver Road, Troy, MI 48083 (United States); Mondalek, Pamela; Wronski, Maciek [Altair Development France, Sophia Antipolis Cedex 06903 (France); Roy, Subir [Altair, 1820 East Big Beaver Road, Troy, MI 48083 (France)

    2013-12-16T23:59:59.000Z

    Press hardened steel parts are being increasingly used in automotive structures for their higher strength to meet safety standards while reducing vehicle weight to improve fuel consumption. However, manufacturing of sheet metal parts by press hardening process to achieve desired properties is extremely challenging as it involves complex interaction of plastic deformation, metallurgical change, thermal distribution, and fluid flow. Numerical simulation is critical for successful design of the process and to understand the interaction among the numerous process parameters to control the press hardening process in order to consistently achieve desired part properties. Until now there has been no integrated commercial software solution that can efficiently model the complete process from forming of the blank, heat transfer between the blank and tool, microstructure evolution in the blank, heat loss from tool to the fluid that flows through water channels in the tools. In this study, a numerical solution based on Altair HyperWorks® product suite involving RADIOSS®, a non-linear finite element based structural analysis solver and AcuSolve®, an incompressible fluid flow solver based on Galerkin Least Square Finite Element Method have been utilized to develop an efficient solution for complete press hardening process design and analysis. RADIOSS is used to handle the plastic deformation, heat transfer between the blank and tool, and microstructure evolution in the blank during cooling. While AcuSolve is used to efficiently model heat loss from tool to the fluid that flows through water channels in the tools. The approach is demonstrated through some case studies.

  5. CFD analysis of laminar oscillating flows

    SciTech Connect (OSTI)

    Booten, C. W. Charles W.); Konecni, S. (Snezana); Smith, B. L. (Barton L.); Martin, R. A. (Richard A.)

    2001-01-01T23:59:59.000Z

    This paper describes a numerical simulations of oscillating flow in a constricted duct and compares the results with experimental and theoretical data. The numerical simulations were performed using the computational fluid dynamics (CFD) code CFX4.2. The numerical model simulates an experimental oscillating flow facility that was designed to test the properties and characteristics of oscillating flow in tapered ducts, also known as jet pumps. Jet pumps are useful devices in thermoacoustic machinery because they produce a secondary pressure that can counteract an unwanted effect called streaming, and significantly enhance engine efficiency. The simulations revealed that CFX could accurately model velocity, shear stress and pressure variations in laminar oscillating flow. The numerical results were compared to experimental data and theoretical predictions with varying success. The least accurate numerical results were obtained when laminar flow approached transition to turbulent flow.

  6. Molecular Dynamics Simulation of the AgCl/Electrolyte Interfacial...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Simulation of the AgClElectrolyte Interfacial Capacity. Molecular Dynamics Simulation of the AgClElectrolyte Interfacial Capacity. Abstract: Molecular dynamics simulation of the...

  7. Molecular dynamics simulation studies of electrolytes andelectrolyte...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. es40smith.pdf More Documents & Publications Molecular Dynamics Simulation Studies of...

  8. Molecular dynamics simulation of threshold displacement energies...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    experimental estimates in ceramics. Citation: Moreira PA, R Devanathan, J Yu, and WJ Weber.2009."Molecular dynamics simulation of threshold displacement energies in...

  9. Ship hull resistance calculations using CFD methods

    E-Print Network [OSTI]

    Voxakis, Petros

    2012-01-01T23:59:59.000Z

    In past years, the computational power and run-time required by Computational Fluid Dynamics (CFD) codes restricted their use in ship design space exploration. Increases in computational power available to designers, in ...

  10. Model Validation with Hybrid Dynamic Simulation

    SciTech Connect (OSTI)

    Huang, Zhenyu; Kosterev, Dmitry; Guttromson, Ross T.; Nguyen, Tony B.

    2006-06-18T23:59:59.000Z

    Abstract—Model validation has been one of the central topics in power engineering studies for years. As model validation aims at obtaining reasonable models to represent actual behavior of power system components, it has been essential to validate models against actual measurements or known benchmark behavior. System-wide model simulation results can be compared with actual recordings. However, it is difficult to construct a simulation case for a large power system such as the WECC system and to narrow down to problematic models in a large system. Hybrid dynamic simulation with its capability of injecting external signals into dynamic simulation enables rigorous comparison of measurements and simulation in a small subsystem of interest. This paper presents such a model validation methodology with hybrid dynamic simulation. Two application examples on generator and load model validation are presented to show the validity of this model validation methodology. This methodology is further extended for automatic model validation and dichotomous subsystem model validation.

  11. Assessment of natural ventilation potentials on free-form architecture design using CFD simulations: a Learning Hub building in Singapore

    E-Print Network [OSTI]

    Szu Cheng, CHIEN

    2013-01-01T23:59:59.000Z

    DESIGN USING CF D SIMULATIONS: A LEARNING HUB BUILDING INLearning Hub computational model. In order to build up the simulation

  12. Molecular dynamics simulation and ab intio studies of electrolytes...

    Broader source: Energy.gov (indexed) [DOE]

    Molecular dynamics simulation and ab intio studies of electrolytes and electrolyteelectrode interfaces Molecular dynamics simulation and ab intio studies of electrolytes and...

  13. Atomic detail brownian dynamics simulations of concentrated protein...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    detail brownian dynamics simulations of concentrated protein solutions with a mean field treatment of hydrodynamic Atomic detail brownian dynamics simulations of concentrated...

  14. Simulation of Complex Fluids using Dissipative Particle Dynamics

    E-Print Network [OSTI]

    Title: Simulation of Complex Fluids using Dissipative Particle Dynamics Abstract: Dissipative Particle Dynamics (DPD) is a relatively new mesoscopic method ...

  15. Numerical Simulation of Flow Field Inside a Squeeze Film Damper and the Study of the Effect of Cavitation on the Pressure Distribution

    E-Print Network [OSTI]

    Khandare, Milind Nandkumar

    2012-02-14T23:59:59.000Z

    of SFDs can be expensive and time consuming. The current work simulates the flow field inside the dynamically deforming annular gap of a SFD using the commercial computational fluid dynamics (CFD) code Fluent and compares the results to the experimental...

  16. Frost Growth CFD Model of an Integrated Active Desiccant Rooftop Unit

    SciTech Connect (OSTI)

    Geoghegan, Patrick J [ORNL; Petrov, Andrei Y [ORNL; Vineyard, Edward Allan [ORNL; Zaltash, Abdolreza [ORNL; Linkous, Randall Lee [ORNL

    2008-01-01T23:59:59.000Z

    A frost growth model is incorporated into a Computational Fluid Dynamics (CFD) simulation of a heat pump by means of a user-defined function in FLUENT, a commercial CFD code. The transient model is applied to the outdoor section of an Integrated Active Desiccant Rooftop (IADR) unit in heating mode. IADR is a hybrid vapor compression and active desiccant unit capable of handling 100% outdoor air (dedicated outdoor air system) or as a total conditioning system, handling both outdoor air and space cooling or heating loads. The predicted increase in flow resistance and loss in heat transfer capacity due to frost build-up are compared to experimental pressure drop readings and thermal imaging. The purpose of this work is to develop a CFD model that is capable of predicting frost growth, an invaluable tool in evaluating the effectiveness of defrost-on-demand cycles.

  17. Coupling of a multizone airflow simulation program with computational fluid dynamics for indoor environmental analysis

    E-Print Network [OSTI]

    Gao, Yang, 1974-

    2002-01-01T23:59:59.000Z

    Current design of building indoor environment comprises macroscopIC approaches, such as CONT AM multizone airflow analysis tool, and microscopic approaches that apply Computational Fluid Dynamics (CFD). Each has certain ...

  18. Dynamic simulations of arrays of Josephson junctions

    SciTech Connect (OSTI)

    Eikmans, H.; van Himbergen, J.E. (Institute for Theoretical Physics, University of Utrecht, P.O. Box 80.006, 3508 TA Utrecht, The Netherlands (NL))

    1990-05-01T23:59:59.000Z

    First we introduce a very efficient algorithm for dynamic simulations of a wide class of arrays of Josephson junctions with realistic boundaries. With this algorithm one can also represent current-biased arrays with periodic boundaries. Next we present results of extensive simulations of ladder arrays. We evaluate the resistance as a function of magnetic field and find striking differences between different geometries.

  19. Experimental and CFD Analysis of Advanced Convective Cooling Systems

    SciTech Connect (OSTI)

    Hassan, Yassin A; Ugaz, Victor M

    2012-06-27T23:59:59.000Z

    The objective of this project is to study the fundamental physical phenomena in the reactor cavity cooling system (RCCS) of very high-temperature reactors (VHTRs). One of the primary design objectives is to assure that RCCS acts as an ultimate heat sink capable of maintaining thermal integrity of the fuel, vessel, and equipment within the reactor cavity for the entire spectrum of postulated accident scenarios. Since construction of full-scale experimental test facilities to study these phenomena is impractical, it is logical to expect that computational fluid dynamics (CFD) simulations will play a key role in the RCCS design process. An important question then arises: To what extent are conventional CFD codes able to accurately capture the most important flow phenomena, and how can they be modified to improve their quantitative predictions? Researchers are working to tackle this problem in two ways. First, in the experimental phase, the research team plans to design and construct an innovative platform that will provide a standard test setting for validating CFD codes proposed for the RCCS design. This capability will significantly advance the state of knowledge in both liquid-cooled and gas-cooled (e.g., sodium fast reactor) reactor technology. This work will also extend flow measurements to micro-scale levels not obtainable in large-scale test facilities, thereby revealing previously undetectable phenomena that will complement the existing infrastructure. Second, in the computational phase of this work, numerical simulation of the flow and temperature profiles will be performed using advanced turbulence models to simulate the complex conditions of flows in critical zones of the cavity. These models will be validated and verified so that they can be implemented into commercially available CFD codes. Ultimately, the results of these validation studies can then be used to enable a more accurate design and safety evaluation of systems in actual nuclear power applications (both during normal operation and accident scenarios).

  20. Fast-Track Design Efforts Using CFD: Bonneville Second Powerhouse

    SciTech Connect (OSTI)

    Rakowski, Cynthia L.; Ebner, Laurie L.; Richmond, Marshall C.

    2007-10-10T23:59:59.000Z

    A set of three-dimensional, computational fluid dynamics (CFD) models were developed and used for the Bonneville Project tailrace to study the impact of a proposed outfall structure on the tailrace hydraulics; these structures were designed to improve the survival of downstream migrant (juvenile) salmon. Flows were simulated by solving the Reynolds-Averaged Navier-Stokes equations together with a two-equation k-epsilon turbulences model in a commercial CFD code. The numerical model was validated using field-measured velocity data. The model results identified undesirable combinations of outfall location and operational scenarios and helped to identify the location in which the outfall structure was built. The numerical model provided a relatively low-cost tool to rapidly simulate and visualize the flow field for multiple proposed outfall locations for a large number of operational scenarios. The visualizations of the results from the CFD model provided insights to hydraulic engineers and fisheries biologists working on the design and placement of the outfall structure.

  1. Formal Calibration Methodology for CFD Model Development to Support the Operation of Energy Efficient Buildings 

    E-Print Network [OSTI]

    Hajdukiewicz, M.; Keane, M.; O'Flynn, B.; O'Grady, W.

    2010-01-01T23:59:59.000Z

    Computational Fluid Dynamics (CFD) is a robust tool for modeling interactions within and between fluids and solids. CFD can help understand and predict phenomena that are difficult to test experimentally leading to cleaner, ...

  2. DYNAMIC SIMULATION OF PERFORMANCE DEVELOPMENT

    E-Print Network [OSTI]

    Perl, Jürgen

    for scheduling optimal training planes. (a) offline analysis (b) online prediction load profile original) online prediction load profile original performance profile simulated performance profile predicted performance profile Figure 1: Offline load-performance-analysis (a) compared to online performance

  3. Calculation of unsteady turbulent flow around obstacles using the large eddy simulation turbulence model

    E-Print Network [OSTI]

    Helton, Donald McLean

    2002-01-01T23:59:59.000Z

    The premise of the work presented here is to use a common analytical tool, Computational Fluid Dynamics (CFD), along with a prevalent turbulence model, Large Eddy Simulation (LES), to study the flow past rectangular cylinders. In an attempt to use...

  4. Dynamic procedure for filtered gyrokinetic simulations

    SciTech Connect (OSTI)

    Morel, P.; Banon Navarro, A.; Albrecht-Marc, M.; Carati, D. [Statistical and Plasma Physics Laboratory, Universite Libre de Bruxelles, Bruxelles 1050 (Belgium); Merz, F.; Goerler, T.; Jenko, F. [Max-Planck-Institut fuer Plasmaphysik, EURATOM Association, D-85748 Garching (Germany)

    2012-01-15T23:59:59.000Z

    Large eddy simulations (LES) of gyrokinetic plasma turbulence are investigated as interesting candidates to decrease the computational cost. A dynamic procedure is implemented in the gene code, allowing for dynamic optimization of the free parameters of the LES models (setting the amplitudes of dissipative terms). Employing such LES methods, one recovers the free energy and heat flux spectra obtained from highly resolved direct numerical simulations. Systematic comparisons are performed for different values of the temperature gradient and magnetic shear, parameters which are of prime importance in ion temperature gradient driven turbulence. Moreover, the degree of anisotropy of the problem, which can vary with parameters, can be adapted dynamically by the method that shows gyrokinetic large eddy simulation to be a serious candidate to reduce numerical cost of gyrokinetic solvers.

  5. Spin dynamics simulations at AGS

    SciTech Connect (OSTI)

    Huang, H.; MacKay, W.W.; Meot, F.; Roser, T.

    2010-05-23T23:59:59.000Z

    To preserve proton polarization through acceleration, it is important to have a correct model of the process. It has been known that with the insertion of the two helical partial Siberian snakes in the Alternating Gradient Synchrotron (AGS), the MAD model of AGS can not deal with a field map with offset orbit. The stepwise ray-tracing code Zgoubi provides a tool to represent the real electromagnetic fields in the modeling of the optics and spin dynamics for the AGS. Numerical experiments of resonance crossing, including spin dynamics in presence of the snakes and Q-jump, have been performed in AGS lattice models, using Zgoubi. This contribution reports on various results so obtained.

  6. Computational fluid dynamics (CFD) simulations of aerosol in a u-shaped steam generator tube 

    E-Print Network [OSTI]

    Longmire, Pamela

    2009-05-15T23:59:59.000Z

    To quantify primary side aerosol retention, an Eulerian/Lagrangian approach was used to investigate aerosol transport in a compressible, turbulent, adiabatic, internal, wall-bounded flow. The ARTIST experimental project ...

  7. Computational fluid dynamics (CFD) simulations of aerosol in a u-shaped steam generator tube

    E-Print Network [OSTI]

    Longmire, Pamela

    2009-05-15T23:59:59.000Z

    Department) for all the support I received while researching and writing this dissertation and to the U.S. Nuclear Regulatory Commission, Office of Nuclear Regulatory Research, Division of Systems Analysis and Regulatory Effectiveness, Safety Margins... in PWRs. Table 1 list NPPs where SGTR events have occurred, the date, leakage rate of radioactive material and the cause of the SGTR. NUREG/CR-6365 reports the first SGTR event occurred in 1975 at Point Beach Unit 1, while the most recent event...

  8. A visual simulation playground for engineering dynamics

    E-Print Network [OSTI]

    Fong, Donald Brian

    2008-10-10T23:59:59.000Z

    A VISUAL SIMULATION PLAYGROUND FOR ENGINEERING DYNAMICS A Thesis by DONALD BRIAN FONG Submitted to the O ce of Graduate Studies of Texas A&M University in partial ful llment of the requirements for the degree of MASTER OF SCIENCE August 2008 Major... Subject: Visualization Sciences A VISUAL SIMULATION PLAYGROUND FOR ENGINEERING DYNAMICS A Thesis by DONALD BRIAN FONG Submitted to the O ce of Graduate Studies of Texas A&M University in partial ful llment of the requirements for the degree of MASTER...

  9. Model Validation with Hybrid Dynamic Simulation

    SciTech Connect (OSTI)

    Huang, Zhenyu; Kosterev, Dmitry; Guttromson, Ross T.; Nguyen, Tony B.

    2006-06-22T23:59:59.000Z

    Abstract—Model validation has been one of the central topics in power engineering studies for years. As model validation aims at obtaining reasonable models to represent actual behavior of power system components, it has been essential to validate models against actual measurements or known benchmark behavior. System-wide model simulation results can be compared with actual recordings. However, it is difficult to construct a simulation case for a large power system such as the WECC system and to narrow down to problematic models in a large system. Hybrid dynamic simulation with its capability of injecting external signals into dynamic simulation enables rigorous comparison of measurements and simulation in a small subsystem of interest. This paper presents such a model validation methodology with hybrid dynamic simulation. Two application examples on generator and load model validation are presented to show the validity of this model validation methodology. This methodology is further extended for automatic model validation and dichotomous subsystem model validation. A few methods to define model quality indices have been proposed to quantify model error for model validation criteria development.

  10. CFD modeling of entrained-flow coal gasifiers with improved physical and chemical sub-models

    SciTech Connect (OSTI)

    Ma, J.; Zitney, S.

    2012-01-01T23:59:59.000Z

    Optimization of an advanced coal-fired integrated gasification combined cycle system requires an accurate numerical prediction of gasifier performance. While the turbulent multiphase reacting flow inside entrained-flow gasifiers has been modeled through computational fluid dynamic (CFD), the accuracy of sub-models requires further improvement. Built upon a previously developed CFD model for entrained-flow gasification, the advanced physical and chemical sub-models presented here include a moisture vaporization model with consideration of high mass transfer rate, a coal devolatilization model with more species to represent coal volatiles and heating rate effect on volatile yield, and careful selection of global gas phase reaction kinetics. The enhanced CFD model is applied to simulate two typical oxygen-blown entrained-flow configurations including a single-stage down-fired gasifier and a two-stage up-fired gasifier. The CFD results are reasonable in terms of predicted carbon conversion, syngas exit temperature, and syngas exit composition. The predicted profiles of velocity, temperature, and species mole fractions inside the entrained-flow gasifier models show trends similar to those observed in a diffusion-type flame. The predicted distributions of mole fractions of major species inside both gasifiers can be explained by the heterogeneous combustion and gasification reactions and the homogeneous gas phase reactions. It was also found that the syngas compositions at the CFD model exits are not in chemical equilibrium, indicating the kinetics for both heterogeneous and gas phase homogeneous reactions are important. Overall, the results achieved here indicate that the gasifier models reported in this paper are reliable and accurate enough to be incorporated into process/CFD co-simulations of IGCC power plants for systemwide design and optimization.

  11. Simulations of Particle Dynamics in Magnetorheological Fluids

    E-Print Network [OSTI]

    . Reitich 2 , M.R. Jolly 3 , H.T. Banks 1 , Kazi Ito 1 Abstract We present particle dynamics simulations transformed from a liquid state to that of a Bingham solid upon application of a magnetic (resp., electric as these present a number of advantages over their electric counterparts. These include higher achievable yield

  12. Simulation of plasmaneutral dynamics for radiation cooling

    E-Print Network [OSTI]

    Najmabadi, Farrokh

    the heat flux effectively for future power plants. That is, radiation due to impurities will lower and increase the required pumping speed con- siderably in a power plant. In principle, the plasma energySimulation of plasma­neutral dynamics for radiation cooling Bong Ju Lee , F. Najmabadi Fusion

  13. 2. Unit Operation Dynamic simulation Unit operation

    E-Print Network [OSTI]

    Hong, Deog Ki

    specification . 2.2 Heat transfer equipment Air cooler, cooler/heater, heat exchanger, fired heater LNG multi flow heat exchanger . 2.3 Piping equipment Mixer, tee, pipe, gas pipe, valve, relief valve . 2.4 Rotating equipment Centrifugal compressor or expander, reciprocating compressor pump ,dynamic simulation

  14. How to use CFD for Wind in Terrain ... real-life experience!

    E-Print Network [OSTI]

    : · Turbulence modelling / numerical methods · Inclusion of wind turbine wake · Temperature stratification 2 study 3. Construction and operation 4. Wind turbine breakdown! 5. Wind measurements / CFD simulations1 How to use CFD for Wind in Terrain ... real-life experience! CFD day at Suzlon, October 2007 A

  15. Molecular dynamics simulation and ab intio studies of electrolytes...

    Broader source: Energy.gov (indexed) [DOE]

    DFT calculations on molecular clusters and electrode surfaces, reactive molecular dynamics simulations allowing modeling of SEI formation, and classical molecular dynamics...

  16. Atomistic Simulation of Nafion Membrane: 2. Dynamics of Water...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2. Dynamics of Water Molecules and Hydronium Ions. Atomistic Simulation of Nafion Membrane: 2. Dynamics of Water Molecules and Hydronium Ions. Abstract: We have performed a...

  17. An efficient parallelization scheme for molecular dynamics simulations...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical An efficient parallelization scheme for molecular dynamics...

  18. Molecular dynamics simulations of ion range profiles for heavy...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    simulations of ion range profiles for heavy ions in light targets. Molecular dynamics simulations of ion range profiles for heavy ions in light targets. Abstract: The determination...

  19. Molecular Dynamics Simulations of Uranyl and Uranyl Carbonate...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Simulations of Uranyl and Uranyl Carbonate Adsorption at Alumino-silicate Surfaces. Molecular Dynamics Simulations of Uranyl and Uranyl Carbonate Adsorption at Alumino-silicate...

  20. Head Loss Evaluation in a PWR Reactor Vessel Using CFD Analysis

    SciTech Connect (OSTI)

    Ji Hwan Jeong; Jong Pil Park [School of Mechanical Engineering, Pusan National University, Enesys Jangjeon-dong, Geumjeong-gu, Busan (Korea, Republic of); Byoung-Sub Han [Jangdae-dong, Yusong-gu, Daejeon (Korea, Republic of)

    2006-07-01T23:59:59.000Z

    Nuclear vendors and utilities perform lots of simulations and analyses in order to ensure the safe operation of nuclear power plants (NPPs). In general, the simulations are carried out using vendor-specific design codes and best-estimate system analysis codes and most of them were developed based on 1-dimensional lumped parameter models. During the past decade, however, computers, parallel computation methods, and 3-dimensional computational fluid dynamics (CFD) codes have been dramatically enhanced. It is believed to be beneficial to take advantage of advanced commercial CFD codes in safety analysis and design of NPPs. The present work aims to analyze the flow distribution in downcomer and lower plenum of Korean standard nuclear power plants (KSNPs) using STAR-CD. The lower plenum geometry of a PWR is very complicated since there are so many reactor internals, which hinders in CFD analysis for real reactor geometry up to now. The present work takes advantage of 3D CAD model so that real geometry of lower plenum is used. The results give a clear figure about flow fields in the reactor vessel, which is one of major safety concerns. The calculated pressure drop across downcomer and lower plenum appears to be in good agreement with the data in engineering calculation note. A algorithm which can evaluate head loss coefficient which is necessary for thermal-hydraulic system code running was suggested based on this CFD analysis results. (authors)

  1. FPGA-BASED MULTIGRID COMPUTATION FOR MOLECULAR DYNAMICS SIMULATIONS

    E-Print Network [OSTI]

    Herbordt, Martin

    FPGA-BASED MULTIGRID COMPUTATION FOR MOLECULAR DYNAMICS SIMULATIONS Yongfeng Gu Martin C. Herbordt serial code. 1. INTRODUCTION Molecular Dynamics simulations (MD) are a fundamental tool for gaining Computer Architecture and Automated Design Laboratory Department of Electrical and Computer Engineering

  2. Software Framework for Advanced Power Plant Simulations

    SciTech Connect (OSTI)

    John Widmann; Sorin Munteanu; Aseem Jain; Pankaj Gupta; Mark Moales; Erik Ferguson; Lewis Collins; David Sloan; Woodrow Fiveland; Yi-dong Lang; Larry Biegler; Michael Locke; Simon Lingard; Jay Yun

    2010-08-01T23:59:59.000Z

    This report summarizes the work accomplished during the Phase II development effort of the Advanced Process Engineering Co-Simulator (APECS). The objective of the project is to develop the tools to efficiently combine high-fidelity computational fluid dynamics (CFD) models with process modeling software. During the course of the project, a robust integration controller was developed that can be used in any CAPE-OPEN compliant process modeling environment. The controller mediates the exchange of information between the process modeling software and the CFD software. Several approaches to reducing the time disparity between CFD simulations and process modeling have been investigated and implemented. These include enabling the CFD models to be run on a remote cluster and enabling multiple CFD models to be run simultaneously. Furthermore, computationally fast reduced-order models (ROMs) have been developed that can be 'trained' using the results from CFD simulations and then used directly within flowsheets. Unit operation models (both CFD and ROMs) can be uploaded to a model database and shared between multiple users.

  3. Molecular Dynamics Simulations on High-Performance Reconfigurable

    E-Print Network [OSTI]

    Herbordt, Martin

    23 Molecular Dynamics Simulations on High-Performance Reconfigurable Computing Systems MATT CHIU. 2010. Molecular dynamics simulations on high performance recon- figurable computing systems. ACM Trans://doi.acm.org/10.1145/1862648.1862653. 1. INTRODUCTION Molecular dynamics simulation (MD) is a

  4. Dynamic Simulation of Electric Machines on FPGA Boards

    E-Print Network [OSTI]

    Zambreno, Joseph A.

    Dynamic Simulation of Electric Machines on FPGA Boards Hao Chen, Song Sun, Dionysios C. Aliprantis USA Abstract--This paper presents the implementation of an induc- tion machine dynamic simulation] devices. Herein, the goal is to implement an entire dynamic simulation of an induction machine on a single

  5. Numerical Simulation of the Flow Field in 3D Eccentric Annular and 2D Centered Labyrinth Seals for Comparison with Experimental LDA Data 

    E-Print Network [OSTI]

    Vijaykumar, Anand

    2011-02-22T23:59:59.000Z

    The flow field in an annular seal is simulated for synchronous circular whirl orbits with 60Hz whirl frequency and a clearance/radius ratio of 0.0154 using the Fluent Computational Fluid Dynamics (CFD) code. Fluent's Moving ...

  6. IGCC Dynamic Simulator and Training Center

    SciTech Connect (OSTI)

    Zitney, S.E.; Erbes, M.R. (Enginomix, LLC)

    2006-10-01T23:59:59.000Z

    Integrated Gasification Combined Cycle (IGCC) is emerging as the technology of choice for providing clean, low-cost electricity for the next generation of coal-fired power plants and will play a central role in the development of high-efficiency, zero-emissions power plants such as FutureGen. Several major utilities and developers recently announced plans to build IGCC plants and other major utilities are evaluating IGCC’s suitability for base-load capacity additions. This recent surge of attention to IGCC power generation is creating a growing demand for experience with the analysis, operation, and control of commercial-scale IGCC plants. To meet this need, the National Energy Technology Laboratory (NETL) has launched a project to develop a generic, full-scope, IGCC dynamic plant simulator for use in establishing a state-of-the-art simulator training center at West Virginia University’s (WVU) National Research Center for Coal and Energy (NRCCE). The IGCC Dynamic Simulator & Training (DS&T) Center will be established under the auspices of the Collaboratory for Process & Dynamic Systems Modeling (“Collaboratory”) organized between NETL, WVU, the University of Pittsburgh, and Carnegie Mellon University.

  7. Bonneville Project: CFD of the Spillway Tailrace

    SciTech Connect (OSTI)

    Rakowski, Cynthia L.; Serkowski, John A.; Richmond, Marshall C.; Romero Gomez, Pedro DJ

    2012-11-19T23:59:59.000Z

    US Army Corps of Engineers, Portland District (CENWP) operates the Bonneville Lock and Dam Project on the Columbia River. High spill flows that occurred during 2011 moved a large volume of rock from downstream of the spillway apron to the stilling basin and apron. Although 400 cubic yards of rocks were removed from the stilling basin, there are still large volumes of rock downstream of the apron that could, under certain flow conditions, move upstream into the stilling basin. CENWP is investigating operational changes that could be implemented to minimize future movement of rock into the stilling basin. A key analysis tool to develop these operational changes is a computational fluid dynamics (CFD) model of the spillway. A free-surface CFD model of the Bonneville spillway tailrace was developed and applied for four flow scenarios. These scenarios looked at the impact of flow volume and flow distribution on tailrace hydraulics. The simulation results showed that areas of upstream flow existed near the river bed downstream of the apron, on the apron, and within the stilling basin for all flows. For spill flows of 300 kcfs, the cross-stream and downstream extent of the recirculation zones along Cascade and Bradford Island was very dependent on the spill pattern. The center-loaded pattern had much larger recirculation zones than the flat or bi-modal pattern. The lower flow (200 kcfs) with a flat pattern had a very large recirculation zone that extended half way across the channel near the river bed. A single flow scenario (300 kcfs of flow in a relatively flat spill pattern) was further interrogated using Lagrangian particle tracking. The tracked particles (with size and mass) showed the upstream movement of sediments onto the concrete apron and against the vertical wall between the apron and the stilling basin from seed locations downstream of the apron and on the apron.

  8. Dynamics Within an Organisation: Temporal Specification, Simulation and Evaluation

    E-Print Network [OSTI]

    Treur, Jan

    - 1 - Dynamics Within an Organisation: Temporal Specification, Simulation and Evaluation Catholijn is its dynamics. In this paper different types of specifications of properties of the dynamics within an organisation are introduced. Supporting tools for specification, simulation and analysis of dynamics within

  9. TANK48 CFD MODELING ANALYSIS

    SciTech Connect (OSTI)

    Lee, S.

    2011-05-17T23:59:59.000Z

    The process of recovering the waste in storage tanks at the Savannah River Site (SRS) typically requires mixing the contents of the tank to ensure uniformity of the discharge stream. Mixing is accomplished with one to four dual-nozzle slurry pumps located within the tank liquid. For the work, a Tank 48 simulation model with a maximum of four slurry pumps in operation has been developed to estimate flow patterns for efficient solid mixing. The modeling calculations were performed by using two modeling approaches. One approach is a single-phase Computational Fluid Dynamics (CFD) model to evaluate the flow patterns and qualitative mixing behaviors for a range of different modeling conditions since the model was previously benchmarked against the test results. The other is a two-phase CFD model to estimate solid concentrations in a quantitative way by solving the Eulerian governing equations for the continuous fluid and discrete solid phases over the entire fluid domain of Tank 48. The two-phase results should be considered as the preliminary scoping calculations since the model was not validated against the test results yet. A series of sensitivity calculations for different numbers of pumps and operating conditions has been performed to provide operational guidance for solids suspension and mixing in the tank. In the analysis, the pump was assumed to be stationary. Major solid obstructions including the pump housing, the pump columns, and the 82 inch central support column were included. The steady state and three-dimensional analyses with a two-equation turbulence model were performed with FLUENT{trademark} for the single-phase approach and CFX for the two-phase approach. Recommended operational guidance was developed assuming that local fluid velocity can be used as a measure of sludge suspension and spatial mixing under single-phase tank model. For quantitative analysis, a two-phase fluid-solid model was developed for the same modeling conditions as the single-phase model. The modeling results show that the flow patterns driven by four pump operation satisfy the solid suspension requirement, and the average solid concentration at the plane of the transfer pump inlet is about 12% higher than the tank average concentrations for the 70 inch tank level and about the same as the tank average value for the 29 inch liquid level. When one of the four pumps is not operated, the flow patterns are satisfied with the minimum suspension velocity criterion. However, the solid concentration near the tank bottom is increased by about 30%, although the average solid concentrations near the transfer pump inlet have about the same value as the four-pump baseline results. The flow pattern results show that although the two-pump case satisfies the minimum velocity requirement to suspend the sludge particles, it provides the marginal mixing results for the heavier or larger insoluble materials such as MST and KTPB particles. The results demonstrated that when more than one jet are aiming at the same position of the mixing tank domain, inefficient flow patterns are provided due to the highly localized momentum dissipation, resulting in inactive suspension zone. Thus, after completion of the indexed solids suspension, pump rotations are recommended to avoid producing the nonuniform flow patterns. It is noted that when tank liquid level is reduced from the highest level of 70 inches to the minimum level of 29 inches for a given number of operating pumps, the solid mixing efficiency becomes better since the ratio of the pump power to the mixing volume becomes larger. These results are consistent with the literature results.

  10. Brownian Dynamics Simulation of Protein Solutions: Structural and Dynamical Properties

    SciTech Connect (OSTI)

    Mereghetti, Paolo; Gabdoulline, Razif; Wade, Rebecca C.

    2010-12-01T23:59:59.000Z

    The study of solutions of biomacromolecules provides an important basis for understanding the behavior of many fundamental cellular processes, such as protein folding, self-assembly, biochemical reactions, and signal transduction. Here, we describe a Brownian dynamics simulation procedure and its validation for the study of the dynamic and structural properties of protein solutions. In the model used, the proteins are treated as atomically detailed rigid bodies moving in a continuum solvent. The protein-protein interaction forces are described by the sum of electrostatic interaction, electrostatic desolvation, nonpolar desolvation, and soft-core repulsion terms. The linearized Poisson-Boltzmann equation is solved to compute electrostatic terms. Simulations of homogeneous solutions of three different proteins with varying concentrations, pH, and ionic strength were performed. The results were compared to experimental data and theoretical values in terms of long-time self-diffusion coefficients, second virial coefficients, and structure factors. The results agree with the experimental trends and, in many cases, experimental values are reproduced quantitatively. There are no parameters specific to certain protein types in the interaction model, and hence the model should be applicable to the simulation of the behavior of mixtures of macromolecules in cell-like crowded environments.

  11. CFD Validation of Gas Injection into Stagnant Water

    SciTech Connect (OSTI)

    Abdou, Ashraf A [ORNL

    2007-01-01T23:59:59.000Z

    Investigations in the area of two-phase flow at the Oak Ridge National Laboratory's (ORNL) Spallation Neutron Source (SNS) facility are progressing. It is expected that the target vessel lifetime could be extended by introducing gas into the liquid mercury target. As part of an effort to validate the two-phase computational fluid dynamics (CFD) model, simulations and experiments of gas injection in stagnant water have been completed. The volume of fluid (VOF) method as implemented in ANSYS-CFX was used to simulate the unsteady two-phase flow of gas injection into stagnant water. Flow visualization data were obtained with a high-speed camera for the comparison of predicted and measured bubble sizes and shapes at various stages of the bubble growth, detachment, and gravitational rise. The CFD model is validated with these experimental measurements at different gas flow rates. The acoustic waves emitted at the time of detachment and during subsequent oscillations of the bubble were recorded with a microphone. The acoustic signature aspect of this validation is particularly interesting since it has applicability to the injection of gas into liquid mercury, which is opaque.

  12. Dynamic Simulators | netl.doe.gov

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville Power AdministrationField Campaign:INEA :Work with Jefferson Lab |NuclearDynamic Simulators NETL

  13. AI-Based Simulation: An Alternative to Numerical Simulation and Modeling

    E-Print Network [OSTI]

    Mohaghegh, Shahab

    : Numerical Modeling, Simulation, Artificial Intelligence, Data Min- ing, Reservoir Modeling, Reservoir data for brown fields. The run-time of AI-Based reservoir models that provide complete field responses Computational Fluid Dynamics (CFD) to Numer- ical Reservoir Simulation (NRS) most of the computational modeling

  14. Simulation of spray drying in superheated steam using computational fluid dynamics

    SciTech Connect (OSTI)

    Frydman, A.; Vasseur, J.; Ducept, F.; Sionneau, M.; Moureh, J.

    1999-09-01T23:59:59.000Z

    This paper presents a numerical simulation and experimental validation of a spray dryer using superheated steam instead of air as drying medium, modeled with a computational fluid dynamics (CFD) code. The model describes momentum, heat and mass transfer between two phases--a discrete phase of droplets, and a continuous gas phase--through a finite volume method. For the simulation, droplet size distribution is represented by 6 discrete classes of diameter, fitting to the experimental distribution injected from the nozzle orifice, taking into account their peculiar shrinkage during drying. This model is able to predict the most important features of the dryer: fields of gas temperature and gas velocity inside the chamber, droplets trajectories and eventual deposits on to the wall. The results of simulation are compared to a pilot scale dryer, using water. In the absence of risk of power ignition in steam, the authors have tested rather high steam inlet temperature (973K), thus obtaining a high volumic efficiency. The model is validated by comparison between experimental and predicted values of temperature inside the chamber, verifying the coupling between the 3 different types of transfer without adjustment. This type of model can be used for chamber design, or scale up. Using superheated steam instead of air in a spray dryer can allow a high volumic evaporation rate (20 k.h.m{sup 3}), high energy recovery and better environment control.

  15. CFD Simulation of Riser VIV

    E-Print Network [OSTI]

    Huang, Zhiming

    2012-07-16T23:59:59.000Z

    and gas exploration and developments have been moving fast toward increasingly deeper water depth, i.e. 3,000m in Gulf of Mexico. Majority of the subsea wells are tied back to a surface platform through long risers, including steel catenary risers..., flexible risers, free standing risers, bundled risers, or top tensioned risers (ASME B31.4, 2002, ASME B31.8a, 2001, API 1111, 1999). These risers provide fluid conduit for fluid transport between subsea wells and surface platform, and protect...

  16. Plasticity of metal wires in torsion: molecular dynamics and dislocation dynamics simulations

    E-Print Network [OSTI]

    Cai, Wei

    Plasticity of metal wires in torsion: molecular dynamics and dislocation dynamics simulations-4040 Abstract The orientation dependent plasticity in metal nanowires is investigated using molecular dynamics metal wires controls the mechanisms of plastic deformation. For wires oriented along 110 , dislocations

  17. Simulating Hamiltonian Dynamics with a Truncated Taylor Series

    E-Print Network [OSTI]

    Berry, Dominic W.

    We describe a simple, efficient method for simulating Hamiltonian dynamics on a quantum computer by approximating the truncated Taylor series of the evolution operator. Our method can simulate the time evolution of a wide ...

  18. Molecular Dynamics Simulation Studies of Electrolytes and Electrolyte...

    Broader source: Energy.gov (indexed) [DOE]

    and is lower than the barrier for opening EC cyclic radical. ReaxFF molecular dynamics simulations show similar barriers in gas and condensed phases for these reactions....

  19. Molecular dynamics simulation and ab intio studies of electrolytes...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation es058smith2011o.pdf More Documents & Publications Molecular Dynamics Simulation Studies of...

  20. Scaling studies and conceptual experiment designs for NGNP CFD assessment

    SciTech Connect (OSTI)

    D. M. McEligot; G. E. McCreery

    2004-11-01T23:59:59.000Z

    The objective of this report is to document scaling studies and conceptual designs for flow and heat transfer experiments intended to assess CFD codes and their turbulence models proposed for application to prismatic NGNP concepts. The general approach of the project is to develop new benchmark experiments for assessment in parallel with CFD and coupled CFD/systems code calculations for the same geometry. Two aspects of the complex flow in an NGNP are being addressed: (1) flow and thermal mixing in the lower plenum ("hot streaking" issue) and (2) turbulence and resulting temperature distributions in reactor cooling channels ("hot channel" issue). Current prismatic NGNP concepts are being examined to identify their proposed flow conditions and geometries over the range from normal operation to decay heat removal in a pressurized cooldown. Approximate analyses have been applied to determine key non-dimensional parameters and their magnitudes over this operating range. For normal operation, the flow in the coolant channels can be considered to be dominant turbulent forced convection with slight transverse property variation. In a pressurized cooldown (LOFA) simulation, the flow quickly becomes laminar with some possible buoyancy influences. The flow in the lower plenum can locally be considered to be a situation of multiple hot jets into a confined crossflow -- with obstructions. Flow is expected to be turbulent with momentumdominated turbulent jets entering; buoyancy influences are estimated to be negligible in normal full power operation. Experiments are needed for the combined features of the lower plenum flows. Missing from the typical jet experiments available are interactions with nearby circular posts and with vertical posts in the vicinity of vertical walls - with near stagnant surroundings at one extreme and significant crossflow at the other. Two types of heat transfer experiments are being considered. One addresses the "hot channel" problem, if necessary. The second type will treat heated jets entering a model plenum. Unheated MIR (Matched-Index-of-Refraction) experiments are first steps when the geometry is complicated. One does not want to use a computational technique which will not even handle constant properties properly. The purpose of the fluid dynamics experiments is to develop benchmark databases for the assessment of CFD solutions of the momentum equations, scalar mixing and turbulence models for typical NGNP plenum geometries in the limiting case of negligible buoyancy and constant fluid properties. As indicated by the scaling studies, in normal full power operation of a typical NGNP conceptual design, buoyancy influences should be negligible in the lower plenum. The MIR experiment will simulate flow features of the paths of jets as they mix in flowing through the array of posts in a lower plenum en route to the single exit duct. Conceptual designs for such experiments are described.

  1. Computational fluid dynamic simulations of chemical looping fuel reactors utilizing gaseous fuels

    SciTech Connect (OSTI)

    Mahalatkar, K.; Kuhlman, J.; Huckaby, E.D.; O'Brien, T.

    2011-01-01T23:59:59.000Z

    A computational fluid dynamic(CFD) model for the fuel reactor of chemical looping combustion technology has been developed,withspecialfocusonaccuratelyrepresentingtheheterogeneous chemicalreactions.Acontinuumtwo-fluidmodelwasusedtodescribeboththegasandsolidphases. Detailedsub-modelstoaccountforfluid–particleandparticle–particleinteractionforceswerealso incorporated.Twoexperimentalcaseswereanalyzedinthisstudy(Son andKim,2006; Mattisonetal., 2001). SimulationswerecarriedouttotestthecapabilityoftheCFDmodeltocapturechangesinoutletgas concentrationswithchangesinnumberofparameterssuchassuperficialvelocity,metaloxide concentration,reactortemperature,etc.Fortheexperimentsof Mattissonetal.(2001), detailedtime varyingoutletconcentrationvalueswerecompared,anditwasfoundthatCFDsimulationsprovideda reasonablematchwiththisdata.

  2. ASTROPHYSICAL FLUID DYNAMICS VIA DIRECT STATISTICAL SIMULATION

    SciTech Connect (OSTI)

    Tobias, S. M. [Department of Applied Mathematics, University of Leeds, Leeds LS2 9JT (United Kingdom); Dagon, K.; Marston, J. B., E-mail: smt@maths.leeds.ac.uk [Department of Physics, Brown University, Providence, RI 02912-1843 (United States)

    2011-02-01T23:59:59.000Z

    In this paper, we introduce the concept of direct statistical simulation for astrophysical flows. This technique may be appropriate for problems in astrophysical fluids where the instantaneous dynamics of the flows are of secondary importance to their statistical properties. We give examples of such problems including mixing and transport in planets, stars, and disks. The method is described for a general set of evolution equations, before we consider the specific case of a spectral method optimized for problems on a spherical surface. The method is illustrated for the simplest non-trivial example of hydrodynamics and magnetohydrodynamics on a rotating spherical surface. We then discuss possible extensions of the method both in terms of computational methods and the range of astrophysical problems that are of interest.

  3. CADS:Cantera Aerosol Dynamics Simulator.

    SciTech Connect (OSTI)

    Moffat, Harry K.

    2007-07-01T23:59:59.000Z

    This manual describes a library for aerosol kinetics and transport, called CADS (Cantera Aerosol Dynamics Simulator), which employs a section-based approach for describing the particle size distributions. CADS is based upon Cantera, a set of C++ libraries and applications that handles gas phase species transport and reactions. The method uses a discontinuous Galerkin formulation to represent the particle distributions within each section and to solve for changes to the aerosol particle distributions due to condensation, coagulation, and nucleation processes. CADS conserves particles, elements, and total enthalpy up to numerical round-off error, in all of its formulations. Both 0-D time dependent and 1-D steady state applications (an opposing-flow flame application) have been developed with CADS, with the initial emphasis on developing fundamental mechanisms for soot formation within fires. This report also describes the 0-D application, TDcads, which models a time-dependent perfectly stirred reactor.

  4. Processes and Procedures for Application of CFD to Nuclear Reactor Safety Analysis

    SciTech Connect (OSTI)

    Richard W. Johnson; Richard R. Schultz; Patrick J. Roache; Ismail B. Celik; William D. Pointer; Yassin A. Hassan

    2006-09-01T23:59:59.000Z

    Traditionally, nuclear reactor safety analysis has been performed using systems analysis codes such as RELAP5, which was developed at the INL. However, goals established by the Generation IV program, especially the desire to increase efficiency, has lead to an increase in operating temperatures for the reactors. This increase pushes reactor materials to operate towards their upper temperature limits relative to structural integrity. Because there will be some finite variation of the power density in the reactor core, there will be a potential for local hot spots to occur in the reactor vessel. Hence, it has become apparent that detailed analysis will be required to ensure that local ‘hot spots’ do not exceed safety limits. It is generally accepted that computational fluid dynamics (CFD) codes are intrinsically capable of simulating fluid dynamics and heat transport locally because they are based on ‘first principles.’ Indeed, CFD analysis has reached a fairly mature level of development, including the commercial level. However, CFD experts are aware that even though commercial codes are capable of simulating local fluid and thermal physics, great care must be taken in their application to avoid errors caused by such things as inappropriate grid meshing, low-order discretization schemes, lack of iterative convergence and inaccurate time-stepping. Just as important is the choice of a turbulence model for turbulent flow simulation. Turbulence models model the effects of turbulent transport of mass, momentum and energy, but are not necessarily applicable for wide ranges of flow types. Therefore, there is a well-recognized need to establish practices and procedures for the proper application of CFD to simulate flow physics accurately and establish the level of uncertainty of such computations. The present document represents contributions of CFD experts on what the basic practices, procedures and guidelines should be to aid CFD analysts to obtain accurate estimates of the flow and energy transport as applied to nuclear reactor safety. However, it is expected that these practices and procedures will require updating from time to time as research and development affect them or replace them with better procedures. The practices and procedures are categorized into five groups. These are: 1.Code Verification 2.Code and Calculation Documentation 3.Reduction of Numerical Error 4.Quantification of Numerical Uncertainty (Calculation Verification) 5.Calculation Validation. These five categories have been identified from procedures currently required of CFD simulations such as those required for publication of a paper in the ASME Journal of Fluids Engineering and from the literature such as Roache [1998]. Code verification refers to the demonstration that the equations of fluid and energy transport have been correctly coded in the CFD code. Code and calculation documentation simply means that the equations and their discretizations, etc., and boundary and initial conditions used to pose the fluid flow problem are fully described in available documentation. Reduction of numerical error refers to practices and procedures to lower numerical errors to negligible or very low levels as is reasonably possible (such as avoiding use of first-order discretizations). The quantification of numerical uncertainty is also known as calculation verification. This means that estimates are made of numerical error to allow the characterization of the numerical

  5. The use of dynamic adaptive chemistry in combustion simulation of gasoline surrogate fuels

    SciTech Connect (OSTI)

    Liang, Long; Raman, Sumathy; Farrell, John T. [Corporate Strategic Research Laboratories, ExxonMobil Research and Engineering Company, 1545 Route 22 East, Annandale, NJ 08801 (United States); Stevens, John G. [Corporate Strategic Research Laboratories, ExxonMobil Research and Engineering Company, 1545 Route 22 East, Annandale, NJ 08801 (United States); Department of Mathematical Sciences, Montclair State University, Montclair, NJ 07043 (United States)

    2009-07-15T23:59:59.000Z

    A computationally efficient dynamic adaptive chemistry (DAC) scheme is described that permits on-the-fly mechanism reduction during reactive flow calculations. The scheme reduces a globally valid full mechanism to a locally, instantaneously applicable smaller mechanism. Previously we demonstrated its applicability to homogeneous charge compression ignition (HCCI) problems with n-heptane [L. Liang, J.G. Stevens, J.T. Farrell, Proc. Combust. Inst. 32 (2009) 527-534]. In this work we demonstrate the broader utility of the DAC scheme through the simulation of HCCI and shock tube ignition delay times (IDT) for three gasoline surrogates, including two- and three-component blends of primary reference fuels (PRF) and toluene reference fuels (TRF). Both a detailed 1099-species mechanism and a skeletal 150-species mechanism are investigated as the full mechanism to explore the impact of fuel complexity on the DAC scheme. For all conditions studied, pressure and key species profiles calculated using the DAC scheme are in excellent agreement with the results obtained using the full mechanisms. For the HCCI calculations using the 1099- and 150-species mechanisms, the DAC scheme achieves 70- and 15-fold CPU time reductions, respectively. For the IDT problems, corresponding speed-up factors of 10 and two are obtained. Practical guidance is provided for choosing the search-initiating species set, selecting the threshold, and implementing the DAC scheme in a computational fluid dynamics (CFD) framework. (author)

  6. Sensitivity, Approximation and Uncertainty in Power System Dynamic Simulation

    E-Print Network [OSTI]

    1 Sensitivity, Approximation and Uncertainty in Power System Dynamic Simulation Ian A. Hiskens, Fellow, IEEE Jassim Alseddiqui Student Member, IEEE Abstract-- Parameters of power system models the influence of uncertainty in simulations of power system dynamic behaviour. It is shown that trajectory

  7. A Qualitative Simulation Approach for Fuzzy Dynamical Models

    E-Print Network [OSTI]

    Bontempi, Gianluca

    .g., a nuclear power plant in unexpected emergency situations) or because if does not yet exist (eA Qualitative Simulation Approach for Fuzzy Dynamical Models ANDREA BONARINI and GIANLUCA BONTEMPI Politecnico di Milano This article deal with simulation of approximate models of dynamic systems. We propose

  8. Dynamic wind turbine models in power system simulation tool

    E-Print Network [OSTI]

    Dynamic wind turbine models in power system simulation tool DIgSILENT Anca D. Hansen, Florin Iov Iov, Poul Sørensen, Nicolaos Cutululis, Clemens Jauch, Frede Blaabjerg Title: Dynamic wind turbine system simulation tool PowerFactory DIgSILENT for different wind turbine concepts. It is the second

  9. Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy

    E-Print Network [OSTI]

    Fayer, Michael D.

    Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations the nature and dynamics of the phenol-benzene complex in the mixed solvent, benzene/CCl4. Under thermal used for the phenol-benzene interaction in the MD simulations is in good accord with the highest level

  10. Modelling and simulation of multidisciplinary dynamic systems Lead: A. Fakri.

    E-Print Network [OSTI]

    Baudoin, Geneviève

    Modelling and simulation of multidisciplinary dynamic systems Lead: A. Fakri. Permanent members: P. Integration of various engineering disciplines and the consideration of the dynamic control need a concurrent suited for the energy exchanges to study multidisciplinary dynamic engineering systems modelling. Our

  11. Simulation Algorithms in Vehicle System Dynamics MARTIN ARNOLD

    E-Print Network [OSTI]

    , hydraulic and other system components [1, 2], see also [3] for a summary of recent developments and [4 an overview on classical and more advanced simu- lation algorithms in vehicle system dynamics that are closelySimulation Algorithms in Vehicle System Dynamics MARTIN ARNOLD SUMMARY Multi-body dynamics may

  12. CFD modeling of commercial-scale entrained-flow coal gasifiers

    SciTech Connect (OSTI)

    Ma, J.; Zitney, S.

    2012-01-01T23:59:59.000Z

    Optimization of an advanced coal-fired integrated gasification combined cycle system requires an accurate numerical prediction of gasifier performance. Computational fluid dynamics (CFD) has been used to model the turbulent multiphase reacting flow inside commercial-scale entrained-flow coal gasifiers. Due to the complexity of the physical and chemical processes involved, the accuracy of sub-models requires further improvement. Built upon a previously developed CFD model for entrained-flow gasification, the advanced physical and chemical sub-models presented in this paper include a moisture vaporization model with consideration of high mass transfer rate and a coal devolatilization model with more species to represent coal volatiles and the heating rate effect on volatile yield. The global gas phase reaction kinetics is also carefully selected. To predict a reasonable peak temperature of the coal/O{sub 2} flame inside an entrained-flow gasifier, the reserve reaction of H{sub 2} oxidation is included in the gas phase reaction model. The enhanced CFD model is applied to simulate two typical commercial-scale oxygen-blown entrained-flow configurations including a single-stage down-fired gasifier and a two-stage up-fired gasifier. The CFD results are reasonable in terms of predicted carbon conversion, syngas exit temperature, and syngas exit composition. The predicted profiles of velocity, temperature, and species mole fractions inside the entrained-flow gasifier models show trends similar to those observed in a diffusion-type flame. The predicted distributions of mole fractions of major species inside both gasifiers can be explained by the heterogeneous combustion and gasification reactions and the homogeneous gas phase reactions. It was also found that the syngas compositions at the CFD model exits are not in chemical equilibrium, indicating the kinetics for both heterogeneous and gas phase homogeneous reactions are important. Overall, the results achieved here indicate that the gasifier models reported in this paper are reliable and accurate enough to be incorporated into process/CFD co-simulations of IGCC power plants for system-wide design and optimization.

  13. Kinetic simulations of plasmoid chain dynamics

    SciTech Connect (OSTI)

    Markidis, S. [High Performance Computing and Visualization (HPCViz) Department, KTH Royal Institute of Technology, Stockholm (Sweden)] [High Performance Computing and Visualization (HPCViz) Department, KTH Royal Institute of Technology, Stockholm (Sweden); Henri, P. [Université de Nice Sophia Antipolis, CNRS, Observatoire de la Côte d'Azur, Nice (France)] [Université de Nice Sophia Antipolis, CNRS, Observatoire de la Côte d'Azur, Nice (France); Lapenta, G. [Centrum voor Plasma-Astrofysica, Department Wiskunde, Katholieke Universiteit Leuven, Leuven (Belgium)] [Centrum voor Plasma-Astrofysica, Department Wiskunde, Katholieke Universiteit Leuven, Leuven (Belgium); Divin, A. [Swedish Institute of Space Physics, Uppsala (Sweden)] [Swedish Institute of Space Physics, Uppsala (Sweden); Goldman, M.; Newman, D. [Department of Physics and CIPS, University of Colorado, Boulder 80309-0390 (United States)] [Department of Physics and CIPS, University of Colorado, Boulder 80309-0390 (United States); Laure, E. [PDC and High Performance Computing and Visualization (HPCViz) Department, KTH Royal Institute of Technology, Stockholm (Sweden)] [PDC and High Performance Computing and Visualization (HPCViz) Department, KTH Royal Institute of Technology, Stockholm (Sweden)

    2013-08-15T23:59:59.000Z

    The dynamics of a plasmoid chain is studied with three dimensional Particle-in-Cell simulations. The evolution of the system with and without a uniform guide field, whose strength is 1/3 the asymptotic magnetic field, is investigated. The plasmoid chain forms by spontaneous magnetic reconnection: the tearing instability rapidly disrupts the initial current sheet generating several small-scale plasmoids that rapidly grow in size coalescing and kinking. The plasmoid kink is mainly driven by the coalescence process. It is found that the presence of guide field strongly influences the evolution of the plasmoid chain. Without a guide field, a main reconnection site dominates and smaller reconnection regions are included in larger ones, leading to an hierarchical structure of the plasmoid-dominated current sheet. On the contrary in presence of a guide field, plasmoids have approximately the same size and the hierarchical structure does not emerge, a strong core magnetic field develops in the center of the plasmoid in the direction of the existing guide field, and bump-on-tail instability, leading to the formation of electron holes, is detected in proximity of the plasmoids.

  14. Annual Report 1999 Environmental Dynamics and Simulation

    SciTech Connect (OSTI)

    NS Foster-Mills

    2000-06-28T23:59:59.000Z

    This annual report describes selected 1999 research accomplishments for the Environmental Dynamics and Simulation (ED and S) directorate, one of six research organizations in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). These accomplishments are representative of the different lines of research underway in the ED and S directorate. EMSL is one of US Department of Energy's (DOE) national scientific user facilities and is the centerpiece of DOE's commitment to providing world-class experimental, theoretical, and computational capabilities for solving the nation's environmental problems. Capabilities in the EMSL include over 100 major instrument systems for use by the resident research staff, their collaborators, and users of the EMSL. These capabilities are used to address the fundamental science that will be the basis for finding solutions to national environmental issues such as cleaning up contamianted areas at DOE sites across the country and developing green technologies that will reduce or eliminate future pollution production. The capabilities are also used to further the understanding of global climate change and environmental issues relevant to energy production and use and health effects resulting from exposure to contaminated environments.

  15. Molecular Dynamics Simulation Studies of Electrolytes andElectrolyte...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Merit Review and Peer Evaluation Meeting, June 7-11, 2010 -- Washington D.C. es058smith2010p.pdf More Documents & Publications Molecular dynamics simulation and ab intio...

  16. DYNAMIC SIMULATION OF THE TEMPORAL RESPONSE OF MICROSTRUCTURE FORMATION IN

    E-Print Network [OSTI]

    DYNAMIC SIMULATION OF THE TEMPORAL RESPONSE OF MICROSTRUCTURE FORMATION IN MAGNETORHEOLOGICAL in that the dielectric response of an ER fluid is studied in response to an electrical stimulus. These studies of MR

  17. Ab Initio Molecular Dynamics Simulations of Low-Energy Recoil...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    than the ions on lattice sites in perfect MO2. Citation: Xiao HY, Y Zhang, and WJ Weber.2012."Ab Initio Molecular Dynamics Simulations of Low-Energy Recoil Eventsin ThO2,...

  18. Molecular Dynamics Simulations of Heat Transfer In Nanoscale Liquid Films

    E-Print Network [OSTI]

    Kim, Bo Hung

    2010-07-14T23:59:59.000Z

    Molecular Dynamics (MD) simulations of nano-scale flows typically utilize fixed lattice crystal interactions between the fluid and stationary wall molecules. This approach cannot properly model thermal interactions at the wall-fluid interface...

  19. Simulation of the dynamic response of a damped taught string

    E-Print Network [OSTI]

    Favennec, Hervé

    2007-01-01T23:59:59.000Z

    Marine pipeline are facing new issues involved by the increase of the depth of exploited oil and gas reservoirs. This thesis discusses the changes in the dynamic behavior of marine pipelines and proposes a simple simulation ...

  20. Complete CFD analysis of a Velocity XL-5 RG with flight-test verification

    E-Print Network [OSTI]

    Schouten, Shane Michael

    2008-10-10T23:59:59.000Z

    of the canard wake and Computational Fluid Dynamics (CFD) were used to provide a clear picture of the flowfield around the aircraft. The first step of the project consisted of making a 3-D CAD model of the aircraft. This model was then used for the CFD...

  1. Liquid filtration simulation

    SciTech Connect (OSTI)

    Corey, I.; Bergman, W.

    1996-06-01T23:59:59.000Z

    We have a developed a computer code that simulates 3-D filtration of suspended particles in fluids in realistic filter structures. This code, being the most advanced filtration simulation package developed to date, provides LLNL and DOE with new capabilities to address problems in cleaning liquid wastes, medical fluid cleaning, and recycling liquids. The code is an integrated system of commercially available and LLNL-developed software; the most critical are the computational fluid dynamics (CFD) solver and the particle transport program. For the CFD solver, we used a commercial package based on Navier-Stokes equations and a LLNL-developed package based on Boltzman-lattice gas equations. For the particle transport program, we developed a cod based on the 3-D Langevin equation of motion and the DLVO theory of electrical interactions. A number of additional supporting packages were purchased or developed to integrate the simulation tasks and to provide visualization output.

  2. Learning Curve: A Simulation-based Approach to Dynamic Pricing

    E-Print Network [OSTI]

    Greenwald, Amy

    horizon. In this article, we refer to this type of changing of prices over time as dynamic pricing. Cost markets, the costs associated with making frequent, instantaneous price changes are greatly diminished [2Learning Curve: A Simulation-based Approach to Dynamic Pricing Joan Morris DiMicco, Amy Greenwald

  3. A New Motorcycle Simulator Platform: Mechatronics Design, Dynamics Modeling

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    A New Motorcycle Simulator Platform: Mechatronics Design, Dynamics Modeling and Control L. Nehaoua and dynamics modeling will be presented. Some results are shown, validating the actutation requirements and platform control. 1. INTRODUCTION Road safety has become a major political and economical issue. While all

  4. Fast Thermal Simulation for Architecture Level Dynamic Thermal Management

    E-Print Network [OSTI]

    Tan, Sheldon X.-D.

    Fast Thermal Simulation for Architecture Level Dynamic Thermal Management Pu Liu, Zhenyu Qi, Hang Li, Lingling Jin, Wei Wu, Sheldon X.-D. Tan, Jun Yang Department of Electrical Engineering temperature by dynamic thermal managements becomes necessary. This paper proposes a novel approach

  5. Dynamic Spherical Volumetric Simplex Splines with Applications in Biomedical Simulation

    E-Print Network [OSTI]

    Hua, Jing

    Dynamic Spherical Volumetric Simplex Splines with Applications in Biomedical Simulation Yunhao Tan computational framework based on dy- namic spherical volumetric simplex splines for simulation of genus- zero to reconstruct the high-fidelity digi- tal model of a real-world object with spherical volumetric simplex splines

  6. aerosol dynamics simulator: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    aerosol dynamics simulator First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 5, 79658026, 2005 Simulating...

  7. Title of dissertation: MODELING, SIMULATING, AND CONTROLLING THE FLUID DYNAMICS

    E-Print Network [OSTI]

    Shapiro, Benjamin

    ABSTRACT Title of dissertation: MODELING, SIMULATING, AND CONTROLLING THE FLUID DYNAMICS OF ELECTRO an algorithm to steer indi- vidual particles inside the EWOD system by control of actuators already present number of actuators available in the EWOD system. #12;MODELING, SIMULATING, AND CONTROLLING THE FLUID

  8. Modelling and Dynamic Simulation for Process Control

    E-Print Network [OSTI]

    Skogestad, Sigurd

    principles for model development are outlined, and these principles are applied to a simple ash tank (which. In this paper we consider dynamic process models obtained using fundamental principles (eg. based reactor, a simple trend analysis using temperature measurements may be suÆcient. Dynamic models

  9. Reweighting QCD simulations with dynamical overlap fermions

    E-Print Network [OSTI]

    Thomas DeGrand

    2008-10-03T23:59:59.000Z

    I apply a recently developed algorithm for reweighting simulations of lattice QCD from one quark mass to another to simulations performed with overlap fermions in the epsilon regime. I test it by computing the condensate from distributions of the low lying eigenvalues of the Dirac operator. Results seem favorable.

  10. N-body simulations in modified Newtonian dynamics

    E-Print Network [OSTI]

    Carlo Nipoti; Pasquale Londrillo; Luca Ciotti

    2008-11-18T23:59:59.000Z

    We describe some results obtained with N-MODY, a code for N-body simulations of collisionless stellar systems in modified Newtonian dynamics (MOND). We found that a few fundamental dynamical processes are profoundly different in MOND and in Newtonian gravity with dark matter. In particular, violent relaxation, phase mixing and galaxy merging take significantly longer in MOND than in Newtonian gravity, while dynamical friction is more effective in a MOND system than in an equivalent Newtonian system with dark matter.

  11. Plasticity of metal wires in torsion: Molecular dynamics and dislocation dynamics simulations

    E-Print Network [OSTI]

    Cai, Wei

    Plasticity of metal wires in torsion: Molecular dynamics and dislocation dynamics simulations t The orientation dependent plasticity in metal nanowires is investigated using molecular dynamics and dislocation wires controls the mechanisms of plastic deformation. For wires oriented along /1 1 0S, dislocations

  12. Swing Check Valve Design Criteria and CFD Validation

    SciTech Connect (OSTI)

    Dallstream, Brian E.; Fricke, Brian A.; Becker, Bryan R. [University of Missouri-Kansas City (United States)

    2006-07-01T23:59:59.000Z

    This paper provides information on swing check valve selection criteria suitable for nuclear power plant applications. In this project, four swing check valves were analyzed to demonstrate the implementation and application of this information. In this example, swing check valves were selected according to 'ASME Boiler and Pressure Vessel Code, Section III' and 'ASME B16.34, Valves Flanged, Threaded, and Welding End'. This paper also discusses the utilization of Computational Fluid Dynamics Software (CFD) as a means to analyze valve design. The use of CFD is a relatively new approach for validation of valve design that is becoming invaluable due to the high cost of physical bench testing. The Instrument Society of America (ISA) Analysis Division and the American Society of Mechanical Engineers (ASME) Computational Fluid Dynamics Technical Committee have taken a proactive approach in setting standards and practices for the use of CFD in design and validation. (authors)

  13. Dynamic simulation of a proposed ITER tritium processing system

    SciTech Connect (OSTI)

    Kuan, W.; Abdou, M.A. [Univ. of California, Los Angeles, CA (United States); Scott W.R. [Los Alamos National Lab., NM (United States)

    1995-10-01T23:59:59.000Z

    Dynamically simulating the fuel cycle in a fusion reactor is crucial to developing a better understanding of the safe and reliable operation of this complex system. In this work, we propose a tritium processing system for ITER`s plasma exhaust. The dynamic simulation of this proposed system is then performed with the TRUFFLES (TRitiUm Fusion Fuel cycLE dynamic Simulation) model. The fuel management, storage, and fueling operations are developed and coupled with previous cryopump and fuel cleanup unit subsystems to fully realize the complete torus exhaust flow cycle. Results show that tritium inventories will vary widely depending upon reactor operation, individual subsystem and unit operation designs. A diverse collection of batch-controlled subsystems with changes in their processing parameters are simulated in this work. In particular, the effects from the fuel management subsystem`s fuel reserve and tank switching times are quantified using sensitivity studies. 6 refs., 10 figs., 2 tabs.

  14. Plasticity of metallic nanostructures : molecular dynamics simulations 

    E-Print Network [OSTI]

    Healy, Con

    2014-11-27T23:59:59.000Z

    During high speed cutting processes, metals are subject to high strains and strain rates. The dynamic nature of the deformation during high speed cutting makes it difficult to detect atomic scale deformation mechanisms ...

  15. Bibliography for Verification and Validation in Computational Simulations

    SciTech Connect (OSTI)

    Oberkampf, W.L.

    1998-10-01T23:59:59.000Z

    A bibliography has been compiled dealing with the verification and validation of computational simulations. The references listed in this bibliography are concentrated in the field of computational fluid dynamics (CFD). However, references from the following fields are also included: operations research, heat transfer, solid dynamics, software quality assurance, software accreditation, military systems, and nuclear reactor safety. This bibliography, containing 221 references, is not meant to be comprehensive. It was compiled during the last ten years in response to the author's interest and research in the methodology for verification and validation. The emphasis in the bibliography is in the following areas: philosophy of science underpinnings, development of terminology and methodology, high accuracy solutions for CFD verification, experimental datasets for CFD validation, and the statistical quantification of model validation. This bibliography should provide a starting point for individual researchers in many fields of computational simulation in science and engineering.

  16. Reptational dynamics in dissipative particle dynamics simulations of polymer melts

    E-Print Network [OSTI]

    P. Nikunen; I. Vattulainen; M. Karttunen

    2005-12-12T23:59:59.000Z

    Understanding the complex viscoelastic properties of polymeric liquids remains a challenge in materials science and soft matter physics. Here, we present a simple and computationally efficient criterion for the topological constraints in polymeric liquids using the Dissipative Particle Dynamics (DPD). The same approach is also applicable in other soft potential models. For short chains the model correctly reproduces Rouse-like dynamics whereas for longer chains the dynamics becomes reptational as the chain length is increased - something that is not attainable using standard DPD or other coarse-grained soft potential methods. Importantly, no new length scales or forces need to be added.

  17. Development and Verification of a Computational Fluid Dynamics Model of a Horizontal-Axis Tidal Current Turbine

    SciTech Connect (OSTI)

    Lawson, M. J.; Li, Y.; Sale, D. C.

    2011-10-01T23:59:59.000Z

    This paper describes the development of a computational fluid dynamics (CFD) methodology to simulate the hydrodynamics of horizontal-axis tidal current turbines. Qualitative measures of the CFD solutions were independent of the grid resolution. Conversely, quantitative comparisons of the results indicated that the use of coarse computational grids results in an under prediction of the hydrodynamic forces on the turbine blade in comparison to the forces predicted using more resolved grids. For the turbine operating conditions considered in this study, the effect of the computational timestep on the CFD solution was found to be minimal, and the results from steady and transient simulations were in good agreement. Additionally, the CFD results were compared to corresponding blade element momentum method calculations and reasonable agreement was shown. Nevertheless, we expect that for other turbine operating conditions, where the flow over the blade is separated, transient simulations will be required.

  18. GTRF Calculations Using Hydra-TH (L3 Milestone THM.CFD.P5.05)

    SciTech Connect (OSTI)

    Bakosi, Jozsef [Los Alamos National Laboratory; Christon, Mark A. [Los Alamos National Laboratory; Francois, Marianne M. [Los Alamos National Laboratory; Lowrie, Robert B. [Los Alamos National Laboratory; Nourgaliev, Robert [Los Alamos National Laboratory

    2012-09-05T23:59:59.000Z

    This report describes the work carried out for completion of the Thermal Hydraulics Methods (THM) Level 3 Milestone THM.CFD.P5.05 for the Consortium for Advanced Simulation of Light Water Reactors (CASL). A series of body-fitted computational meshes have been generated by Numeca's Hexpress/Hybrid, a.k.a. 'Spider', meshing technology for the V5H 3 x 3 and 5 x 5 rod bundle geometries and subsequently used to compute the fluid dynamics of grid-to-rod fretting (GTRF). Spider is easy to use, fast, and automatically generates high-quality meshes for extremely complex geometries, required for the GTRF problem. Hydra-TH has been used to carry out large-eddy simulations on both 3 x 3 and 5 x 5 geometries, using different mesh resolutions. The results analyzed show good agreement with Star-CCM+ simulations and experimental data.

  19. Advanced CFD Models for High Efficiency Compression Ignition...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    CFD Models for High Efficiency Compression Ignition Engines Advanced CFD Models for High Efficiency Compression Ignition Engines Advanced CFD models for high efficiency...

  20. CVSys: A Coordination Framework for Dynamic and Fully Distributed Cardiovascular Modeling and Simulation

    E-Print Network [OSTI]

    California at Irvine, University of

    CVSys: A Coordination Framework for Dynamic and Fully Distributed Cardiovascular Modeling and dynamic simulation control. This coordination framework uniquely incorporates attributes of open indigenous and a more integrated system representation. Dynamic simulation control serves to interject new

  1. Computational fluid dynamic applications

    SciTech Connect (OSTI)

    Chang, S.-L.; Lottes, S. A.; Zhou, C. Q.

    2000-04-03T23:59:59.000Z

    The rapid advancement of computational capability including speed and memory size has prompted the wide use of computational fluid dynamics (CFD) codes to simulate complex flow systems. CFD simulations are used to study the operating problems encountered in system, to evaluate the impacts of operation/design parameters on the performance of a system, and to investigate novel design concepts. CFD codes are generally developed based on the conservation laws of mass, momentum, and energy that govern the characteristics of a flow. The governing equations are simplified and discretized for a selected computational grid system. Numerical methods are selected to simplify and calculate approximate flow properties. For turbulent, reacting, and multiphase flow systems the complex processes relating to these aspects of the flow, i.e., turbulent diffusion, combustion kinetics, interfacial drag and heat and mass transfer, etc., are described in mathematical models, based on a combination of fundamental physics and empirical data, that are incorporated into the code. CFD simulation has been applied to a large variety of practical and industrial scale flow systems.

  2. Design, Analysis, and Simulation of Rocket Propulsion System

    E-Print Network [OSTI]

    Kulhanek, Sarah Logan

    2012-08-31T23:59:59.000Z

    . The program currently provides a symbolic link in the form of a button on the output page which will open Unigraphics NX CAD program. The post-processing simulation of the rocket propulsion system is done in a computational fluid dynamics (CFD) program...

  3. Massively parallel molecular dynamics simulations of

    E-Print Network [OSTI]

    Berne, Bruce J.

    experimental studies pioneered by Dobson and coworkers have shown that amyloids and fibrils can be formed of their three- dimensional (3D) structure and dynamics at the atomic level. This understanding can not only from the traditional beta-amyloid peptides but also from almost any proteins, such as lysozyme

  4. Programmable quantum simulation by dynamic Hamiltonian engineering

    E-Print Network [OSTI]

    David L. Hayes; Steven T. Flammia; Michael J. Biercuk

    2014-06-18T23:59:59.000Z

    Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent experiments in a range of technical platforms have demonstrated the basic functionality of quantum simulation applied to quantum magnetism, quantum phase transitions, and relativistic quantum mechanics. In all cases, the underlying hardware platforms restrict the achievable inter-particle interaction, forming a serious constraint on the ability to realize a versatile, programmable quantum simulator. In this work, we address this problem by developing novel sequences of unitary operations that engineer desired effective Hamiltonians in the time-domain. The result is a hybrid programmable analog simulator permitting a broad class of interacting spin-lattice models to be generated starting only with an arbitrary long-range native inter-particle interaction and single-qubit addressing. Specifically, our approach permits the generation of all symmetrically coupled translation-invariant two-body Hamiltonians with homogeneous on-site terms, a class which includes all spin-1/2 XYZ chains, but generalized to include long-range couplings. Building on previous work proving that universal simulation is possible using both entangling gates and single-qubit unitaries, we show that determining the "program" of unitary pulses to implement an arbitrary spin Hamiltonian can be formulated as a linear program that runs in polynomial time and scales efficiently in hardware resources. Our analysis extends from circuit model quantum information to adiabatic quantum evolutions, where our approach allows for the creation of non-native ground state solutions to a computation.

  5. Modeling and simulation of consumer response to dynamic pricing.

    SciTech Connect (OSTI)

    Valenzuela, J.; Thimmapuram, P.; Kim, J (Decision and Information Sciences); (Auburn Univ.)

    2012-08-01T23:59:59.000Z

    Assessing the impacts of dynamic-pricing under the smart grid concept is becoming extremely important for deciding its full deployment. In this paper, we develop a model that represents the response of consumers to dynamic pricing. In the model, consumers use forecasted day-ahead prices to shift daily energy consumption from hours when the price is expected to be high to hours when the price is expected to be low while maintaining the total energy consumption as unchanged. We integrate the consumer response model into the Electricity Market Complex Adaptive System (EMCAS). EMCAS is an agent-based model that simulates restructured electricity markets. We explore the impacts of dynamic-pricing on price spikes, peak demand, consumer energy bills, power supplier profits, and congestion costs. A simulation of an 11-node test network that includes eight generation companies and five aggregated consumers is performed for a period of 1 month. In addition, we simulate the Korean power system.

  6. Generating generalized distributions from dynamical simulation

    E-Print Network [OSTI]

    Barth, Eric J.; Laird, Brian Bostian; Leimkuhler, Benedict J.

    2003-03-18T23:59:59.000Z

    virtual momentum related to the actual momentum of the system by p˜5sp.3 The equations of motion generated by the Nose´ Hamiltonian @Eq. ~1!# are dq dt 5M 21p˜/s2, ~2! dp˜ dt 52„V~q!, ~3! ds dt 5 p Q , ~4! dp dt 5 p˜TM21p˜ s3 2gkBT/s . ~5! The Nose´ method... regulates the temperature of the sys- tem through a dynamical time transformation given by dt/dt5s , where t is the Nose´ ~virtual! time and t is real time. The remarkable property of Nose´ dynamics is that mi- crocanonical sampling of the extended phase...

  7. CFD Analysis of Nuclear Fuel Bundles and Spacer Grids for PWR Reactors

    E-Print Network [OSTI]

    Capone, Luigi

    2012-10-19T23:59:59.000Z

    The analysis of the turbulent flows in nuclear fuel bundles is a very interesting task to optimize the efficiency of modern nuclear power plants. The proposed study utilizes Computational Fluid Dynamics (CFD) to characterize the flow pattern...

  8. CFD Analysis of Nuclear Fuel Bundles and Spacer Grids for PWR Reactors 

    E-Print Network [OSTI]

    Capone, Luigi

    2012-10-19T23:59:59.000Z

    The analysis of the turbulent flows in nuclear fuel bundles is a very interesting task to optimize the efficiency of modern nuclear power plants. The proposed study utilizes Computational Fluid Dynamics (CFD) to characterize the flow pattern...

  9. Lessons Learned From Dynamic Simulations of Advanced Fuel Cycles

    SciTech Connect (OSTI)

    Steven J. Piet; Brent W. Dixon; Jacob J. Jacobson; Gretchen E. Matthern; David E. Shropshire

    2009-04-01T23:59:59.000Z

    Years of performing dynamic simulations of advanced nuclear fuel cycle options provide insights into how they could work and how one might transition from the current once-through fuel cycle. This paper summarizes those insights from the context of the 2005 objectives and goals of the Advanced Fuel Cycle Initiative (AFCI). Our intent is not to compare options, assess options versus those objectives and goals, nor recommend changes to those objectives and goals. Rather, we organize what we have learned from dynamic simulations in the context of the AFCI objectives for waste management, proliferation resistance, uranium utilization, and economics. Thus, we do not merely describe “lessons learned” from dynamic simulations but attempt to answer the “so what” question by using this context. The analyses have been performed using the Verifiable Fuel Cycle Simulation of Nuclear Fuel Cycle Dynamics (VISION). We observe that the 2005 objectives and goals do not address many of the inherently dynamic discriminators among advanced fuel cycle options and transitions thereof.

  10. Mesoscale simulations of polymer dynamics in microchannel flows

    E-Print Network [OSTI]

    L. Cannavacciuolo; R. G. Winkler; G. Gompper

    2007-09-24T23:59:59.000Z

    The non-equilibrium structural and dynamical properties of flexible polymers confined in a square microchannel and exposed to a Poiseuille flow are investigated by mesoscale simulations. The chain length and the flow strength are systematically varied. Two transport regimes are identified, corresponding to weak and strong confinement. For strong confinement, the transport properties are independent of polymer length. The analysis of the long-time tumbling dynamics of short polymers yields non-periodic motion with a sublinear dependence on the flow strength. We find distinct differences for conformational as well as dynamical properties from results obtained for simple shear flow.

  11. High speed simulation of microprocessor systems using LTU dynamic binary translation 

    E-Print Network [OSTI]

    Jones, Daniel

    2010-01-01T23:59:59.000Z

    This thesis presents new simulation techniques designed to speed up the simulation of microprocessor systems. The advanced simulation techniques may be applied to the simulator class which employs dynamic binary translation ...

  12. Analytical Rescaling of Polymer Dynamics from Mesoscale Simulations

    E-Print Network [OSTI]

    I. Y. Lyubimov; J. McCarty; A. Clark; M. G. Guenza

    2011-03-10T23:59:59.000Z

    We present a theoretical approach to scale the artificially fast dynamics of simulated coarse-grained polymer liquids down to its realistic value. As coarse-graining affects entropy and dissipation, two factors enter the rescaling: inclusion of intramolecular vibrational degrees of freedom, and rescaling of the friction coefficient. Because our approach is analytical, it is general and transferable. Translational and rotational diffusion of unentangled and entangled polyethylene melts, predicted from mesoscale simulations of coarse-grained polymer melts using our rescaling procedure, are in quantitative agreement with united atom simulations and with experiments.

  13. Coupled displacive and orderdisorder dynamics in LiNbO3 by molecular-dynamics simulation

    E-Print Network [OSTI]

    Gopalan, Venkatraman

    .1063/1.1669063 Ferroelectric lithium niobate (LiNbO3) has emerged as an important material in surface acoustic wave devices1 the structure and properties of materials. Indeed, atomic-level simulations have been used previously-dynamics MD simulations described here we treat the Coulomb interactions using a direct summation method

  14. DYNAMIC SIMULATION OF INEXTENSIBLE CLOTH Jan Bender, Daniel Bayer and Raphael Diziol

    E-Print Network [OSTI]

    Prautzsch, Hartmut

    DYNAMIC SIMULATION OF INEXTENSIBLE CLOTH Jan Bender, Daniel Bayer and Raphael Diziol Institut für-based modelling, impulse-based simulation, inelastic textiles 1. INTRODUCTION The dynamic simulation of cloth an efficient simulation. For example, Georgii and Westermann (2005) describe a method for a fast dynamic

  15. Molecular Dynamics Simulation of Macromolecules Using Graphics Processing Unit

    E-Print Network [OSTI]

    Ji Xu; Ying Ren; Wei Ge; Xiang Yu; Xiaozhen Yang; Jinghai Li

    2010-01-21T23:59:59.000Z

    Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource. In recent years, graphics processing unit (GPU) provides unprecedented computational power for scientific applications. Many MD algorithms suit with the multithread nature of GPU. In this paper, MD algorithms for macromolecular systems that run entirely on GPU are presented. Compared to the MD simulation with free software GROMACS on a single CPU core, our codes achieve about 10 times speed-up on a single GPU. For validation, we have performed MD simulations of polymer crystallization on GPU, and the results observed perfectly agree with computations on CPU. Therefore, our single GPU codes have already provided an inexpensive alternative for macromolecular simulations on traditional CPU clusters and they can also be used as a basis to develop parallel GPU programs to further speedup the computations.

  16. adhesive dynamics simulation: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    adhesive dynamics simulation First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 A composite time...

  17. Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation

    E-Print Network [OSTI]

    Brenner, Donald W.

    Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation S.J.V. Frankland *, D hydrogen in individual single-shell carbon nanotubes and nanotube ropes using a semiclassical model. The calculations predict that isolated hydrogen molecules inside of nanotubes have a Raman frequency that increases

  18. Simulation of electron cooling dynamic ( December 16, 2003)

    E-Print Network [OSTI]

    approach in BetaCool code also leads to fast cooling of beam core ­ benchmarking in progress different and momentum are being benchmarked cooling #12;Progress · We have better understanding of friction forceSimulation of electron cooling dynamic ( December 16, 2003) A. Fedotov, I. Ben-zvi, Yu. Eidelman, V

  19. Dynamic Simulation of DFIG Wind Turbines on FPGA Boards

    E-Print Network [OSTI]

    Zambreno, Joseph A.

    Dynamic Simulation of DFIG Wind Turbines on FPGA Boards Hao Chen, Student Member, IEEE, Song Sun is a friction coefficient. The wind turbine model is based on the relation between the upstream wind speed V w + 1 where p is the air density; Rw is the wind turbine radius; cp (A, (3) is the performance

  20. Thermodiffusion in model nanofluids by molecular dynamics simulations

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    1 Thermodiffusion in model nanofluids by molecular dynamics simulations G. Galliero1,2,* , S. Volz3-Jones fluids and for model nanofluids (spherical non-metallic nanoparticles + Lennard-Jones fluid) where concentration. Then, in nanofluids in the liquid state, by changing the nature of the nanoparticle (size, mass

  1. Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine

    E-Print Network [OSTI]

    Rapaport, Dennis C.

    Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine D 2009; published 30 April 2009 A nanoscale-sized Stirling engine with an atomistic working fluid has s : 02.70.Ns, 05.70.Ln, 47.61. k The Stirling engine, an external combustion engine in- vented almost two

  2. Simulation of the Dynamic Inefficiency of the CMS Pixel Detector

    E-Print Network [OSTI]

    Márton Bartók

    2015-01-22T23:59:59.000Z

    The Pixel Detector is the innermost part of the CMS Tracker. It therefore has to prevail in the harshest environment in terms of particle fluence and radiation. There are several mechanisms that may decrease the efficiency of the detector. These are mainly caused by data acquisition (DAQ) problems and/or Single Event Upsets (SEU). Any remaining efficiency loss is referred to as the dynamic inefficiency. It is caused by various mechanisms inside the Readout Chip (ROC) and depends strongly on the data occupancy. In the 2012 data, at high values of instantaneous luminosity the inefficiency reached 2\\% (in the region closest to the interaction point) which is not negligible. In the 2015 run higher instantaneous luminosity is expected, which will result in lower efficiencies; therefore this effect needs to be understood and simulated. A data-driven method has been developed to simulate dynamic inefficiency, which has been shown to successfully simulate the effects.

  3. Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction

    E-Print Network [OSTI]

    Lisal, Martin

    Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics. R. Smith, J. Chem. Phys. 125, 16490 2006 , a mesoscale simulation technique for studying polymer

  4. Generic solar photovoltaic system dynamic simulation model specification.

    SciTech Connect (OSTI)

    Ellis, Abraham; Behnke, Michael Robert; Elliott, Ryan Thomas

    2013-10-01T23:59:59.000Z

    This document is intended to serve as a specification for generic solar photovoltaic (PV) system positive-sequence dynamic models to be implemented by software developers and approved by the WECC MVWG for use in bulk system dynamic simulations in accordance with NERC MOD standards. Two specific dynamic models are included in the scope of this document. The first, a Central Station PV System model, is intended to capture the most important dynamic characteristics of large scale (> 10 MW) PV systems with a central Point of Interconnection (POI) at the transmission level. The second, a Distributed PV System model, is intended to represent an aggregation of smaller, distribution-connected systems that comprise a portion of a composite load that might be modeled at a transmission load bus.

  5. Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction ensemble Monte Carlo.

    E-Print Network [OSTI]

    Lisal, Martin

    Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics a mesoscale simulation technique, called the reaction ensemble dissipative particle dynamics RxDPD method. Coarse-grained, particle- based mesoscale models that retain only the most essential features

  6. Technical Review of the CENWP Computational Fluid Dynamics Model of the John Day Dam Forebay

    SciTech Connect (OSTI)

    Rakowski, Cynthia L.; Serkowski, John A.; Richmond, Marshall C.

    2010-12-01T23:59:59.000Z

    The US Army Corps of Engineers Portland District (CENWP) has developed a computational fluid dynamics (CFD) model of the John Day forebay on the Columbia River to aid in the development and design of alternatives to improve juvenile salmon passage at the John Day Project. At the request of CENWP, Pacific Northwest National Laboratory (PNNL) Hydrology Group has conducted a technical review of CENWP's CFD model run in CFD solver software, STAR-CD. PNNL has extensive experience developing and applying 3D CFD models run in STAR-CD for Columbia River hydroelectric projects. The John Day forebay model developed by CENWP is adequately configured and validated. The model is ready for use simulating forebay hydraulics for structural and operational alternatives. The approach and method are sound, however CENWP has identified some improvements that need to be made for future models and for modifications to this existing model.

  7. Dislocation dynamics simulations of plasticity at small scales

    SciTech Connect (OSTI)

    Zhou, Caizhi

    2010-12-15T23:59:59.000Z

    As metallic structures and devices are being created on a dimension comparable to the length scales of the underlying dislocation microstructures, the mechanical properties of them change drastically. Since such small structures are increasingly common in modern technologies, there is an emergent need to understand the critical roles of elasticity, plasticity, and fracture in small structures. Dislocation dynamics (DD) simulations, in which the dislocations are the simulated entities, offer a way to extend length scales beyond those of atomistic simulations and the results from DD simulations can be directly compared with the micromechanical tests. The primary objective of this research is to use 3-D DD simulations to study the plastic deformation of nano- and micro-scale materials and understand the correlation between dislocation motion, interactions and the mechanical response. Specifically, to identify what critical events (i.e., dislocation multiplication, cross-slip, storage, nucleation, junction and dipole formation, pinning etc.) determine the deformation response and how these change from bulk behavior as the system decreases in size and correlate and improve our current knowledge of bulk plasticity with the knowledge gained from the direct observations of small-scale plasticity. Our simulation results on single crystal micropillars and polycrystalline thin films can march the experiment results well and capture the essential features in small-scale plasticity. Furthermore, several simple and accurate models have been developed following our simulation results and can reasonably predict the plastic behavior of small scale materials.

  8. Recycling Krylov subspaces for CFD applications

    E-Print Network [OSTI]

    Amritkar, Amit; ?wirydowicz, Katarzyna; Tafti, Danesh; Ahuja, Kapil

    2015-01-01T23:59:59.000Z

    The most popular iterative linear solvers in Computational Fluid Dynamics (CFD) calculations are restarted GMRES and BiCGStab. At the beginning of most incompressible flow calculations, the computation time and the number of iterations to converge for the pressure Poisson equation are quite high. In this case, the BiCGStab algorithm, with relatively cheap but non-optimal iterations, may fail to converge for stiff problems. Thus, a more robust algorithm like GMRES, which guarantees monotonic convergence, is preferred. To reduce the large storage requirements of GMRES, a restarted version - GMRES(m) or its variants - is used in CFD applications. However, GMRES(m) can suffer from stagnation or very slow convergence. For this reason, we use the rGCROT method. rGCROT is an algorithm that improves restarted GMRES by recycling a selected subspace of the search space from one restart of GMRES(m) to the next as well as building and recycling this outer vector space from one problem to the next (subsequent time steps i...

  9. Development of directional capabilities to an ultradeep water dynamic kill simulator and simulations runs

    E-Print Network [OSTI]

    Meier, Hector Ulysses

    2005-11-01T23:59:59.000Z

    . Unfortunately with greater challenges there are greater risks of losing control and blowing out a well. A dynamic kill simulator was developed in late 2004 to model initial conditions of a blowout in ultradeep water and to calculate the minimum kill rate...

  10. Transient Solid Dynamics Simulations on the Sandia/Intel Teraflop Computer

    E-Print Network [OSTI]

    Hendrickson, Bruce

    and structure of PRONTO. In Section 3 we explain why transient dynamics simulations have been difficultTransient Solid Dynamics Simulations on the Sandia/Intel Teraflop Computer Stephen Attaway \\Lambda Plimpton \\Lambda and Courtenay Vaughan \\Lambda Abstract Transient solid dynamics simulations are among

  11. Simulations of an offshore wind farm using large eddy simulation and a torque-controlled actuator disc model

    E-Print Network [OSTI]

    Creech, Angus; Maguire, A Eoghan

    2014-01-01T23:59:59.000Z

    We present here a computational fluid dynamics (CFD) simulation of Lillgrund offshore wind farm, which is located in the {\\O}resund Strait between Sweden and Denmark. The simulation combines a dynamic representation of wind turbines embedded within a Large-Eddy Simulation CFD solver, and uses hr-adaptive meshing to increase or decrease mesh resolution where required. This allows the resolution of both large scale flow structures around the wind farm, and local flow conditions at individual turbines; consequently, the response of each turbine to local conditions can be modelled, as well as the resulting evolution of the turbine wakes. This paper provides a detailed description of the turbine model which simulates interactions between the wind, turbine rotors, and turbine generators by calculating the forces on the rotor, the body forces on the air, and instantaneous power output. This model was used to investigate a selection of key wind speeds and directions, investigating cases where a row of turbines would ...

  12. Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine

    E-Print Network [OSTI]

    Rapaport, D C

    2009-01-01T23:59:59.000Z

    A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator. Key aspects of the behavior, including the time-dependent flows, are described. The model is shown to be capable of stable operation while producing net work at a moderate level of efficiency.

  13. Long-term system dynamics simulation methods. Final report

    SciTech Connect (OSTI)

    Manke, J.W.; Pauly, W.R.; Hemmaplardh, K.

    1985-02-01T23:59:59.000Z

    The focus of long-term dynamic simulations is to analyze the effects of wide excursions of voltage, frequency and power flows for extended periods of time on the bulk power system. The emphasis on modeling the sequence of system events over an extended period of time that follows a major disturbance distinguishes long-term dynamics from transient and midterm stability analysis where the effects of inter-machine oscillations on synchronous machines is the primary focus. The assumption of a uniform system frequency during quiscent system conditions makes it possible to use a numerical stepsize of one or more seconds for long-term studies, as opposed to a fraction of a cycle for transient/midterm stability, and to simulate the voltage and frequency effects of such system events as automatic load shedding and unit tripping for long periods of time. Both the time frame and the type of system events of interest in long-term dynamic studies establish the modeling and simulation requirements for a long-term program and the need for system data to validate the models and program. The sequence of system events that occur during the long-term time frame may introduce step changes in the system, i.e., load shedding, which cause transients that must be modeled on the transient stability time scale. This is the basis for the requirements that a long-term program have an adequate interface with a transient stability program.

  14. Reweighted ensemble dynamics simulations: theory, improvement, and application

    E-Print Network [OSTI]

    Linchen Gong; Xin Zhou; Zhong-Can Ou-Yang

    2015-02-22T23:59:59.000Z

    Based on multiple parallel short molecular dynamics simulation trajectories, we designed the reweighted ensemble dynamics (RED) method to more efficiently sample complex (biopolymer) systems, and to explore their hierarchical metastable states. Here we further present an improvement to depress statistical errors of the RED and we discuss a few keys in practical application of the RED, provides schemes on selection of basis functions, determination of free parameter in the RED. We illustrate the application of the improvements in two toy models and in the solvated alanine dipeptide. The results show the RED enable to capture the topology of multiple-state transition networks, to detect the diffusion-like dynamical behavior in entropy-dominated system, and to identify solvent effects in the solvated peptides. The illustrations serve as general applications of the RED in more complex biopolymer systems.

  15. Comparative Study: CFD ?P Versus Measured ?P for 30% Flexible Ducts

    E-Print Network [OSTI]

    Ugursal, A.; Culp, C.

    2006-01-01T23:59:59.000Z

    very close comparison with measured results. Flexible ducts can be installed in a variety of configurations with different compression. A configuration was specified for this study which focused on 30% compressed 5 foot-long flexible duct and 2... foot-long circular ducts placed on both ends. A CFD model was built and simulations were run under different volumetric air flows. The static pressure drop for those conditions were analyzed and displayed. The final CFD model is tuned until...

  16. Molecular Dynamics Simulations of Temperature Equilibration in Dense Hydrogen

    SciTech Connect (OSTI)

    Glosli, J; Graziani, F; More, R; Murillo, M; Streitz, F; Surh, M; Benedict, L; Hau-Riege, S; Langdon, A; London, R

    2008-02-14T23:59:59.000Z

    The temperature equilibration rate in dense hydrogen (for both T{sub i} > T{sub e} and T{sub i} < T{sub e}) has been calculated with large-scale molecular dynamics simulations for temperatures between 10 and 300 eV and densities between 10{sup 20}/cc to 10{sup 24}/cc. Careful attention has been devoted to convergence of the simulations, including the role of semiclassical potentials. We find that for Coulomb logarithms L {approx}> 1, Brown-Preston-Singleton [Brown et al., Phys. Rep. 410, 237 (2005)] with the sub-leading corrections and the fit of Gericke-Murillo-Schlanges [Gericke et al., PRE 65, 036418 (2003)] to the T-matrix evaluation of the collision operator, agrees with the MD data to within the error bars of the simulation. For more strongly-coupled plasmas where L {approx}< 1, our numerical results are consistent with the fit of Gericke-Murillo-Schlanges.

  17. Large-Scale Molecular Dynamics Simulations for Highly Parallel Infrastructures

    E-Print Network [OSTI]

    Pazúriková, Jana

    2014-01-01T23:59:59.000Z

    Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body problem of atoms$-$it computes movements of atoms according to Newtonian physics and empirical descriptions of atomic electrostatic interactions. These simulations require high performance computing resources, as evaluations within each step are computationally demanding and billions of steps are needed to reach interesting timescales. Current methods decompose the spatial domain of the problem and calculate on parallel/distributed infrastructures. Even the methods with the highest strong scaling hit the limit at half a million cores: they are not able to cut the time to result if provided with more processors. At the dawn of exascale computing with massively parallel computational resources, we want to increase the level of parallelism by incorporating parallel-in-time comput...

  18. CFD analyses of natural circulation in the air-cooled reactor cavity cooling system

    SciTech Connect (OSTI)

    Hu, R. [Nuclear Engineering Division, Argonne National Laboratory, Argonne IL (United States); Pointer, W. D. [Reactor and Nuclear Systems Division, Oak Ridge National Laboratory, Oak Ridge TN (United States)

    2013-07-01T23:59:59.000Z

    The Natural Convection Shutdown Heat Removal Test Facility (NSTF) is currently being built at Argonne National Laboratory, to evaluate the feasibility of the passive Reactor Cavity Cooling System (RCCS) for Next Generation Nuclear Plant (NGNP). CFD simulations have been applied to evaluate the NSTF and NGNP RCCS designs. However, previous simulations found that convergence was very difficult to achieve in simulating the complex natural circulation. To resolve the convergence issue and increase the confidence of the CFD simulation results, additional CFD simulations were conducted using a more detailed mesh and a different solution scheme. It is found that, with the use of coupled flow and coupled energy models, the convergence can be greatly improved. Furthermore, the effects of convection in the cavity and the effects of the uncertainty in solid surface emissivity are also investigated. (authors)

  19. Molecular Dynamics Simulations from SNL's Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Plimpton, Steve; Thompson, Aidan; Crozier, Paul

    LAMMPS (http://lammps.sandia.gov/index.html) stands for Large-scale Atomic/Molecular Massively Parallel Simulator and is a code that can be used to model atoms or, as the LAMMPS website says, as a parallel particle simulator at the atomic, meso, or continuum scale. This Sandia-based website provides a long list of animations from large simulations. These were created using different visualization packages to read LAMMPS output, and each one provides the name of the PI and a brief description of the work done or visualization package used. See also the static images produced from simulations at http://lammps.sandia.gov/pictures.html The foundation paper for LAMMPS is: S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995), but the website also lists other papers describing contributions to LAMMPS over the years.

  20. Structure and dynamics of nonaqueous mixtures of dipolar liquids. II. Molecular dynamics simulations

    E-Print Network [OSTI]

    2000 Molecular dynamics simulations have been used to study mixtures of acetone/methanol, acetonitrile/ methanol, and acetone/acetonitrile over their entire composition range. Using the effective pair potentials in these two papers is on the nonaqueous dipolar liquid mixtures of acetone/methanol, acetonitrile

  1. Role of dynamics in tuning fidelity of RNA-dependent RNA polymerase elucidated by molecular dynamics simulation

    E-Print Network [OSTI]

    Bjørnstad, Ottar Nordal

    Role of dynamics in tuning fidelity of RNA-dependent RNA polymerase elucidated by molecular dynamics simulation Ibrahim M. Moustafa Department of Biochemistry and Molecular Biology Eberly College fidelity is not clear but suggested to be linked to dynamics of the enzyme [1]. By using molecular dynamics

  2. An Introduction to MolecularAn Introduction to Molecular Dynamics SimulationsDynamics Simulations

    E-Print Network [OSTI]

    Mura, Cameron

    details · Strengths & weaknesses · Force fields · Available software; pros & cons; how to do a simulation) from Talkington, Siuzdak, Williamson, Nature v438 (2005) CameronMura;May2007 #12;Background) systems: noble gas elements, etc. theoretical and organic chemistry fields; 196070s theoretical

  3. In this project, we deal with the simulation and the optimisation of flows when uncertainties exist in the models and/or the data. We only consider non intrusive methods so that existing CFD softwares

    E-Print Network [OSTI]

    Abgrall, Rémi

    uncertainties exist in the models and/or the data. We only consider non intrusive methods so that existing CFD. To this aim, we pursue the study of a non intrusive, accurate method, which is also non sensitive for very non linear systems of PDEs, where the solutions are often discontinuous and/or chaotic

  4. Thermostat for non-equilibrium multiparticle collision dynamics simulations

    E-Print Network [OSTI]

    Chien-Cheng Huang; Anoop Varghese; Gerhard Gompper; Roland G. Winkler

    2015-01-23T23:59:59.000Z

    Multiparticle collision dynamics (MPC), a particle-based mesoscale simulation technique for com- plex fluid, is widely employed in non-equilibrium simulations of soft matter systems. To maintain a defined thermodynamic state, thermalization of the fluid is often required for certain MPC variants. We investigate the influence of three thermostats on the non-equilibrium properties of a MPC fluid under shear or in Poiseuille flow. In all cases, the local velocities are scaled by a factor, which is either determined via a local simple scaling approach (LSS), a Monte Carlo-like procedure (MCS), or by the Maxwell-Boltzmann distribution of kinetic energy (MBS). We find that the various scal- ing schemes leave the flow profile unchanged and maintain the local temperature well. The fluid viscosities extracted from the various simulations are in close agreement. Moreover, the numerically determined viscosities are in remarkably good agreement with the respective theoretically predicted values. At equilibrium, the calculation of the dynamic structure factor reveals that the MBS method closely resembles an isothermal ensemble, whereas the MCS procedure exhibits signatures of an adi- abatic system at larger collision-time steps. Since the velocity distribution of the LSS approach is non-Gaussian, we recommend to apply the MBS thermostat, which has been shown to produce the correct velocity distribution even under non-equilibrium conditions.

  5. Dynamic Simulation and Optimization of Nuclear Hydrogen Production Systems

    SciTech Connect (OSTI)

    Paul I. Barton; Mujid S. Kaximi; Georgios Bollas; Patricio Ramirez Munoz

    2009-07-31T23:59:59.000Z

    This project is part of a research effort to design a hydrogen plant and its interface with a nuclear reactor. This project developed a dynamic modeling, simulation and optimization environment for nuclear hydrogen production systems. A hybrid discrete/continuous model captures both the continuous dynamics of the nuclear plant, the hydrogen plant, and their interface, along with discrete events such as major upsets. This hybrid model makes us of accurate thermodynamic sub-models for the description of phase and reaction equilibria in the thermochemical reactor. Use of the detailed thermodynamic models will allow researchers to examine the process in detail and have confidence in the accurary of the property package they use.

  6. Molecular Dynamics Simulation of Collisions between Hydrogen and Graphite

    E-Print Network [OSTI]

    A. Ito; H. Nakamura

    2006-04-26T23:59:59.000Z

    Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of hydrogen and graphene in collisional conditions is essential for modeling the sputtering mechanism. The hydrogen adsorption rate is found to be dependent on the incident hydrogen energy and not on graphene temperature. Rather than destroying the graphene, hydrogen incidence at energies of less than 100 eV can be classified into three regimes of adsorption, reflection and penetration through one or more graphene layers. Incidence at the lowest energies is shown to distort the graphene structure.

  7. Investigations of Solar Prominence Dynamics Using Laboratory Simulations

    SciTech Connect (OSTI)

    Paul M Bellan

    2008-05-28T23:59:59.000Z

    Laboratory experiments simulating many of the dynamical features of solar coronal loops have been carried out. These experiments manifest collimation, kinking, jet flows, and S-shapes. Diagnostics include high-speed photography and x-ray detectors. Two loops having opposite or the same magnetic helicity polarities have been merged and it is found that counter-helicity merging provides much greater x-ray emission. A non-MHD particle orbit instability has been discovered whereby ions going in the opposite direction of the current flow direction can be ejected from a magnetic flux tube.

  8. Molecular Dynamics Simulations of Shock-Induced Thermite Reaction Vikas Tomar1,a

    E-Print Network [OSTI]

    Tomar, Vikas

    Molecular Dynamics Simulations of Shock-Induced Thermite Reaction Vikas Tomar1,a and Min Zhou1,b 1 Dynamics, Thermite Mixture Abstract. A computational framework for molecular dynamics (MD) simulations of shock-induced reactions in thermite mixtures is developed. The system under study is an Fe2O3+Al

  9. Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers

    E-Print Network [OSTI]

    Miller, William H.

    Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole chemical re- action. In this paper we report the first application of molecular dynamics simulation methods to model the excited state double-proton transfer dynamics involved in the tau- tomerization reaction

  10. Numerical Stability and Convergence Analysis of Geometric Constraint Enforcement in Dynamic Simulation Systems

    E-Print Network [OSTI]

    Choi, Min-Hyung

    Simulation Systems Hongjun Jeon1 Min-Hyung Choi2 Min Hong3 1 Dept. of Electrical and Computer Engineering and trajectories of dynamically simulated entities. Therefore, effective and efficient enforcement and proper describes the formulation and integration of geometric constraints in a dynamic simulation and provides

  11. Spatially resolved dynamic structure factor of finite systems from molecular dynamics simulations

    SciTech Connect (OSTI)

    Raitza, Thomas; Roepke, Gerd; Reinholz, Heidi; Morozov, Igor [Institut fuer Physik, Universitaet Rostock, D-18051 Rostock (Germany); Institut fuer Theoretische Physik, Johannes-Kepler-Universitaet Linz, A-4040 Linz, Austria and Institute of Physics, University of Western Australia, Perth, WA 6009 (Australia); Joint Institute for High Temperatures of RAS, 13 Izhorskaya Street, Building 2, Moscow RU-125412 (Russian Federation)

    2011-09-15T23:59:59.000Z

    The dynamical response of metallic clusters up to 10{sup 3} atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, a sodium like material is considered. Correlation functions are evaluated to investigate the spatial structure of collective electron excitations and the optical response of laser-excited clusters. In particular, the spectrum of bilocal correlation functions shows resonances representing different modes of collective excitations inside the nano plasma. The spatial structure, the resonance energy, and the width of the eigenmodes have been investigated for various values of electron density, temperature, cluster size, and ionization degree. Comparison with bulk properties is performed and the dispersion relation of collective excitations is discussed.

  12. Eulerian CFD Models to Predict Thermophoretic Deposition of Soot...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Eulerian CFD Models to Predict Thermophoretic Deposition of Soot Particles in EGR Coolers Eulerian CFD Models to Predict Thermophoretic Deposition of Soot Particles in EGR Coolers...

  13. Equilibration of experimentally determined protein structures for molecular dynamics simulation Emily B. Walton and Krystyn J. VanVliet*

    E-Print Network [OSTI]

    Van Vliet, Krystyn J.

    Equilibration of experimentally determined protein structures for molecular dynamics simulation well studied, ranging from refinements of static x-ray crystallog- raphy structures to dynamic Preceding molecular dynamics simulations of biomolecular interactions, the molecule of interest is often

  14. MOLECULAR DYNAMICS SIMULATIONS OF DISPLACEMENT CASCADES IN MOLYBDENUM

    SciTech Connect (OSTI)

    Smith, Richard Whiting

    2003-09-08T23:59:59.000Z

    Molecular dynamics calculations have been employed to simulate displacement cascades in neutron irradiated Mo. A total of 90 simulations were conducted for PKA energies between 1 and 40 keV and temperatures from 298 to 923K. The results suggest very little effect of temperature on final defect count and configuration, but do display a temperature effect on peak defect generation prior to cascade collapse. Cascade efficiency, relative to the NRT model, is computed to lie between 1/4 and 1/3 in agreement with simulations performed on previous systems. There is a tendency for both interstitials and vacancies to cluster together following cascade collapse producing vacancy rich regions surrounded by interstitials. Although coming to rest in close proximity, the point defects comprising the clusters generally do not lie within the nearest neighbor positions of one another, except for the formation of dumbbell di-interstitials. Cascades produced at higher PKA energies (20 or 40 keV) exhibit the formation of subcascades.

  15. Pasta Nucleosynthesis: Molecular dynamics simulations of nuclear statistical equilibrium

    E-Print Network [OSTI]

    M. E. Caplan; A. S. Schneider; C. J. Horowitz; D. K. Berry

    2014-12-29T23:59:59.000Z

    Background: Exotic non-spherical nuclear pasta shapes are expected in nuclear matter at just below saturation density because of competition between short range nuclear attraction and long range Coulomb repulsion. Purpose: We explore the impact of nuclear pasta on nucleosynthesis, during neutron star mergers, as cold dense nuclear matter is ejected and decompressed. Methods: We perform classical molecular dynamics simulations with 51200 and 409600 nucleons, that are run on GPUs. We expand our simulation region to decompress systems from an initial density of 0.080 fm^{-3} down to 0.00125 fm^{-3}. We study proton fractions of Y_P=0.05, 0.10, 0.20, 0.30, and 0.40 at T =0.5, 0.75, and 1.0 MeV. We calculate the composition of the resulting systems using a cluster algorithm. Results: We find final compositions that are in good agreement with nuclear statistical equilibrium models for temperatures of 0.75 and 1 MeV. However, for proton fractions greater than Y_P=0.2 at a temperature of T = 0.5 MeV, the MD simulations produce non-equilibrium results with large rod-like nuclei. Conclusions: Our MD model is valid at higher densities than simple nuclear statistical equilibrium models and may help determine the initial temperatures and proton fractions of matter ejected in mergers.

  16. Effects of confinement on water structure and dynamics and on proton transport: a molecular simulation study 

    E-Print Network [OSTI]

    Hirunsit, Pussana

    2009-05-15T23:59:59.000Z

    Classical molecular dynamics (MD) simulations are performed to study structural and dynamic properties of water confined within graphite surfaces. The surfaces are separated at distances varying between 7 and 14.5 Å and the water density is held...

  17. Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives

    E-Print Network [OSTI]

    Denis Andrienko; Valentina Marcon; Kurt Kremer

    2006-07-27T23:59:59.000Z

    Using atomistic molecular dynamics simulations we study solid and liquid crystalline columnar discotic phases formed by alkyl-substituted hexabenzocoronene mesogens. Correlations between the molecular structure, packing, and dynamical properties of these materials are established.

  18. Numerical Simulation of the Flow Field in 3D Eccentric Annular and 2D Centered Labyrinth Seals for Comparison with Experimental LDA Data

    E-Print Network [OSTI]

    Vijaykumar, Anand

    2011-02-22T23:59:59.000Z

    The flow field in an annular seal is simulated for synchronous circular whirl orbits with 60Hz whirl frequency and a clearance/radius ratio of 0.0154 using the Fluent Computational Fluid Dynamics (CFD) code. Fluent's Moving Reference Frame model...

  19. Towards Microsecond Biological Molecular Dynamics Simulations on Hybrid Processors

    SciTech Connect (OSTI)

    Hampton, Scott S [ORNL; Agarwal, Pratul K [ORNL

    2010-01-01T23:59:59.000Z

    Biomolecular simulations continue to become an increasingly important component of molecular biochemistry and biophysics investigations. Performance improvements in the simulations based on molecular dynamics (MD) codes are widely desired. This is particularly driven by the rapid growth of biological data due to improvements in experimental techniques. Unfortunately, the factors, which allowed past performance improvements of MD simulations, particularly the increase in microprocessor clock frequencies, are no longer improving. Hence, novel software and hardware solutions are being explored for accelerating the performance of popular MD codes. In this paper, we describe our efforts to port and optimize LAMMPS, a popular MD framework, on hybrid processors: graphical processing units (GPUs) accelerated multi-core processors. Our implementation is based on porting the computationally expensive, non-bonded interaction terms on the GPUs, and overlapping the computation on the CPU and GPUs. This functionality is built on top of message passing interface (MPI) that allows multi-level parallelism to be extracted even at the workstation level with the multi-core CPUs as well as extend the implementation on GPU clusters. The results from a number of typically sized biomolecular systems are provided and analysis is performed on 3 generations of GPUs from NVIDIA. Our implementation allows up to 30-40 ns/day throughput on a single workstation as well as significant speedup over Cray XT5, a high-end supercomputing platform. Moreover, detailed analysis of the implementation indicates that further code optimization and improvements in GPUs will allow {approx}100 ns/day throughput on workstations and inexpensive GPU clusters, putting the widely-desired microsecond simulation time-scale within reach to a large user community.

  20. Automating efficiency-targeted approximations in modelling and simulation tools: dynamic decoupling and mixed-mode

    E-Print Network [OSTI]

    Como, Giacomo

    Automating efficiency-targeted approximations in modelling and simulation tools: dynamic decoupling (classical) efficiency-targeted approximation tech- niques, within a unified framework. Some application

  1. Strategies for coupling energy simulation and computational fluid dynamics programs

    E-Print Network [OSTI]

    Zhai, Zhiqiang; Chen, Qingyan; Klems, Joseph H.; Haves, Philip

    2001-01-01T23:59:59.000Z

    2000. “EnergyPlus: Energy Simulation Program” . ASHRAEA Coupled Airflow-and-Energy Simulation Program for IndoorSTRATEGIES FOR COUPLING ENERGY SIMULATION AND COMPUTATIONAL

  2. Beam dynamics simulations of the NML photoinjector at Fermilab

    SciTech Connect (OSTI)

    Piot, P.; /Fermilab /Northern Illinois U.; Sun, Y.-E.; Church, M.; /Fermilab

    2010-08-01T23:59:59.000Z

    Fermilab is currently constructing a superconducting RF (SRF) test linear accelerator at the New Muon Lab (NML). Besides testing SRF accelerating modules for ILC and Project-X, NML will also eventually support a variety of advanced accelerator R&D experiments. The NML incorporates a 40 MeV photoinjector capable of providing electron bunches with variable parameters. The photoinjector is based on the 1+1/2 cell DESY-type gun followed by two superconducting cavities. It also includes a magnetic bunch compressor, a round-to-flat beam transformer and a low-energy experimental area for beam physics experiments and beam diagnostics R&D. In this paper, we explore, via beam dynamics simulations, the performance of the photoinjector for different operating scenarios.

  3. Experimental simulation of charge conservation violation and Majorana dynamics

    E-Print Network [OSTI]

    R. Keil; C. Noh; A. Rai; S. Stützer; S. Nolte; D. G. Angelakis; A. Szameit

    2014-04-22T23:59:59.000Z

    Unphysical particles are commonly ruled out from the solution of physical equations, as they fundamentally cannot exist in any real system and, hence, cannot be examined experimentally in a direct fashion. One of the most celebrated equations that allows unphysical solutions is the relativistic Majorana equation\\cite{Majorana} which might describe neutrinos and other exotic particles beyond the Standard Model. The equation's physical solutions, the Majorana fermions, are predicted to be their own anti-particles and as a consequence they have to be neutrally charged; the charged version however (called Majoranon) is, due to charge non-conservation, unphysical and cannot exist. On the other hand, charge conservation violation has been contemplated in alternative theories associated with higher spacetime dimensions or a non-vanishing photon mass; theories whose exotic nature makes experimental testing with current technology an impossible task. In our work, we present an experimental scheme based on optics with which we simulate the dynamics of a Majoranon, involving the implementation of unphysical charge conjugation and complex conjugation. We show that the internal dynamics of the Majoranon is fundamentally different from that of its close cousin, the Dirac particle, to illustrate the nature of the unphysical operations. For this we exploit the fact that in quantum mechanics the wave function itself is not a measurable quantity. Therefore, wave functions of real physical particles, in our case Dirac particles with opposite masses, can be superposed to a wave function of an unphysical particle, the Majoranon. Our results open a new front in the field of quantum simulations of exotic phenomena, with possible applications in condensed matter physics, topological quantum computing, and testing theories within and beyond the Standard Model with existing technology.

  4. CFD Validation of Gas Injection in Flowing Mercury over Vertical Smooth and Grooved Wall

    SciTech Connect (OSTI)

    Abdou, Ashraf A [ORNL; Wendel, Mark W [ORNL; Felde, David K [ORNL; Riemer, Bernie [ORNL

    2009-01-01T23:59:59.000Z

    The Spallation Neutron Source (SNS) is an accelerator-based neutron source at Oak Ridge National Laboratory (ORNL).The nuclear spallation reaction occurs when a proton beam hits liquid mercury. This interaction causes thermal expansion of the liquid mercury which produces high pressure waves. When these pressure waves hit the target vessel wall, cavitation can occur and erode the wall. Research and development efforts at SNS include creation of a vertical protective gas layer between the flowing liquid mercury and target vessel wall to mitigate the cavitation damage erosion and extend the life time of the target. Since mercury is opaque, computational fluid dynamics (CFD) can be used as a diagnostic tool to see inside the liquid mercury and guide the experimental efforts. In this study, CFD simulations of three dimensional, unsteady, turbulent, two-phase flow of helium gas injection in flowing liquid mercury over smooth, vertically grooved and horizontally grooved walls are carried out with the commercially available CFD code Fluent-12 from ANSYS. The Volume of Fluid (VOF) model is used to track the helium-mercury interface. V-shaped vertical and horizontal grooves with 0.5 mm pitch and about 0.7 mm depth were machined in the transparent wall of acrylic test sections. Flow visualization data of helium gas coverage through transparent test sections is obtained with a high-speed camera at the ORNL target test facility (TTF). The helium gas mass flow rate is 8 mg/min and introduced through a 0.5 mm diameter port. The local mercury velocity is 0.9 m/s. In this paper, the helium gas flow rate and the local mercury velocity are kept constant for the three cases. Time integration of predicted helium gas volume fraction over time is done to evaluate the gas coverage and calculate the average thickness of the helium gas layer. The predicted time-integrated gas coverage over vertically grooved and horizontally grooved test sections is better than over a smooth wall. The simulations show that the helium gas is trapped inside the grooves. The predicted time-averaged gas coverage is in good qualitative agreement with the measured gas coverage.

  5. Photoionization analysis of chemo-dynamical dwarf galaxies simulations

    E-Print Network [OSTI]

    Melekh, B; Hensler, G; Buhajenko, O

    2015-01-01T23:59:59.000Z

    Photoionization modelling allows to follow the transport, the emergence, and the absorption of photons taking into account all important processes in nebular plasmas. Such modelling needs the spatial distribution of density, chemical abundances and temperature, that can be provided by chemo-dynamical simulations (ChDS) of dwarf galaxies. We perform multicomponent photoionization modelling (MPhM) of the ionized gas using 2-D ChDSs of dwarf galaxies. We calculate emissivity maps for important nebular emission lines. Their intensities are used to derive the chemical abundance of oxygen by the so-called Te- and R23-methods. Some disagreements are found between oxygen abundances calculated with these methods and the ones coming from the ChDSs. We investigate the fraction of ionizing radiation emitted in the star-forming region which is able to leak out the galaxy. The time- and direction-averaged escape fraction in our simulation is 0.35-0.4. Finally, we have calculated the total Halpha lumi- nosity of our model g...

  6. RECENT PROGRESS IN DYNAMIC PROCESS SIMULATION OF CRYOGENIC REFRIGERATORS

    SciTech Connect (OSTI)

    Kuendig, A. [Linde Kryotechnik AG, Dattlikonerstrasse 5, CH-8422 Pfungen (Switzerland)

    2008-03-16T23:59:59.000Z

    At the CEC 2005 a paper with the title 'Helium refrigerator design for pulsed heat load in Tokamaks' was presented. That paper highlighted the control requirements for cryogenic refrigerators to cope with the expected load variations of future nuclear fusion reactors. First dynamic computer simulations have been presented.In the mean time, the computer program is enhanced and a new series of process simulations are available. The new program considers not only the heat flows and the temperature variations within the heat exchangers, but also the variation of mass flows and pressure drops. The heat transfer numbers now are calculated in dependence of the flow speed and the gas properties. PI-controllers calculate the necessary position of specific valves for maintaining pressures, temperatures and the rotation speed of turbines.Still unsatisfactory is the fact, that changes in the process arrangement usually are attended by adjustments in the program code. It is the main objective of the next step of development a more flexible code which enables that any user defined process arrangements can be assembled by input data.

  7. Enhanced molecular dynamics for simulating porous interphase layers in batteries.

    SciTech Connect (OSTI)

    Zimmerman, Jonathan A.; Wong, Bryan Matthew; Jones, Reese E.; Templeton, Jeremy Alan; Lee, Jonathan (Rice University, Houston, TX)

    2009-10-01T23:59:59.000Z

    Understanding charge transport processes at a molecular level using computational techniques is currently hindered by a lack of appropriate models for incorporating anistropic electric fields in molecular dynamics (MD) simulations. An important technological example is ion transport through solid-electrolyte interphase (SEI) layers that form in many common types of batteries. These layers regulate the rate at which electro-chemical reactions occur, affecting power, safety, and reliability. In this work, we develop a model for incorporating electric fields in MD using an atomistic-to-continuum framework. This framework provides the mathematical and algorithmic infrastructure to couple finite element (FE) representations of continuous data with atomic data. In this application, the electric potential is represented on a FE mesh and is calculated from a Poisson equation with source terms determined by the distribution of the atomic charges. Boundary conditions can be imposed naturally using the FE description of the potential, which then propagates to each atom through modified forces. The method is verified using simulations where analytical or theoretical solutions are known. Calculations of salt water solutions in complex domains are performed to understand how ions are attracted to charged surfaces in the presence of electric fields and interfering media.

  8. Use of a fictitious Marangoni number for natural convection simulation

    E-Print Network [OSTI]

    Arias, Francisco J.; Parks, Geoffrey T.

    2015-05-14T23:59:59.000Z

    , boilers, nuclear reactor systems, energy storage devices, etc. In the design of such systems numerical simulation using computational fluid dynamics (CFD) and experimental testing of prototypes are exten- sively used. However, these methods are not well... theory and to recent research outputs [5–14] and the book by Lappa [15] to obtain an overview of thermal convec- tion and the state of the art. II. THEORETICAL BACKGROUND A. The fictitious Marangoni approach (FMA) Let us start by considering the Navier...

  9. Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al

    SciTech Connect (OSTI)

    Shen, B. [Fudan University; Liu, C. Y. [Zhengzhou University; Jia, Y. [Zhengzhou University; Yue, G. Q. [Fudan University; Ke, F. S. [Fudan University; Zhao, H. B. [Fudan University; Chen, L. Y. [Fudan University; Wang, S. Y. [Ames Laboratory; Wang, Cai-Zhuang [Ames Laboratory; Ho, Kai-Ming [Ames Laboratory

    2013-06-11T23:59:59.000Z

    The structural and dynamical properties of rapidly quenched Al are studied by molecular dynamics simulations. The pair-correlation function of high temperature liquid Al agrees well with the experimental results. Different cooling rates are applied with high cooling rates leading to glass formation, while low cooling rates leading to crystallization. The local structures are characterized by Honeycutt–Andersen indices and Voronoi tessellation analysis. The results show that for high cooling rates, the local structures of the liquid and glassy Al are predominated by icosahedral clusters, together with considerable amount of face-centered cubic and hexagonal close packed short-range orders. These short-range order results are further confirmed using the recently developed atomic cluster alignment method. Moreover, the atomic cluster alignment clearly shows the crystal nucleation process in supercooled liquid of Al. Finally, the mean square displacement for the liquid is also analyzed, and the corresponding diffusion coefficient as a function of temperature is calculated.

  10. Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites

    E-Print Network [OSTI]

    Elliott, James

    Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites Yue composite. However, improvements in properties are by no means guaranteed, and the results are often in the composite. In this paper, we present classical molecular dynamics (MD) simulations of model polymer

  11. A Simple Interface to Computational Fluid Dynamics Programs for Building Environment Simulations

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    A Simple Interface to Computational Fluid Dynamics Programs for Building Environment Simulations for architects and HVAC engineers to simulate airflows in and around buildings by Computational Fluid Dynamics Charles R. Broderick III Qingyan Chen Building Technology Program Massachusetts Institute of Technology

  12. A Numerical Model for the Dynamic Simulation of a Recirculation Single-Effect Absorption Chiller

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    A Numerical Model for the Dynamic Simulation of a Recirculation Single- Effect Absorption Chiller A dynamic model for the simulation of a new single-effect water/lithium bromide absorption chiller is developed. The chiller is driven by two distinct heat sources, includes a custom integrated falling film

  13. Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals

    E-Print Network [OSTI]

    Southern California, University of

    films that form on aluminum and aluminum alloys in air protect the surface against further oxidationMolecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single Abstract The oxidation of aluminum single crystals is studied using molecular dynamics (MD) simulations

  14. EFFICIENT PARTICLE-PAIR FILTERING FOR ACCELERATION OF MOLECULAR DYNAMICS SIMULATION

    E-Print Network [OSTI]

    Herbordt, Martin

    EFFICIENT PARTICLE-PAIR FILTERING FOR ACCELERATION OF MOLECULAR DYNAMICS SIMULATION Matt Chiu ABSTRACT The acceleration of molecular dynamics (MD) simulations using high performance reconfigurable: determining the short-range force between particle pairs. In particular, we present the first FPGA study

  15. A Groundwater Dynamic Simulation Model: Application to the Upper San Pedro Basin

    E-Print Network [OSTI]

    Fay, Noah

    A Groundwater Dynamic Simulation Model: Application to the Upper San Pedro Basin Report Prepared by using tools such as tracers to determine groundwater travel times and this dynamic simulation modeling Initiative Fund, Water Sustainability Graduate Fellowship Program 2004/2005 #12;2 Introduction Located

  16. Study of the HVDC-torsional interactions through digital dynamic simulation

    SciTech Connect (OSTI)

    Padiyar, K.R.; Kothari, A.G.

    1988-01-01T23:59:59.000Z

    This paper presents the detailed dynamic digital simulation for the study of phenomenon of torsional interaction between HVDC-Turbine generator shaft dynamics using the novel converter model. The system model includes detailed representation of the synchronous generator and the shaft dynamics, the ac and dc network transients. The results of a case study indicate the various factors that influence the torsional interaction.

  17. Simulation of dynamics-coupling in piezoelectric tube scanners by reduced order finite element analysis

    E-Print Network [OSTI]

    Fleming, Andrew J.

    and imperfections during the manufactur- ing process of the tube on the dynamics-coupling-caused errors in openSimulation of dynamics-coupling in piezoelectric tube scanners by reduced order finite element as the compensation of dynamics-coupling effects. The present article gives a detailed description of the fully

  18. Simulating Buoyancy-Driven Airflow in Buildings by1 Coarse-Grid Fast Fluid Dynamics2

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    1 Simulating Buoyancy-Driven Airflow in Buildings by1 Coarse-Grid Fast Fluid Dynamics2 Mingang Jin1. Introduction33 Whole-building airflow simulations are required in applications such as natural ventilation34 design, coupled building airflow and energy simulation, smoke control, and air quality diagnosis35

  19. Instabilities in Molecular Dynamics Integrators used in Hybrid Monte Carlo Simulations

    E-Print Network [OSTI]

    B. Joo; UKQCD Collaboration

    2001-10-11T23:59:59.000Z

    We discuss an instability in the leapfrog integration algorithm, widely used in current Hybrid Monte Carlo (HMC) simulations of lattice QCD. We demonstrate the instability in the simple harmonic oscillator (SHO) system where it is manifest. We demonstrate the instability in HMC simulations of lattic QCD with dynamical Wilson-Clover fermions and discuss implications for future simulations of lattice QCD.

  20. Semiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H2O in the A1B1 Band

    E-Print Network [OSTI]

    Wu, Yinghua

    Semiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H2O modeled in terms of classical molecular dynamics simulations.9,12 However, the photodissociation from The photodissociation dynamics of H2O in the A1 B1 band is investigated by implementing a recently developed time

  1. Issues in Numerical Simulation of Fire Suppression

    SciTech Connect (OSTI)

    Tieszen, S.R.; Lopez, A.R.

    1999-04-12T23:59:59.000Z

    This paper outlines general physical and computational issues associated with performing numerical simulation of fire suppression. Fire suppression encompasses a broad range of chemistry and physics over a large range of time and length scales. The authors discuss the dominant physical/chemical processes important to fire suppression that must be captured by a fire suppression model to be of engineering usefulness. First-principles solutions are not possible due to computational limitations, even with the new generation of tera-flop computers. A basic strategy combining computational fluid dynamics (CFD) simulation techniques with sub-grid model approximations for processes that have length scales unresolvable by gridding is presented.

  2. Dynamic simulation of dual-speed wind turbine generation

    SciTech Connect (OSTI)

    Muljadi, E.; Butterfield, C.P.

    1996-10-01T23:59:59.000Z

    Induction generators have been used since the early development of utility-scale wind turbine generation. An induction generator is the generator of choice because of its ruggedness, and low cost. With an induction generator, the operating speed of the wind turbine is limited to a narrow range (almost constant speed). Dual- speed operation can be accomplished by using an induction generator with two different sets of winding configurations or by using two induction generators with two different rated speeds. With single- speed operation, the wind turbine operates at different power coefficients (Cp) as the wind speed varies. The operation at maximum Cp can occur only at a single wind speed. However, if the wind speed varies across a wider range, the operating Cp will vary significantly. Dual-speed operation has the advantage of enabling the wind turbine to operate at near maximum Cp over a wider range of wind-speeds. Thus, annual energy production can be increased. The dual-speed mode may generate less energy than a variable-speed mode; nevertheless, it offers an alternative to capture more energy than single-speed operation. In this paper, dual-speed operation of a wind turbine will be investigated. One type of control algorithm for dual- speed operation is proposed. Results from a dynamic simulation will be presented to show how the control algorithm works and how power, current and torque of the system vary as the wind turbine is exposed to varying wind speeds.

  3. Novel morphologies for laterally decorated metaparticles: Molecular dynamics simulation

    E-Print Network [OSTI]

    A. Y. Slyusarchuk; J. M. Ilnytskyi

    2015-01-12T23:59:59.000Z

    We consider a mesoscale model for nano-sized metaparticles (MPs) composed of a central sphere decorated by polymer chains with laterally attached spherocylinder. The latter mimics the mesogenic (e.g., cyanobiphenyl) group. Molecular dynamics simulations of $100$ MPs reveal the existence of two novel morphologies: $\\textrm{uCol}_\\mathrm{h}$ (hexagonal columnar arrangement of MPs with strong uniaxial order of mesogens collinear to the columns axis) and $\\mathrm{wCol}_\\mathrm{h}$ [the same arrangement of MPs but with weak or no liquid crystalline (LC) order]. Collinearity of the LC director and the columnar axis in $\\textrm{uCol}_\\mathrm{h}$ morphology indicates its potentially different opto-mechanical response to an external perturbation as compared to the columnar phase for the terminally attached mesogens. Preliminary analysis of the structures of both phases is performed by studying the order parameters and by visualisation of the MPs arrangements. Different mechanisms for the mesogens reorientation are pointed out for the cases of their terminal and lateral attachment.

  4. http://rcc.its.psu.edu/hpc Advanced CFD Models for Next-Generation Combustion Systems

    E-Print Network [OSTI]

    Bjørnstad, Ottar Nordal

    http://rcc.its.psu.edu/hpc Advanced CFD Models for Next-Generation Combustion Systems S: Requirements for next-generation combustion systems include: Increased performance, Reduced fuel consumption, and for direct-injection diesel engines Models carried intact from simulations of laboratory flames give good

  5. Diffusive Dynamics of Water inside Hydrophobic Carbon Micropores Studied by Neutron Spectroscopy and Molecular Dynamics Simulation

    E-Print Network [OSTI]

    S. O. Diallo; L. Vlcek; E. Mamontov; J. K. Keum; Jihua Chen; J. S. Hayes Jr.; A. A. Chialvo

    2014-12-15T23:59:59.000Z

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

  6. Computational fluid dynamics modeling of coal gasification in a pressurized spout-fluid bed

    SciTech Connect (OSTI)

    Zhongyi Deng; Rui Xiao; Baosheng Jin; He Huang; Laihong Shen; Qilei Song; Qianjun Li [Southeast University, Nanjing (China). Key Laboratory of Clean Coal Power Generation and Combustion Technology of Ministry of Education

    2008-05-15T23:59:59.000Z

    Computational fluid dynamics (CFD) modeling, which has recently proven to be an effective means of analysis and optimization of energy-conversion processes, has been extended to coal gasification in this paper. A 3D mathematical model has been developed to simulate the coal gasification process in a pressurized spout-fluid bed. This CFD model is composed of gas-solid hydrodynamics, coal pyrolysis, char gasification, and gas phase reaction submodels. The rates of heterogeneous reactions are determined by combining Arrhenius rate and diffusion rate. The homogeneous reactions of gas phase can be treated as secondary reactions. A comparison of the calculated and experimental data shows that most gasification performance parameters can be predicted accurately. This good agreement indicates that CFD modeling can be used for complex fluidized beds coal gasification processes. 37 refs., 7 figs., 5 tabs.

  7. Development of CFD models to support LEU Conversion of ORNL s High Flux Isotope Reactor

    SciTech Connect (OSTI)

    Khane, Vaibhav B [ORNL] [ORNL; Jain, Prashant K [ORNL] [ORNL; Freels, James D [ORNL] [ORNL

    2012-01-01T23:59:59.000Z

    The US Department of Energy s National Nuclear Security Administration (NNSA) is participating in the Global Threat Reduction Initiative to reduce and protect vulnerable nuclear and radiological materials located at civilian sites worldwide. As an integral part of one of NNSA s subprograms, Reduced Enrichment for Research and Test Reactors, HFIR is being converted from the present HEU core to a low enriched uranium (LEU) core with less than 20% of U-235 by weight. Because of HFIR s importance for condensed matter research in the United States, its conversion to a high-density, U-Mo-based, LEU fuel should not significantly impact its existing performance. Furthermore, cost and availability considerations suggest making only minimal changes to the overall HFIR facility. Therefore, the goal of this conversion program is only to substitute LEU for the fuel type in the existing fuel plate design, retaining the same number of fuel plates, with the same physical dimensions, as in the current HFIR HEU core. Because LEU-specific testing and experiments will be limited, COMSOL Multiphysics was chosen to provide the needed simulation capability to validate against the HEU design data and previous calculations, and predict the performance of the proposed LEU fuel for design and safety analyses. To achieve it, advanced COMSOL-based multiphysics simulations, including computational fluid dynamics (CFD), are being developed to capture the turbulent flows and associated heat transfer in fine detail and to improve predictive accuracy [2].

  8. ulvacsim.paper.doc 08/20/99 p. 1 of 23 Dynamic Simulation of a Multichamber CVD Cluster Tool

    E-Print Network [OSTI]

    Rubloff, Gary W.

    ulvacsim.paper.doc 08/20/99 p. 1 of 23 Dynamic Simulation of a Multichamber CVD Cluster Tool N-level dynamic simulator for an 8" CVD cluster tool (ULVAC-ERA1000). The simulator incorporates models, and volumes to reflect actual behavior, validated against experiments on the Ulvac tool. The process simulator

  9. Abaqus Simulations of Rock Response to Dynamic Loading

    SciTech Connect (OSTI)

    Steedman, David W. [Los Alamos National Laboratory; Coblentz, David [Los Alamos National Laboratory

    2012-08-15T23:59:59.000Z

    The LANL Geodynamics Team has been applying Abaqus modeling to achieve increasingly complex simulations. Advancements in Abaqus model building and simulation tools allows this progress. We use Lab-developed constitutive models, the fully coupled CEL Abaqus and general contact to simulate response of realistic sites to explosively driven shock.

  10. Molecular Dynamics Simulation of the Transport Properties of Molten Transuranic Chloride Salts

    E-Print Network [OSTI]

    Baty, Austin Alan

    2013-02-06T23:59:59.000Z

    are critical to modeling both the neutronics and heat transfer of an ADSMS system. There is a lack of experimental data on the density, heat capacity, electrical and thermal conductivities, and viscosity of TRUCl3 salt systems. Molecular dynamics simulations...

  11. Building Dynamic Models of Service Compositions with Simulation of Provision Resources

    E-Print Network [OSTI]

    Dustdar, Schahram

    Building Dynamic Models of Service Compositions with Simulation of Provision Resources Dragan compositions depends both on the composition structure, and on planning and management of compu- tational resources necessary for provision. Resource constraints on the service provider side have impact

  12. Strategic Plan for Nuclear Energy -- Knowledge Base for Advanced Modeling and Simulation (NE-KAMS)

    SciTech Connect (OSTI)

    Kimberlyn C. Mousseau

    2011-10-01T23:59:59.000Z

    The Nuclear Energy Computational Fluid Dynamics Advanced Modeling and Simulation (NE-CAMS) system is being developed at the Idaho National Laboratory (INL) in collaboration with Bettis Laboratory, Sandia National Laboratory (SNL), Argonne National Laboratory (ANL), Utah State University (USU), and other interested parties with the objective of developing and implementing a comprehensive and readily accessible data and information management system for computational fluid dynamics (CFD) verification and validation (V&V) in support of nuclear energy systems design and safety analysis. The two key objectives of the NE-CAMS effort are to identify, collect, assess, store and maintain high resolution and high quality experimental data and related expert knowledge (metadata) for use in CFD V&V assessments specific to the nuclear energy field and to establish a working relationship with the U.S. Nuclear Regulatory Commission (NRC) to develop a CFD V&V database, including benchmark cases, that addresses and supports the associated NRC regulations and policies on the use of CFD analysis. In particular, the NE-CAMS system will support the Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, which aims to develop and deploy advanced modeling and simulation methods and computational tools for reliable numerical simulation of nuclear reactor systems for design and safety analysis. Primary NE-CAMS Elements There are four primary elements of the NE-CAMS knowledge base designed to support computer modeling and simulation in the nuclear energy arena as listed below. Element 1. The database will contain experimental data that can be used for CFD validation that is relevant to nuclear reactor and plant processes, particularly those important to the nuclear industry and the NRC. Element 2. Qualification standards for data evaluation and classification will be incorporated and applied such that validation data sets will result in well-defined, well-characterized data. Element 3. Standards will be established for the design and operation of experiments for the generation of new validation data sets that are to be submitted to NE-CAMS that addresses the completeness and characterization of the dataset. Element 4. Standards will be developed for performing verification and validation (V&V) to establish confidence levels in CFD analyses of nuclear reactor processes; such processes will be acceptable and recognized by both CFD experts and the NRC.

  13. Experimental characterization of energetic material dynamics for multiphase blast simulation.

    SciTech Connect (OSTI)

    Beresh, Steven Jay; Wagner, Justin L.; Kearney, Sean Patrick; Wright, Elton K.; Baer, Melvin R.; Pruett, Brian Owen Matthew

    2011-09-01T23:59:59.000Z

    Currently there is a substantial lack of data for interactions of shock waves with particle fields having volume fractions residing between the dilute and granular regimes, which creates one of the largest sources of uncertainty in the simulation of energetic material detonation. To close this gap, a novel Multiphase Shock Tube has been constructed to drive a planar shock wave into a dense gas-solid field of particles. A nearly spatially isotropic field of particles is generated in the test section by a gravity-fed method that results in a spanwise curtain of spherical 100-micron particles having a volume fraction of about 19%. Interactions with incident shock Mach numbers of 1.66, 1.92, and 2.02 were achieved. High-speed schlieren imaging simultaneous with high-frequency wall pressure measurements are used to reveal the complex wave structure associated with the interaction. Following incident shock impingement, transmitted and reflected shocks are observed, which lead to differences in particle drag across the streamwise dimension of the curtain. Shortly thereafter, the particle field begins to propagate downstream and spread. For all three Mach numbers tested, the energy and momentum fluxes in the induced flow far downstream are reduced about 30-40% by the presence of the particle field. X-Ray diagnostics have been developed to penetrate the opacity of the flow, revealing the concentrations throughout the particle field as it expands and spreads downstream with time. Furthermore, an X-Ray particle tracking velocimetry diagnostic has been demonstrated to be feasible for this flow, which can be used to follow the trajectory of tracer particles seeded into the curtain. Additional experiments on single spherical particles accelerated behind an incident shock wave have shown that elevated particle drag coefficients can be attributed to increased compressibility rather than flow unsteadiness, clarifying confusing results from the historical database of shock tube experiments. The development of the Multiphase Shock Tube and associated diagnostic capabilities offers experimental capability to a previously inaccessible regime, which can provide unprecedented data concerning particle dynamics of dense gas-solid flows.

  14. To appear in Journal of Computational Physics Parallel Discrete Molecular Dynamics Simulation

    E-Print Network [OSTI]

    Herbordt, Martin

    To appear in Journal of Computational Physics Parallel Discrete Molecular Dynamics Simulation and Automated Design Laboratory Department of Electrical and Computer Engineering Boston University; Boston, MA 02215 www.bu.edu/caadlab; email: azkhan@bu.edu, herbordt@bu.edu Abstract: Discrete molecular dynamics

  15. Improvements of Fast Fluid Dynamics for Simulating Airflow in Mingang Jin1

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    in buildings," Numerical Heat Transfer, Part B: Fundamentals, 62(6), 419-438. #12;2 density kinetic viscosity-765-494-0539 Abstract Fast Fluid Dynamics (FFD) could be potentially used for real-time indoor airflow simulations Dynamics (3D FFD).The implementation of boundary conditions at outlet was improved with local mass

  16. Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Hot, Dense Helium

    E-Print Network [OSTI]

    Militzer, Burkhard

    Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Hot, Dense integral Monte Carlo (PIMC) and density func- tional molecular dynamics (DFT-MD), are applied to study hot excitation mecha- nisms that determine their behavior at high temperature. The helium atom has two ionization

  17. Coarse-grained Molecular Dynamics Simulation Approach for Polymer Nano-Composites Rubber

    E-Print Network [OSTI]

    Katsumoto, Shingo

    Coarse-grained Molecular Dynamics Simulation Approach for Polymer Nano-Composites Rubber Katsumi dynamics of entangled long- polymer melts and filled polymer rubber by us- ing coarse-grained model. We of a polymer nano-composite of tire rubber can reproduce almost of feature of the reinforcement effect observed

  18. A continuum-atomistic method for incorporating Joule heating into classical molecular dynamics simulations

    E-Print Network [OSTI]

    Brenner, Donald W.

    binding electronic structure calculations, pertur- bation models, and quantum-classical Hamiltonians [6 depends on the degree of approximation used in solving the electronic structure problem, which can add-scale molecular dynamics (MD) simulation is not to model electron dynamics, but rather to numerically solve

  19. Adsorption of colloidal particles by Brownian dynamics simulation: Kinetics and surface structures

    E-Print Network [OSTI]

    Gray, Jeffrey J.

    Adsorption of colloidal particles by Brownian dynamics simulation: Kinetics and surface structures or nanoscale particulate systems. We develop a new technique for simulating colloidal adsorption processes-limited adsorption. Long-time kinetics fit a 2/3-power law form P. Schaaf, A. Johner, and J. Talbot, Phys. Rev. Lett

  20. Understanding graphene production by ionic surfactant exfoliation: A molecular dynamics simulation study

    E-Print Network [OSTI]

    Simons, Jack

    Understanding graphene production by ionic surfactant exfoliation: A molecular dynamics simulation simulated sodium dodecyl sulfate (SDS) surfactant/water þ bilayer graphene mixture system to investigate two mechanisms of graphene exfoliation: changing the interlayer distance and sliding away the relative distance

  1. A Simulation Approach to Dynamic Portfolio Choice with an Application to Learning

    E-Print Network [OSTI]

    Stroud, Jonathan

    A Simulation Approach to Dynamic Portfolio Choice with an Application to Learning About Return 2000 This Draft: December 2003 Abstract We present a simulation-based method for solving discrete, parameter and model uncertainty, and learning. We first establish the properties of the method

  2. Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform

    E-Print Network [OSTI]

    Franchetti, Franz

    . Keywords Electronic structure. Molecular Dynamics. Ab initio simulations. First-principles simulations of the electronic properties of the system. The electronic structure calculation is the most time-consuming part the past three decades to the development of efficient implementations of the electronic structure

  3. Climate Dynamics Diagnosis of the Marine Low Cloud Simulation in the NCAR Community Earth System

    E-Print Network [OSTI]

    Bretherton, Chris

    -of-the-art coupled atmosphere-ocean models: the NCAR Community Earth System Model (CESM) and the NCEP Global of the Marine Low Cloud Simulation in the NCAR1 Community Earth System Model (CESM) and the NCEP Global2Climate Dynamics Diagnosis of the Marine Low Cloud Simulation in the NCAR Community Earth System

  4. Molecular dynamics simulation of Li surface erosion and bubble formation

    E-Print Network [OSTI]

    Harilal, S. S.

    .49.Sf Keywords: Liquid metal; Lithium; Ion-surface interactions 1. Introduction Bombardment Structure and dynamical properties of liquid Li containing He atoms were studied by the Molecular Dynamics characteristics of light low-energy ions on a liquid Li surface and their diffusion properties have attracted much

  5. Gasificaton Transport: A Multiphase CFD Approach & Measurements

    SciTech Connect (OSTI)

    Dimitri Gidaspow; Veeraya Jiradilok; Mayank Kashyap; Benjapon Chalermsinsuwan

    2009-02-14T23:59:59.000Z

    The objective of this project was to develop predictive theories for the dispersion and mass transfer coefficients and to measure them in the turbulent fluidization regime, using existing facilities. A second objective was to use our multiphase CFD tools to suggest optimized gasifier designs consistent with aims of Future Gen. We have shown that the kinetic theory based CFD codes correctly compute: (1) Dispersion coefficients; and (2) Mass transfer coefficients. Hence, the kinetic theory based CFD codes can be used for fluidized bed reactor design without any such inputs. We have also suggested a new energy efficient method of gasifying coal and producing electricity using a molten carbonate fuel cell. The principal product of this new scheme is carbon dioxide which can be converted into useful products such as marble, as is done very slowly in nature. We believe this scheme is a lot better than the canceled FutureGen, since the carbon dioxide is safely sequestered.

  6. Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

    SciTech Connect (OSTI)

    Feng, Wei; Xu, Luting [Department of Physics, Beijing Normal University, Beijing 100875 (China); Li, Xin-Qi, E-mail: lixinqi@bnu.edu.cn [Department of Physics, Beijing Normal University, Beijing 100875 (China); Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education, Beijing Normal University, Beijing 100875 (China); Fang, Weihai [Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education, Beijing Normal University, Beijing 100875 (China); Department of Chemistry, Beijing Normal University, Beijing 100875 (China); Yan, YiJing [Department of Chemistry, Hong Kong University of Science and Technology, Kowloon (Hong Kong)

    2014-07-15T23:59:59.000Z

    Mixed-quantum-classical molecular dynamics simulation implies an effective quantum measurement on the electronic states by the classical motion of atoms. Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods.

  7. PARALLEL DYNAMICMESH LAGRANGIAN METHOD FOR SIMULATION FLOWS WITH DYNAMIC INTERFACES

    E-Print Network [OSTI]

    Antaki, James F.

    the aerospace, automotive, biomedical, chemical, marine, materials, wind engineering sciences. These include, material description motion results in dynamic meshes, become hopelessly distorted unless regularly large­amplitude vibrations such flexible aerodynamic components high aspect wings blades; mixtures

  8. Fluidic Catalytic Cracking Power Recovery Dynamic Computer Simulation

    E-Print Network [OSTI]

    Samurin, N. A.

    1980-01-01T23:59:59.000Z

    operation of the primary mechanical components, specifically the axial compressor and hot gas expander. The present work expands upon the steady state model to add the dynamic characteristics of these elements as well as the effects of the controlling...

  9. SIMULATING MARKET TRANSFORMATION DYNAMICS USING A HYBRID ENERGY ECONOMY MODEL

    E-Print Network [OSTI]

    AT THE ADOPTION OF HYDROGEN FUEL CELL VEHICLES by Jimena Eyzaguirre M.Sc. Geology, University of Western Ontario, to develop policy-relevant information about dynamics in consumer preferences for hydrogen fuel cell vehicles

  10. An Analysis Tool for Flight Dynamics Monte Carlo Simulations

    E-Print Network [OSTI]

    Restrepo, Carolina 1982-

    2011-05-20T23:59:59.000Z

    and analysis work to understand vehicle operating limits and identify circumstances that lead to mission failure. A Monte Carlo simulation approach that varies a wide range of physical parameters is typically used to generate thousands of test cases...

  11. A dynamic process model of a natural gas combined cycle -- Model development with startup and shutdown simulations

    SciTech Connect (OSTI)

    Liese, Eric [U.S. DOE; Zitney, Stephen E. [U.S. DOE

    2013-01-01T23:59:59.000Z

    Research in dynamic process simulation for integrated gasification combined cycles (IGCC) with carbon capture has been ongoing at the National Energy Technology Laboratory (NETL), culminating in a full operator training simulator (OTS) and immersive training simulator (ITS) for use in both operator training and research. A derivative work of the IGCC dynamic simulator has been a modification of the combined cycle section to more closely represent a typical natural gas fired combined cycle (NGCC). This paper describes the NGCC dynamic process model and highlights some of the simulator’s current capabilities through a particular startup and shutdown scenario.

  12. Dynamic Human Reliability Analysis: Benefits and Challenges of Simulating Human Performance

    SciTech Connect (OSTI)

    R. L. Boring

    2007-06-01T23:59:59.000Z

    To date, there has been considerable work on dynamic event trees and other areas related to dynamic probabilistic safety assessment (PSA). The counterpart to these efforts in human reliability analysis (HRA) has centered on the development of specific methods to account for the dynamic nature of human performance. In this paper, the author posits that the key to dynamic HRA is not in the development of specific methods but in the utilization of cognitive modeling and simulation to produce a framework of data that may be used in quantifying the likelihood of human error. This paper provides an overview of simulation approaches to HRA; reviews differences between first, second, and dynamic generation HRA; and outlines potential benefits and challenges of this approach.

  13. CFD-based Optimization for Automotive Aerodynamics

    E-Print Network [OSTI]

    Dumas, Laurent

    Chapter 1 CFD-based Optimization for Automotive Aerodynamics Laurent Dumas Abstract The car drag- ments. An overview of the main characteristics of automotive aerodynamics and a detailed presentation.dumas@upmc.fr) 1 #12;2 Laurent Dumas 1.1 Introducing Automotive Aerodynamics 1.1.1 A Major Concern for Car

  14. Fast Dynamic Simulation-Based Small Signal Stability Assessment and Control

    SciTech Connect (OSTI)

    Acharya, Naresh; Baone, Chaitanya; Veda, Santosh; Dai, Jing; Chaudhuri, Nilanjan; Leonardi, Bruno; Sanches-Gasca, Juan; Diao, Ruisheng; Wu, Di; Huang, Zhenyu; Zhang, Yu; Jin, Shuangshuang; Zheng, Bin; Chen, Yousu

    2014-12-31T23:59:59.000Z

    Power grid planning and operation decisions are made based on simulation of the dynamic behavior of the system. Enabling substantial energy savings while increasing the reliability of the aging North American power grid through improved utilization of existing transmission assets hinges on the adoption of wide-area measurement systems (WAMS) for power system stabilization. However, adoption of WAMS alone will not suffice if the power system is to reach its full entitlement in stability and reliability. It is necessary to enhance predictability with "faster than real-time" dynamic simulations that will enable the dynamic stability margins, proactive real-time control, and improve grid resiliency to fast time-scale phenomena such as cascading network failures. Present-day dynamic simulations are performed only during offline planning studies, considering only worst case conditions such as summer peak, winter peak days, etc. With widespread deployment of renewable generation, controllable loads, energy storage devices and plug-in hybrid electric vehicles expected in the near future and greater integration of cyber infrastructure (communications, computation and control), monitoring and controlling the dynamic performance of the grid in real-time would become increasingly important. The state-of-the-art dynamic simulation tools have limited computational speed and are not suitable for real-time applications, given the large set of contingency conditions to be evaluated. These tools are optimized for best performance of single-processor computers, but the simulation is still several times slower than real-time due to its computational complexity. With recent significant advances in numerical methods and computational hardware, the expectations have been rising towards more efficient and faster techniques to be implemented in power system simulators. This is a natural expectation, given that the core solution algorithms of most commercial simulators were developed decades ago, when High Performance Computing (HPC) resources were not commonly available.

  15. Real-time dynamic simulator for the Topaz II reactor power system

    SciTech Connect (OSTI)

    Kwok, K.S.

    1994-10-01T23:59:59.000Z

    A dynamic simulator of the TOPAZ II reactor system has been developed for the Nuclear Electric Propulsion Space Test Program. The simulator is a self-contained IBM-PC compatible based system that executes at a speed faster than real-time. The simulator combines first-principle modeling and empirical correlations in its algorithm to attain the modeling accuracy and computational through-put that are required for real-time execution. The overall execution time of the simulator for each time step is 15 ms when no data is written to the disk, and 18 ms when nine double precision data points are written to the disk once in every time step. The simulation program has been tested and it is able to handle a step decrease of $8 worth of reactivity. It also provides simulation of fuel, emitter, collector, stainless steel, and ZrH moderator failures. Presented in this paper are the models used in the calculations, a sample simulation session, and a discussion of the performance and limitations of the simulator. The simulator has been found to provide realistic real-time dynamic response of the TOPAZ II reactor system under both normal and causality conditions.

  16. Dynamic Particle Coupling for GPU-based Fluid Simulation

    E-Print Network [OSTI]

    Blanz, Volker

    -vi ¯j 2 W( Pi -Pj ,h). Here pj = k( ¯j - 0) is the pressure with gas constant k and rest density 0 for modeling dynamic particle coupling solely based on individual particle contributions. This technique does and µ is the fluid viscosity constant. To model the surface tension, M¨uller et.al. [MCG03] use the so

  17. Projective Dynamics: Fusing Constraint Projections for Fast Simulation Sofien Bouaziz

    E-Print Network [OSTI]

    Plotkin, Joshua B.

    energy potentials that can be solved efficiently using an alternating optimization approach. Inspired Categories: I.3.7 [Computer Graphics]: Three-Dimensional Graphics--Animation; I.6.8 [Simulation and Modeling of deformable material has become an in- dispensable tool in many areas of computer graphics. Virtual worlds

  18. Dynamic Simulation of Performance Development: Prediction and Optimal Scheduling

    E-Print Network [OSTI]

    Perl, Jürgen

    of Performance Analysis of Sport-e, Volume 4, Number 2. (a) offline analysis (b) online prediction load profile analysis (b) online prediction load profile original performance profile simulated performance profile output depends on load input in different and specific ways. On the one hand, the kinds of load

  19. A quantum simulator for molecules: Imaging molecular orbitals and electronic dynamics with ultracold atoms

    E-Print Network [OSTI]

    Lühmann, Dirk-Sören; Sengstock, Klaus

    2015-01-01T23:59:59.000Z

    In the recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly-correlated phases and complex phenomena in solid-state systems. Here we reveal their potential as quantum simulators for molecular physics and propose a technique to image the three-dimensional molecular orbitals with high resolution. The outstanding tunability of ultracold atoms in terms of potential and interaction offer fully-adjustable model systems for gaining deep insight into the electronic structure of molecules. We study the orbitals of an artificial benzene molecule and discuss the effect of tunable interactions in its conjugated pi electron system with special regard to localization and spin order. The dynamical timescale of ultracold atom simulators are on the order milliseconds which allow for the time-resolved monitoring of a broad range of dynamical processes. As an example, we compute the hole dynamics in the conjugated pi system of the artificial benzene molecule.

  20. Adding quantum effects to the semi-classical molecular dynamics simulations

    E-Print Network [OSTI]

    Yang, Siyang

    2011-01-01T23:59:59.000Z

    Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using trajectories have achieved great successes in the computer simulations of various systems, but it is difficult to incorporate quantum effects in a robust way. Therefore, improving quantum wavepacket dynamics and incorporating nonadiabatic transitions and quantum effects into classical and semi-classical molecular dynamics is critical as well as challenging. In this paper, we present a MD scheme in which a new set of equations of motion (EOM) are proposed to effectively propagate nuclear trajectories while conserving quantum mechanical energy which is critical for describing quantum effects like tunneling. The new quantum EOM is tested on a one-state one-dimensional and a two-state two-dimensional model nonadiabatic systems. The global quantum force experienced by each trajecto...

  1. Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution

    E-Print Network [OSTI]

    Levitt, Michael

    Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins important in biological macromolecules, where fewer experimental results are available for calibration. Our

  2. Temperature-dependent mechanisms for the dynamics of protein-hydration waters: a molecular dynamics simulation study

    E-Print Network [OSTI]

    Michael Vogel

    2009-02-20T23:59:59.000Z

    Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon cooling, the mechanisms for water dynamics continuously change from small-step diffusive motion to large-step jump motion, the temperature dependence of water dynamics shows a weak crossover from fragile behavior to strong behavior, and the order of the hydrogen-bond network increases. The temperature of the weak crossover from fragile to strong behavior is found to coincide with the temperature at which maximum possible order of the hydrogen-bond network is reached so that the structure becomes temperature independent. In the strong regime, the temperature dependence of water translation and rotational dynamics is characterized by an activation energy of ca. E_a=0.43 eV, consistent with results from previous dielectric spectroscopy and nuclear magnetic resonance studies on protein hydration waters. At these temperatures, a distorted pi-flip motion about the twofold molecular symmetry axes, i.e., a water-specific beta process is an important aspect of water dynamics, at least at the water-peptide interfaces. In addition, it is shown that the hydration waters exhibit pronounced dynamical heterogeneities, which can be traced back to a strong slowdown of water motion in the immediate vicinity of peptide molecules due to formation of water-peptide hydrogen bonds.

  3. Helmet Streamers with Triple Structures: Simulations of resistive dynamics

    E-Print Network [OSTI]

    T. Wiegelmann; K. Schindler; T. Neukirch

    2008-01-21T23:59:59.000Z

    Recent observations of the solar corona with the LASCO coronagraph on board of the SOHO spacecraft have revealed the occurrence of triple helmet streamers even during solar minimum, which occasionally go unstable and give rise to large coronal mass ejections. There are also indications that the slow solar wind is either a combination of a quasi-stationary flow and a highly fluctuating component or may even be caused completely by many small eruptions or instabilities. As a first step we recently presented an analytical method to calculate simple two-dimensional stationary models of triple helmet streamer configurations. In the present contribution we use the equations of time- dependent resistive magnetohydrodynamics to investigate the stability and the dynamical behaviour of these configurations. We particularly focus on the possible differences between the dynamics of single isolated streamers and triple streamers and on the way in which magnetic reconnection initiates both small scale and large scale dynamical behaviour of the streamers. Our results indicate that small eruptions at the helmet streamer cusp may incessantly accelerate small amounts of plasma without significant changes of the equilibrium configuration and might thus contribute to the non-stationary slow solar wind. On larger time and length scales, large coronal eruptions can occur as a consequence of large scale magnetic reconnection events inside the streamer configuration. Our results also show that triple streamers are usually more stable than a single streamer.

  4. Simulation of aerosol dynamics: a comparative review of mathematical models

    SciTech Connect (OSTI)

    Seigneur, C.; Hudischewskyj, A.B.; Seinfeld, J.H.; Whitby, K.T.; Whitby, E.R.

    1986-01-01T23:59:59.000Z

    Three modeling approaches used are based-continuous, discrete (sectional), and parameterized representations of the aerosol size distribution. Simulations of coagulation and condensation are performed with the three models for clear, hazy, and urban atmospheric conditions. Relative accuracies and computational costs are compared. Reference for the comparison is the continuous approach. The results of the study provide useful information for the selection of an aerosol model, depending on the accuracy requirements and computational constraints associated with a specific application.

  5. Conjugate gradient methods for power system dynamic simulation on parallel computers

    SciTech Connect (OSTI)

    Decker, I.C.; Falcao, D.M.; Kaszkurewicz, E. [COPPE/Federal Univ. of Rio de Janeiro (Brazil)] [COPPE/Federal Univ. of Rio de Janeiro (Brazil)

    1996-08-01T23:59:59.000Z

    Parallel processing is a promising technology for the speedup of the dynamic simulations required in transient stability analysis. In this paper, three methods for dynamic simulation on parallel computers are described and compared. The methods are based on the concepts of spatial and/or time parallelization. In all of them, sets of linear algebraic equations are solved using different versions of Conjugate Gradient methods which have been successfully applied in other scientific and engineering applications. The algorithms presented in the paper were tested in a commercially available parallel computer using an actual large power system model. The results obtained in the tests showed a considerable reduction in computation time.

  6. Modeling ramp compression experiments using large-scale molecular dynamics simulation.

    SciTech Connect (OSTI)

    Mattsson, Thomas Kjell Rene; Desjarlais, Michael Paul; Grest, Gary Stephen; Templeton, Jeremy Alan; Thompson, Aidan Patrick; Jones, Reese E.; Zimmerman, Jonathan A.; Baskes, Michael I. (University of California, San Diego); Winey, J. Michael (Washington State University); Gupta, Yogendra Mohan (Washington State University); Lane, J. Matthew D.; Ditmire, Todd (University of Texas at Austin); Quevedo, Hernan J. (University of Texas at Austin)

    2011-10-01T23:59:59.000Z

    Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of developing molecular dynamics simulation capabilities for modeling the response of materials to ramp compression. The techniques we have developed fall in to three categories (i) molecular dynamics methods (ii) interatomic potentials (iii) calculation of continuum variables. Highlights include the development of an accurate interatomic potential describing shock-melting of Beryllium, a scaling technique for modeling slow ramp compression experiments using fast ramp MD simulations, and a technique for extracting plastic strain from MD simulations. All of these methods have been implemented in Sandia's LAMMPS MD code, ensuring their widespread availability to dynamic materials research at Sandia and elsewhere.

  7. Characteristics and control response of the TOPAZ II Reactor System Real-time Dynamic Simulator

    SciTech Connect (OSTI)

    Kwok, K.S.

    1993-11-12T23:59:59.000Z

    A dynamic simulator of the TOPAZ II reactor system has been developed for the Nuclear Electric Propulsion Space Test Program. The simulator combines first-principle modeling and empirical correlations in its algorithm to attain the modeling accuracy and computational through-put that are required for real-time execution. The overall execution time of the simulator for each time step is 15 ms when no data is written to the disk, and 18 ms when nine double precision data points are written to the disk once in every time step. The simulation program has been tested and it is able to handle a step decrease of $8 worth of reactivity. It also provides simulations of fuel, emitter, collector, stainless steel, and ZrH moderator failures. Presented in this paper are the models used in the calculations, a sample simulation session, and a discussion of the performance and limitations of the simulator. The simulator has been found to provide realistic real-time dynamic response of the TOPAZ II reactor system under both normal and casualty conditions.

  8. A 2-D Test Problem for CFD Modeling Heat Transfer in Spent Fuel Transfer Cask Neutron Shields

    SciTech Connect (OSTI)

    Zigh, Ghani; Solis, Jorge; Fort, James A.

    2011-01-14T23:59:59.000Z

    In the United States, commercial spent nuclear fuel is typically moved from spent fuel pools to outdoor dry storage pads within a transfer cask system that provides radiation shielding to protect personnel and the surrounding environment. The transfer casks are cylindrical steel enclosures with integral gamma and neutron radiation shields. Since the transfer cask system must be passively cooled, decay heat removal from spent nuclear fuel canister is limited by the rate of heat transfer through the cask components, and natural convection from the transfer cask surface. The primary mode of heat transfer within the transfer cask system is conduction, but some cask designs incorporate a liquid neutron shield tank surrounding the transfer cask structural shell. In these systems, accurate prediction of natural convection within the neutron shield tank is an important part of assessing the overall thermal performance of the transfer cask system. The large-scale geometry of the neutron shield tank, which is typically an annulus approximately 2 meters in diameter but only 5-10 cm in thickness, and the relatively small scale velocities (typically less than 5 cm/s) represent a wide range of spatial and temporal scales that contribute to making this a challenging problem for computational fluid dynamics (CFD) modeling. Relevant experimental data at these scales are not available in the literature, but some recent modeling studies offer insights into numerical issues and solutions; however, the geometries in these studies, and for the experimental data in the literature at smaller scales, all have large annular gaps that are not prototypic of the transfer cask neutron shield. This paper presents results for a simple 2-D problem that is an effective numerical analog for the neutron shield application. Because it is 2-D, solutions can be obtained relatively quickly allowing a comparison and assessment of sensitivity to model parameter changes. Turbulence models are considered as well as the tradeoff between steady state and transient solutions. Solutions are compared for two commercial CFD codes, FLUENT and STAR-CCM+. The results can be used to provide input to the CFD Best Practices for this application. Following study results for the 2-D test problem, a comparison of simulation results is provided for a high Rayleigh number experiment with large annular gap. Because the geometry of this validation is significantly different from the neutron shield, and due to the critical nature of this application, the argument is made for new experiments at representative scales

  9. Automatic Generation of Quadrilateral Multi-Block Topology for FEA/CFD Applications Samuel H. Huang, J. Shi

    E-Print Network [OSTI]

    Huang, Samuel H.

    . Huang, J. Shi Intelligent CAM Systems Laboratory Department of Mechanical, Industrial and Nuclear and Erlandur Steinthorsson Gas Turbine Fuel Systems Division Parker Hannifin Corporation 9200 Tyler Boulevard Finite Element Analysis (FEA) and Computational Fluid Dynamics (CFD) are used extensively in almost every

  10. Automatic Generation of Quadrilateral Multi-Block Topology for FEA/CFD Applications Samuel H. Huang1

    E-Print Network [OSTI]

    Huang, Samuel H.

    Department of Mechanical, Industrial and Nuclear Engineering, University of Cincinnati, Cincinnati, OH 45221 2 Hauenstein & Burmeister, Inc., 2629 30th Avenue South, Minneapolis, MN 55406 3 Gas Turbine Fuel) and Computational Fluid Dynamics (CFD) are used extensively in almost every industry imaginable, including aerospace

  11. Langevin dynamics simulations of biomolecules on graphics processors

    E-Print Network [OSTI]

    A. Zhmurov; R. I. Dima; Y. Kholodov; V. Barsegov

    2010-03-04T23:59:59.000Z

    Due to the very long timescales involved (us-s), theoretical modeling of fundamental biological processes including folding, misfolding, and mechanical unraveling of biomolecules, under physiologically relevant conditions, is challenging even for distributed computing systems. Graphics Processing Units (GPUs) are emerging as an alternative programming platform to the more traditional CPUs as they provide high raw computational power that can be utilized in a wide range of scientific applications. Using a coarse-grained Self Organized Polymer (SOP) model, we have developed and tested the GPU-based implementation of Langevin simulations for proteins (SOP-GPU program). Simultaneous calculation of forces for all particles is implemented using either the particle based or the interacting pair based parallelization, which leads to a ~30-fold acceleration compared to an optimized CPU version of the program. We assess the computational performance of an end-to-end application of the SOP-GPU program, where all steps of the algorithm are running on the GPU, by profiling the associated simulation time and memory usage for a number of small proteins, long protein fibers, and large-size protein assemblies. The SOP-GPU package can now be used in the theoretical exploration of the mechanical properties of large-size protein systems to generate the force-extension and force-indentation profiles under the experimental conditions of force application, and to relate the results of single-molecule experiments in vitro and in silico.

  12. Anomalous Scaling of Structure Functions and Dynamic Constraints on Turbulence Simulations

    E-Print Network [OSTI]

    Victor Yakhot; Katepalli R. Sreenivasan

    2005-06-20T23:59:59.000Z

    The connection between anomalous scaling of structure functions (intermittency) and numerical methods for turbulence simulations is discussed. It is argued that the computational work for direct numerical simulations (DNS) of fully developed turbulence increases as $Re^{4}$, and not as $Re^{3}$ expected from Kolmogorov's theory, where $Re$ is a large-scale Reynolds number. Various relations for the moments of acceleration and velocity derivatives are derived. An infinite set of exact constraints on dynamically consistent subgrid models for Large Eddy Simulations (LES) is derived from the Navier-Stokes equations, and some problems of principle associated with existing LES models are highlighted.

  13. CFD Solvers on Many-core Processors

    E-Print Network [OSTI]

    Brandvik, Tobias

    2008-11-11T23:59:59.000Z

    cores with 4 · 106 transistors each gives 10 times the performance as 1 big core 0 0.5 1 1.5 2 2.5 3 3.5 4 x 108Number of transistors P e r f o r m a n c e CFD Solvers on Many-core Processors – p.8/36 Everyone is going parallel Every major chip vendor... on Many-core Processors – p.22/36 Stencil operations Evaluate ?2u?x2 on a regular grid: DO K=2,NK-1 DO J=2,NJ-1 DO I=2,NI-1 D2UDX2(I,J,K) = (U(I+1,J,K) - 2.0*U(I,J,K) + & U(I-1,J,K))/(DX*DX) END DO END DO END DO CFD Solvers on Many-core Processors – p.23...

  14. Impact of Resolution on Simulation of Closed Mesoscale Cellular Convection Identified by Dynamically Guided Watershed Segmentation

    SciTech Connect (OSTI)

    Martini, Matus; Gustafson, William I.; Yang, Qing; Xiao, Heng

    2014-11-27T23:59:59.000Z

    Organized mesoscale cellular convection (MCC) is a common feature of marine stratocumulus that forms in response to a balance between mesoscale dynamics and smaller scale processes such as cloud radiative cooling and microphysics. We use the Weather Research and Forecasting model with chemistry (WRF-Chem) and fully coupled cloud-aerosol interactions to simulate marine low clouds during the VOCALS-REx campaign over the southeast Pacific. A suite of experiments with 3- and 9-km grid spacing indicates resolution-dependent behavior. The simulations with finer grid spacing have smaller liquid water paths and cloud fractions, while cloud tops are higher. The observed diurnal cycle is reasonably well simulated. To isolate organized MCC characteristics we develop a new automated method, which uses a variation of the watershed segmentation technique that combines the detection of cloud boundaries with a test for coincident vertical velocity characteristics. This ensures that the detected cloud fields are dynamically consistent for closed MCC, the most common MCC type over the VOCALS-REx region. We demonstrate that the 3-km simulation is able to reproduce the scaling between horizontal cell size and boundary layer height seen in satellite observations. However, the 9-km simulation is unable to resolve smaller circulations corresponding to shallower boundary layers, instead producing invariant MCC horizontal scale for all simulated boundary layers depths. The results imply that climate models with grid spacing of roughly 3 km or smaller may be needed to properly simulate the MCC structure in the marine stratocumulus regions.

  15. Exploring the Dynamic Costs of Process-aware Information Systems through Simulation

    E-Print Network [OSTI]

    Ulm, Universität

    Exploring the Dynamic Costs of Process-aware Information Systems through Simulation Bela Mutschler systems, case handling systems) is associated with high costs. Though cost evaluation has received utilizes si- mulation models for investigating costs related to PAIS engineering projects. We motivate

  16. Molecular Simulation of Multistate Peptide Dynamics: A Comparison Between Microsecond Timescale Sampling

    E-Print Network [OSTI]

    Sorin, Eric J.

    , Alberta T2N 1N4, Canada 2 Centre for Biomolecular Interdisciplinary Studies and Industrial ApplicationsMolecular Simulation of Multistate Peptide Dynamics: A Comparison Between Microsecond Timescale energy landscape and the kinetics of the equilibrium is high- lighted by principal component analysis

  17. Molecular Dynamics Simulation of Damage Cascade Formation in Ion Bombarded Solids

    E-Print Network [OSTI]

    Chen, Di

    2012-10-19T23:59:59.000Z

    .......................................................................................................... 10 CHAPTER III MOLECULAR DYNAMICS SIMULATION OF DEFECT……………... CREATION DUE TO INTERACTIONS OF DAMAGE CASCADE IN SELF ION…… IRRADIATED SI………….…….………........................................................................12 3... ....................................................................................... 14 CHAPTER IV USING CLUSTER ION BOMBARDMENT TO DETERMINE………… AMORPHIZATION MODE..…………………………………………...........................26 4.1 Introduction of Irradiated Amorphization ........................................................... 26 4...

  18. Molecular dynamics simulation of the plastic to triclinic phase transition in clusters of SF6

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    41 Molecular dynamics simulation of the plastic to triclinic phase transition in clusters of SF6 A agrégats n'a pas été entreprise. Abstract. 2014 Clusters of 512 SF6 molecules in their condensed phases of finite systems such as clusters [2]. Liquid sulphur hexafluoride, SF6, forms on cooling what is known

  19. Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion

    E-Print Network [OSTI]

    Goddard III, William A.

    Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion concept (BB), which we validate here for describing hydrogen combustion. The bond order, undercoordination determined the detailed sequence of reactions for hydrogen combustion with and without the BB. We validate

  20. Precomputed Wave Simulation for Real-Time Sound Propagation of Dynamic Sources in Complex Scenes

    E-Print Network [OSTI]

    North Carolina at Chapel Hill, University of

    Precomputed Wave Simulation for Real-Time Sound Propagation of Dynamic Sources in Complex Scenes of North Carolina at Chapel Hill Abstract We present a method for real-time sound propagation that captures all wave effects, including diffraction and reverberation, for multi- ple moving sources and a moving

  1. Molecular Surgery with Pulsed Electric Fields: Molecular Dynamics Simulations of Nanopore Formation and

    E-Print Network [OSTI]

    Southern California, University of

    Molecular Surgery with Pulsed Electric Fields: Molecular Dynamics Simulations of Nanopore Formation Family Department of Chemical Engineering and Materials Science, §Department of Electrical Engineering of water molecules spanning the membrane, decay within a few nanoseconds when the electric field is removed

  2. Molecular dynamics simulations of gold-catalyzed growth of silicon bulk crystals and nanowires

    E-Print Network [OSTI]

    Cai, Wei

    ARTICLES Molecular dynamics simulations of gold-catalyzed growth of silicon bulk crystals of the orientation, yield, and quality of the NWs. Much of the studies on the VLS growth mechanism have been focused. In this article, we present the first set of MD simu- lations of NW growth using this Au­Si potential model

  3. Cooling energy demand evaluation by means of regression models obtained from dynamic simulations

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Cooling energy demand evaluation by means of regression models obtained from dynamic simulations Ph, Université Lyon1, FRANCE ABSTRACT The forecast of the energy heating/cooling demand would be a good indicator between simple and complex methods of evaluating the cooling energy demand we have proposed to use energy

  4. Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina

    E-Print Network [OSTI]

    Southern California, University of

    Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid for preventing crystalliza- tion and giving chemical stability and durability to a glaze, for instance. Due been identified.4 A review of these crystal structures and their pre- cursors can be found in the work

  5. Dynamical chaos and critical behavior in Vlasov simulations of nuclear multifragmentation

    E-Print Network [OSTI]

    A. Atalmi; M. Baldo; G. F. Burgio; A. Rapisarda

    1996-02-26T23:59:59.000Z

    We discuss the presence of both dynamical chaos and signals of a second--order phase transition in numerical Vlasov simulations of nuclear multifragmentation. We find that chaoticity and criticality are strongly related and play a crucial role in the process of fragments formation. This connection is not limited to our model and seems a rather general feature.

  6. Non-Fourier heat conduction in a single-walled carbon nanotube: Classical molecular dynamics simulations

    E-Print Network [OSTI]

    Maruyama, Shigeo

    Non-Fourier heat conduction in a single-walled carbon nanotube: Classical molecular dynamics of the simulations exhibit non-Fourier heat conduction where the distinct amount of heat is transported in a wavelike called non-Fourier heat conduction equations in order to investigate the applicability

  7. Molecular Dynamics Simulation of Amyloid b Dimer Formation B. Urbanc,* L. Cruz,* F. Ding,*y

    E-Print Network [OSTI]

    Stanley, H. Eugene

    of amyloid plaques. Hence, finding the conformation of these oligo- meric forms of Ab may be important; Thompson, 2003). The most common view is that Ab(1­40) and Ab(1­ 42) in fibrils form parallel bMolecular Dynamics Simulation of Amyloid b Dimer Formation B. Urbanc,* L. Cruz,* F. Ding,*y D

  8. Non-adiabatic molecular dynamics simulation of ultrafast solar cell electron transfer

    E-Print Network [OSTI]

    confinement devices [1­5]. Solar cells of the Graetzel type [6,7] are based on dye sensitized nanocrystalline in solar cells, photocatalysis and photoelectrolysis. The electronic structure of the dye cell; Ultrafast electron transfer; Non-adiabatic molecular dynamics simulation; Dye sensitized titanium

  9. Large-scale molecular dynamics simulation of magnetic properties of amorphous iron under pressure

    E-Print Network [OSTI]

    ) Enhanced refrigerant capacity and magnetic entropy flattening using a two-amorphous FeZrB(Cu) compositeLarge-scale molecular dynamics simulation of magnetic properties of amorphous iron under pressure Appl. Phys. Lett. 99, 232501 (2011) Nonlinear motion of magnetic vortex under alternating

  10. The Value of Optimization in Dynamic Ride-Sharing: a Simulation Study in Metro Atlanta

    E-Print Network [OSTI]

    Erera, Alan

    of travelers per vehicle trip by effective usage of empty car seats by ride-sharing may of course enhance, and pollution. Moreover, ride-sharing allows users to share car-related expenses such as fuel costs. 1 #12;ByThe Value of Optimization in Dynamic Ride-Sharing: a Simulation Study in Metro Atlanta Niels Agatz

  11. Building Dynamic Models of Service Compositions With Simulation of Provision Resources

    E-Print Network [OSTI]

    Politécnica de Madrid, Universidad

    Building Dynamic Models of Service Compositions With Simulation of Provision Resources Dragan of service compositions depends both on the composition structure, and on planning and management of compu- tational resources necessary for provision. Resource constraints on the service provider side have impact

  12. A next-generation modeling capability assesses wind turbine array fluid dynamics and aeroelastic simulations

    E-Print Network [OSTI]

    A next-generation modeling capability assesses wind turbine array fluid dynamics and aeroelastic simulations Characterizing and optimizing overall performance of wind plants composed of large numbers at the National Renewable Energy Laboratory (NREL) are coupling physical models of the atmosphere and wind

  13. DYNAMIC SIMULATION OF MONO-TUBE CAVITY RECEIVERS FOR DIRECT STEAM GENERATION

    E-Print Network [OSTI]

    for intended deployment in large arrays of dishes, with steam directed to a central large steam turbine powerDYNAMIC SIMULATION OF MONO-TUBE CAVITY RECEIVERS FOR DIRECT STEAM GENERATION José Zapata 1 , John dish has been in operation since 2010 with a mono-tube steam cavity receiver, the SG4 system

  14. Electric field induced switching of poly,,ethylene glycol... terminated self-assembled monolayers: A parallel molecular dynamics simulation

    E-Print Network [OSTI]

    Southern California, University of

    : A parallel molecular dynamics simulation Satyavani Vemparala, Rajiv K. Kalia, Aiichiro Nakano, and Priya on the atomistic structure of PEG terminated SAMs using molecular dynamics simulations on parallel computersElectric field induced switching of poly,,ethylene glycol... terminated self-assembled monolayers

  15. Molecular dynamics simulations of coherent optical photon emission from shock waves in Evan J. Reed,1,2,

    E-Print Network [OSTI]

    Soljaèiæ, Marin

    Molecular dynamics simulations of coherent optical photon emission from shock waves in crystals, 013904 2006 . In this work, we present analysis and molecular dynamics simulations of shock waves subject to a shock wave or solitonlike propagating excitation E. J. Reed et al., Phys. Rev. Lett. 96

  16. Ultrafast reaction dynamics in cluster ions: Simulation of the transient photoelectron spectrum of I2 Arn photodissociation

    E-Print Network [OSTI]

    Faeder, Jim

    Hamiltonian model of electronic structure with nonadiabatic molecular dynamics simulations, we calculate of the electronic structure of a manifold of states strongly coupled to the many solvent degrees of freedomUltrafast reaction dynamics in cluster ions: Simulation of the transient photoelectron spectrum

  17. REVIEW OF EXPERIMENTAL CAPABILITIES AND HYDRODYNAMIC DATA FOR VALIDATION OF CFD-BASED PREDICTIONS FOR SLURRY BUBBLE COLUMN REACTORS

    SciTech Connect (OSTI)

    Donna Post Guillen; Daniel S. Wendt; Steven P. Antal; Michael Z. Podowski

    2007-11-01T23:59:59.000Z

    The purpose of this paper is to document the review of several open-literature sources of both experimental capabilities and published hydrodynamic data to aid in the validation of a Computational Fluid Dynamics (CFD) based model of a slurry bubble column (SBC). The review included searching the Web of Science, ISI Proceedings, and Inspec databases, internet searches as well as other open literature sources. The goal of this study was to identify available experimental facilities and relevant data. Integral (i.e., pertaining to the SBC system), as well as fundamental (i.e., separate effects are considered), data are included in the scope of this effort. The fundamental data is needed to validate the individual mechanistic models or closure laws used in a Computational Multiphase Fluid Dynamics (CMFD) simulation of a SBC. The fundamental data is generally focused on simple geometries (i.e., flow between parallel plates or cylindrical pipes) or custom-designed tests to focus on selected interfacial phenomena. Integral data covers the operation of a SBC as a system with coupled effects. This work highlights selected experimental capabilities and data for the purpose of SBC model validation, and is not meant to be an exhaustive summary.

  18. REVIEW OF EXPERIMENTAL CAPABILITIES AND HYDRODYNAMIC DATA FOR VALIDATION OF CFD BASED PREDICTIONS FOR SLURRY BUBBLE COLUMN REACTORS

    SciTech Connect (OSTI)

    Donna Post Guillen; Daniel S. Wendt

    2007-11-01T23:59:59.000Z

    The purpose of this paper is to document the review of several open-literature sources of both experimental capabilities and published hydrodynamic data to aid in the validation of a Computational Fluid Dynamics (CFD) based model of a slurry bubble column (SBC). The review included searching the Web of Science, ISI Proceedings, and Inspec databases, internet searches as well as other open literature sources. The goal of this study was to identify available experimental facilities and relevant data. Integral (i.e., pertaining to the SBC system), as well as fundamental (i.e., separate effects are considered), data are included in the scope of this effort. The fundamental data is needed to validate the individual mechanistic models or closure laws used in a Computational Multiphase Fluid Dynamics (CMFD) simulation of a SBC. The fundamental data is generally focused on simple geometries (i.e., flow between parallel plates or cylindrical pipes) or custom-designed tests to focus on selected interfacial phenomena. Integral data covers the operation of a SBC as a system with coupled effects. This work highlights selected experimental capabilities and data for the purpose of SBC model validation, and is not meant to be an exhaustive summary.

  19. The VENUS/NWChem Software Package. Tight Coupling Between Chemical Dynamics Simulations and Electronic Structure Theory

    SciTech Connect (OSTI)

    Lourderaj, Upakarasamy; Sun, Rui; De Jong, Wibe A.; Windus, Theresa L.; Hase, William L.

    2014-03-01T23:59:59.000Z

    The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling. The two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS and NWChem. VENUS is the code that propagates the direct dynamics trajectories and, therefore, is the program that drives the overall execution of VENUS/NWChem. VENUS has remained an essentially sequential code, which uses the highly parallel structure of NWChem. Subroutines of the interface which accomplish the data transmission and communication between the two computer programs are described. Recent examples of the use of VENUS/NWChem for direct dynamics simulations are summarized.

  20. Three-Dimensional Simulation of Forebay and Turbine Intakes Flows for the Bonneville Project

    SciTech Connect (OSTI)

    Rakowski, Cynthia L.; Richmond, Marshall C.; Serkowski, John A.; Ebner, Laurie L.

    2002-12-31T23:59:59.000Z

    Natural resource applications of computational fluid dynamics (CFD) models are becoming more frequent with the advances in computational power and the availability of commercial meshing software and verified CFD solver applications. The Bonneville Lock and Dam Project, constructed and operated by the U. S. Army Corps of Engineers, is the westernmost dam on the Columbia River, and is located about 40 miles upstream of Portland, Oregon. A set of 3D CFD models have been developed for the Bonneville Project forebay and turbine intakes; the CFD models provide a tool to predict the impact of proposed changes in operational rules both for the overall river flow patterns and near the turbine intakes. These models also offer rapid insight into the performance of proposed or existing hydraulic structures. The creation of a computational domain for Bonneville was complex and required the use of many software tools to integrate the diverse data sources that described the river and powerhouse geometry into a single computational domain. Once the computational mesh was created, flows were simulated by solving the Reynolds-averaged Navier-Stokes (RANS) equations together with a two-equation (k-epsilon) turbulence model. The model was validated using velocity data measured in reduced scale physical models and in the field.

  1. Extended Rayleigh model of bubble evolution with material strength compared to detailed dynamic simulations

    SciTech Connect (OSTI)

    Glinsky, M.E.; Amendt, P.A.; Bailey, D.S.; London, R.A.; Rubenchik, A.M. [Lawrence Livermore National Lab., CA (United States); Strauss, M. [Israel Atomic Energy Commission, Beersheba (Israel). Nuclear Research Center-Negev

    1997-03-04T23:59:59.000Z

    The validity of an extended Rayleigh model for laser generated bubbles in soft tissue is examined. This model includes surface tension, viscosity, a realistic water equation of state, material strength and failure, stress wave emission, and linear growth of interface instabilities. It is compared to dynamic simulations using LATIS, which include stress wave propagation, water equation of state, material strength and failure, and viscosity. The model and the simulations are compared using 1-D spherical geometry with bubble in center and a 2-D cylindrical geometry of a laser fiber in water with a bubble formed at the end of the fiber. The model executes over 300x faster on computer than the dynamic simulations.

  2. Accelerated molecular dynamics and equation-free methods for simulating diffusion in solids.

    SciTech Connect (OSTI)

    Deng, Jie; Zimmerman, Jonathan A.; Thompson, Aidan Patrick; Brown, William Michael (Oak Ridge National Laboratories, Oak Ridge, TN); Plimpton, Steven James; Zhou, Xiao Wang; Wagner, Gregory John; Erickson, Lindsay Crowl

    2011-09-01T23:59:59.000Z

    Many of the most important and hardest-to-solve problems related to the synthesis, performance, and aging of materials involve diffusion through the material or along surfaces and interfaces. These diffusion processes are driven by motions at the atomic scale, but traditional atomistic simulation methods such as molecular dynamics are limited to very short timescales on the order of the atomic vibration period (less than a picosecond), while macroscale diffusion takes place over timescales many orders of magnitude larger. We have completed an LDRD project with the goal of developing and implementing new simulation tools to overcome this timescale problem. In particular, we have focused on two main classes of methods: accelerated molecular dynamics methods that seek to extend the timescale attainable in atomistic simulations, and so-called 'equation-free' methods that combine a fine scale atomistic description of a system with a slower, coarse scale description in order to project the system forward over long times.

  3. CFD Combustion Modeling with Conditional Moment Closure using...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Combustion Modeling with Conditional Moment Closure using Tabulated Chemistry CFD Combustion Modeling with Conditional Moment Closure using Tabulated Chemistry A method is...

  4. A parallel algorithm for transient solid dynamics simulations with contact detection

    SciTech Connect (OSTI)

    Attaway, S.; Hendrickson, B.; Plimpton, S.; Gardner, D.; Vaughan, C.; Heinstein, M.; Peery, J.

    1996-06-01T23:59:59.000Z

    Solid dynamics simulations with Lagrangian finite elements are used to model a wide variety of problems, such as the calculation of impact damage to shipping containers for nuclear waste and the analysis of vehicular crashes. Using parallel computers for these simulations has been hindered by the difficulty of searching efficiently for material surface contacts in parallel. A new parallel algorithm for calculation of arbitrary material contacts in finite element simulations has been developed and implemented in the PRONTO3D transient solid dynamics code. This paper will explore some of the issues involved in developing efficient, portable, parallel finite element models for nonlinear transient solid dynamics simulations. The contact-detection problem poses interesting challenges for efficient implementation of a solid dynamics simulation on a parallel computer. The finite element mesh is typically partitioned so that each processor owns a localized region of the finite element mesh. This mesh partitioning is optimal for the finite element portion of the calculation since each processor must communicate only with the few connected neighboring processors that share boundaries with the decomposed mesh. However, contacts can occur between surfaces that may be owned by any two arbitrary processors. Hence, a global search across all processors is required at every time step to search for these contacts. Load-imbalance can become a problem since the finite element decomposition divides the volumetric mesh evenly across processors but typically leaves the surface elements unevenly distributed. In practice, these complications have been limiting factors in the performance and scalability of transient solid dynamics on massively parallel computers. In this paper the authors present a new parallel algorithm for contact detection that overcomes many of these limitations.

  5. Development of a dynamic simulator for a natural gas combined cycle (NGCC) power plant with post-combustion carbon capture

    SciTech Connect (OSTI)

    Liese, E.; Zitney, S.

    2012-01-01T23:59:59.000Z

    The AVESTAR Center located at the U.S. Department of Energy’s National Energy Technology Laboratory and West Virginia University is a world-class research and training environment dedicated to using dynamic process simulation as a tool for advancing the safe, efficient and reliable operation of clean energy plants with CO{sub 2} capture. The AVESTAR Center was launched with a high-fidelity dynamic simulator for an Integrated Gasification Combined Cycle (IGCC) power plant with pre-combustion carbon capture. The IGCC dynamic simulator offers full-scope Operator Training Simulator (OTS) Human Machine Interface (HMI) graphics for realistic, real-time control room operation and is integrated with a 3D virtual Immersive Training Simulator (ITS), thus allowing joint control room and field operator training. The IGCC OTS/ITS solution combines a “gasification with CO{sub 2} capture” process simulator with a “combined cycle” power simulator into a single high-performance dynamic simulation framework. This presentation will describe progress on the development of a natural gas combined cycle (NGCC) dynamic simulator based on the syngas-fired combined cycle portion of AVESTAR’s IGCC dynamic simulator. The 574 MW gross NGCC power plant design consisting of two advanced F-class gas turbines, two heat recovery steam generators (HRSGs), and a steam turbine in a multi-shaft 2x2x1 configuration will be reviewed. Plans for integrating a post-combustion carbon capture system will also be discussed.

  6. Long-time protein folding dynamics from short-time molecular dynamics simulations

    E-Print Network [OSTI]

    Chodera, J D; Swope, W C; Pitera, J W; Dill, Ken A

    2006-01-01T23:59:59.000Z

    On the simulation of protein folding by short time scaleand W. A. Eaton, The protein folding “speed limit,” Curr.and T. Head-Gordon, Protein folding by distributed computing

  7. Molecular Dynamics Simulations of CO2 Formation in Interstellar Ices

    E-Print Network [OSTI]

    Arasa, Carina; van Dishoeck, Ewine F; Kroes, Geert-Jan

    2013-01-01T23:59:59.000Z

    CO2 ice is one of the most abundant components in ice-coated interstellar ices besides H2O and CO, but the most favorable path to CO2 ice is still unclear. Molecular dynamics calculations on the ultraviolet photodissociation of different kinds of CO-H2O ice systems have been performed at 10 K in order to demonstrate that the reaction between CO and an OH molecule resulting from H2O photodissociation through the first excited state is a possible route to form CO2 ice. However, our calculations, which take into account different ice surface models, suggest that there is another product with a higher formation probability ((3.00+-0.07)x10-2), which is the HOCO complex, whereas the formation of CO2 has a probability of only (3.6+-0.7)x10-4. The initial location of the CO is key to obtain reaction and form CO2: the CO needs to be located deep into the ice. The HOCO complex becomes trapped in the cold ice surface in the trans-HOCO minimum because it quickly loses its internal energy to the surrounding ice, preventi...

  8. Open systems dynamics: Simulating master equations in the computer

    E-Print Network [OSTI]

    Carlos Navarrete-Benlloch

    2015-04-21T23:59:59.000Z

    Master equations are probably the most fundamental equations for anyone working in quantum optics in the presence of dissipation. In this context it is then incredibly useful to have efficient ways of coding and simulating such equations in the computer, and in this notes I try to introduce in a comprehensive way how do I do so, focusing on Matlab, but making it general enough so that it can be directly translated to any other language or software of choice. I inherited most of my methods from Juan Jos\\'{e} Garc\\'{\\i}a-Ripoll (whose numerical abilities I cannot praise enough), changing them here and there to accommodate them to the way my (fairly limited) numerical brain works, and to connect them as much as possible to how I understand the theory behind them. At present, the notes focus on how to code master equations and find their steady state, but I hope soon I will be able to update them with time evolution methods, including how to deal with time-dependent master equations. During the last 4 years I've tested these methods in various different contexts, including circuit quantum electrodynamics, the laser problem, optical parametric oscillators, and optomechanical systems. Comments and (constructive) criticism are greatly welcome, and will be properly credited and acknowledged.

  9. Open systems dynamics: Simulating master equations in the computer

    E-Print Network [OSTI]

    Carlos Navarrete-Benlloch

    2015-04-22T23:59:59.000Z

    Master equations are probably the most fundamental equations for anyone working in quantum optics in the presence of dissipation. In this context it is then incredibly useful to have efficient ways of coding and simulating such equations in the computer, and in this notes I try to introduce in a comprehensive way how do I do so, focusing on Matlab, but making it general enough so that it can be directly translated to any other language or software of choice. I inherited most of my methods from Juan Jos\\'e Garc\\'ia-Ripoll (whose numerical abilities I cannot praise enough), changing them here and there to accommodate them to the way my (fairly limited) numerical brain works, and to connect them as much as possible to how I understand the theory behind them. At present, the notes focus on how to code master equations and find their steady state, but I hope soon I will be able to update them with time evolution methods, including how to deal with time-dependent master equations. During the last 4 years I've tested these methods in various different contexts, including circuit quantum electrodynamics, the laser problem, optical parametric oscillators, and optomechanical systems. Comments and (constructive) criticism are greatly welcome, and will be properly credited and acknowledged.

  10. Particle dynamics in two-dimensional random energy landscapes - experiments and simulations

    E-Print Network [OSTI]

    Florian Evers; Christoph Zunke; Richard D. L. Hanes; Joerg Bewerunge; Imad Ladadwa; Andreas Heuer; Stefan U. Egelhaaf

    2013-06-13T23:59:59.000Z

    The dynamics of individual colloidal particles in random potential energy landscapes were investigated experimentally and by Monte Carlo simulations. The value of the potential at each point in the two-dimensional energy landscape follows a Gaussian distribution. The width of the distribution, and hence the degree of roughness of the energy landscape, was varied and its effect on the particle dynamics studied. This situation represents an example of Brownian dynamics in the presence of disorder. In the experiments, the energy landscapes were generated optically using a holographic set-up with a spatial light modulator, and the particle trajectories were followed by video microscopy. The dynamics are characterized using, e.g., the time-dependent diffusion coefficient, the mean squared displacement, the van Hove function and the non-Gaussian parameter. In both, experiments and simulations, the dynamics are initially diffusive, show an extended sub-diffusive regime at intermediate times before diffusive motion is recovered at very long times. The dependence of the long-time diffusion coefficient on the width of the Gaussian distribution agrees with theoretical predictions. Compared to the dynamics in a one-dimensional potential energy landscape, the localization at intermediate times is weaker and the diffusive regime at long times reached earlier, which is due to the possibility to avoid local maxima in two-dimensional energy landscapes.

  11. Computational Particle Dynamic Simulations on Multicore Processors (CPDMu) Final Report â?? Phase I

    SciTech Connect (OSTI)

    Mark S. Schmalz

    2011-07-24T23:59:59.000Z

    Statement of Problem - Department of Energy has many legacy codes for simulation of computational particle dynamics and computational fluid dynamics applications that are designed to run on sequential processors and are not easily parallelized. Emerging high-performance computing architectures employ massively parallel multicore architectures (e.g., graphics processing units) to increase throughput. Parallelization of legacy simulation codes is a high priority, to achieve compatibility, efficiency, accuracy, and extensibility. General Statement of Solution - A legacy simulation application designed for implementation on mainly-sequential processors has been represented as a graph G. Mathematical transformations, applied to G, produce a graph representation {und G} for a high-performance architecture. Key computational and data movement kernels of the application were analyzed/optimized for parallel execution using the mapping G {yields} {und G}, which can be performed semi-automatically. This approach is widely applicable to many types of high-performance computing systems, such as graphics processing units or clusters comprised of nodes that contain one or more such units. Phase I Accomplishments - Phase I research decomposed/profiled computational particle dynamics simulation code for rocket fuel combustion into low and high computational cost regions (respectively, mainly sequential and mainly parallel kernels), with analysis of space and time complexity. Using the research team's expertise in algorithm-to-architecture mappings, the high-cost kernels were transformed, parallelized, and implemented on Nvidia Fermi GPUs. Measured speedups (GPU with respect to single-core CPU) were approximately 20-32X for realistic model parameters, without final optimization. Error analysis showed no loss of computational accuracy. Commercial Applications and Other Benefits - The proposed research will constitute a breakthrough in solution of problems related to efficient parallel computation of particle and fluid dynamics simulations. These problems occur throughout DOE, military and commercial sectors: the potential payoff is high. We plan to license or sell the solution to contractors for military and domestic applications such as disaster simulation (aerodynamic and hydrodynamic), Government agencies (hydrological and environmental simulations), and medical applications (e.g., in tomographic image reconstruction). Keywords - High-performance Computing, Graphic Processing Unit, Fluid/Particle Simulation. Summary for Members of Congress - Department of Energy has many simulation codes that must compute faster, to be effective. The Phase I research parallelized particle/fluid simulations for rocket combustion, for high-performance computing systems.

  12. Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo

    E-Print Network [OSTI]

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

    2015-04-21T23:59:59.000Z

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

  13. Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo

    E-Print Network [OSTI]

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

    2014-12-09T23:59:59.000Z

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

  14. CFD evaluation of pipeline gas stratification at low fluid flow due to temperature effects

    E-Print Network [OSTI]

    Brar, Pardeep Singh

    2005-02-17T23:59:59.000Z

    *A*?T On simplifying the above equation, applying forward difference and integrating both sides from west (W) to east (E), we get the following form of equation: ()() 2*( )* WW P WEE E P P EW kA T TkA T T rh T T x xx ? ?? ? ?? ? =?? 18 This is the general equation... and how much it differs from the CFD Analysis results. 41 0 2040608010 Z/D -1 0 1 2 P e rcen t D i fferen c e Single Elbow Upstream Simulated USM Compared To CFD Results, ?T Constant 5.5 o K (10 o F), 0.15 m/s (0.5 ft/s) 13.8 o K (25 o F), 0.15 m/s (0...

  15. The dynamic information architecture system : an advanced simulation framework for military and civilian applications.

    SciTech Connect (OSTI)

    Campbell, A. P.; Hummel, J. R.

    1998-01-08T23:59:59.000Z

    DIAS, the Dynamic Information Architecture System, is an object-oriented simulation system that was designed to provide an integrating framework in which new or legacy software applications can operate in a context-driven frame of reference. DIAS provides a flexible and extensible mechanism to allow disparate, and mixed language, software applications to interoperate. DIAS captures the dynamic interplay between different processes or phenomena in the same frame of reference. Finally, DIAS accommodates a broad range of analysis contexts, with widely varying spatial and temporal resolutions and fidelity.

  16. The computer BESK and an early attempt to simulate galactic dynamics

    E-Print Network [OSTI]

    Lindblad, Per Olof

    2015-01-01T23:59:59.000Z

    The first N-body simulation of interacting galaxies, even producing spiral arms, was performed by Erik Holmberg in Lund (1941), not with a numerical computer, but by his arrangement of movable light-bulbs and photocells to measure the luminosity at each bulb and thereby estimate the gravitational force. A decade later, and with the arrival of the first programable computers, computations of galactic dynamics were performed, which were later transferred into a N-body simulation movie. I present here the background details for this work with a description of the important elements to note in the movie which may be retrieved at http://ttt.astro.su.se/~po .

  17. Water harvesting using a conducting polymer: A study by molecular dynamics simulation

    SciTech Connect (OSTI)

    Ostwal, Mayur M.; Sahimi, Muhammad; Tsotsis, Theodore T. [Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-1211 (United States)

    2009-06-15T23:59:59.000Z

    The results of extensive molecular simulations of adsorption and diffusion of water vapor in polyaniline, made conducting by doping it with HCl or HBr over a broad range of temperatures, are reported. The atomistic model of the polymers was generated using energy minimization, equilibrium molecular dynamics simulations, and two different force fields. The computed sorption isotherms are in excellent agreement with the experimental data. The computed activation energies for the diffusion of water molecules in the polymers also compare well with what has been reported in the literature. The results demonstrate the potential of conducting polyaniline for water harvesting from air.

  18. Probabilistic quantum phase-space simulation of Bell violations and their dynamical evolution

    E-Print Network [OSTI]

    Laura Rosales-Zárate; Bogdan Opanchuk; Peter D. Drummond; Margaret D. Reid

    2014-07-09T23:59:59.000Z

    Quantum simulations of Bell inequality violations are numerically obtained using probabilistic phase space methods, namely the positive P-representation. In this approach the moments of quantum observables are evaluated as moments of variables that have values outside the normal eigenvalue range. There is thus a parallel with quantum weak measurements and weak values. Nevertheless, the representation is exactly equivalent to quantum mechanics. A number of states violating Bell inequalities are sampled, demonstrating that these quantum paradoxes can be treated with probabilistic methods. We treat quantum dynamics by simulating the time evolution of the Bell state formed via parametric down-conversion, and discuss multi-mode generalizations.

  19. 3457, Page, 1 Coupled CFD/Building Envelope Model

    E-Print Network [OSTI]

    Gugercin, Serkan

    ) for the building thermal network. The final form of the state-space building envelope system is: x(t) = A x(t) + Bw3457, Page, 1 Coupled CFD/Building Envelope Model for the Purdue Living Lab Donghun KIM (kim1077 features. In the present case we develop a procedure for coupling a building envelope model to a CFD

  20. A framework for simulating and estimating the state and functional topology of complex dynamic geometric networks

    E-Print Network [OSTI]

    Marius Buibas; Gabriel A. Silva

    2010-06-22T23:59:59.000Z

    We present a framework for simulating signal propagation in geometric networks (i.e. networks that can be mapped to geometric graphs in some space) and for developing algorithms that estimate (i.e. map) the state and functional topology of complex dynamic geometric net- works. Within the framework we define the key features typically present in such networks and of particular relevance to biological cellular neural networks: Dynamics, signaling, observation, and control. The framework is particularly well-suited for estimating functional connectivity in cellular neural networks from experimentally observable data, and has been implemented using graphics processing unit (GPU) high performance computing. Computationally, the framework can simulate cellular network signaling close to or faster than real time. We further propose a standard test set of networks to measure performance and compare different mapping algorithms.

  1. Dynamical consequences of a constraint on the Langevin thermostat in molecular cluster simulation

    SciTech Connect (OSTI)

    Stinson, Jake L.; Kathmann, Shawn M.; Ford, Ian J.

    2014-11-17T23:59:59.000Z

    We investigate some unusual behaviour observed while performing molecular dynamics simulations with the DL_POLY_4.03 code. Under the standard Langevin thermostat, atoms appear to be thermalised to different temperatures, depending on their mass and on the total number of particles in the system. We find that an imposed constraint whereby no thermal noise acts on the centre of mass of the system is the cause of the unexpected behaviour. This is demonstrated by solving the stochastic dynamics for the constrained thermostat and comparing the results with simulation data. The effect of the constraint can be considerable for small systems with disparate masses. By removing the constraint the Langevin thermostat may be restored to its intended behaviour and this has been implemented as an option in DL_POLY_4.05. SMK was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

  2. Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method

    SciTech Connect (OSTI)

    Nakata, Hiroya [Tokyo Institute of Technology; Schmidt, Michael W [Ames Laboratory; Fedorov, Dmitri G [National Institute of Advanced Industrial Science and Technology (AIST); Kitaura, Kazuo [Kobe University; Nakamura, Shinichiro [Nakamura Lab; Gordon, Mark S [Ames Laboratory

    2014-10-16T23:59:59.000Z

    The fully analytic energy gradient has been developed and implemented for the restricted open-shell Hartree–Fock (ROHF) method based on the fragment molecular orbital (FMO) theory for systems that have multiple open-shell molecules. The accuracy of the analytic ROHF energy gradient is compared with the corresponding numerical gradient, illustrating the accuracy of the analytic gradient. The ROHF analytic gradient is used to perform molecular dynamics simulations of an unusual open-shell system, liquid oxygen, and mixtures of oxygen and nitrogen. These molecular dynamics simulations provide some insight about how triplet oxygen molecules interact with each other. Timings reveal that the method can calculate the energy gradient for a system containing 4000 atoms in only 6 h. Therefore, it is concluded that the FMO-ROHF method will be useful for investigating systems with multiple open shells.

  3. Simulation of aerosol dynamics: A comparative review of algorithms used in air quality models

    SciTech Connect (OSTI)

    Zhang, Y.; Seigneur, C.; Seinfeld, J.H.; Jacobson, M.Z.; Binkowski, F.S.

    1999-01-01T23:59:59.000Z

    A comparative review of algorithms currently used in air quality models to simulate aerosol dynamics is presented. This review addresses coagulation, condensational growth, nucleation, and gas/particle mass transfer. Two major approaches are used in air quality models to represent the particle size distribution: (1) the sectional approach in which the size distribution is discretized into sections and particle properties are assumed to be constant over particle size sections and (2) the modal approach in which the size distribution is approximated by several modes and particle properties are assumed to be uniform in each mode. The results of this study provide useful information to select algorithms to simulate aerosol dynamics in air quality models and to improve the accuracy of existing algorithms.

  4. Supplemental Simulation Case Studies of Dynamic Evaporator Modeling Paradigms with Variable Fluid Phases 

    E-Print Network [OSTI]

    Rodriguez, E.; Rasmussen, B.

    2015-01-01T23:59:59.000Z

    1Supplemental Simulation Case Studies of Dynamic Evaporator Modeling Paradigms with Variable Fluid Phases Erik Rodriguez1, Bryan Rasmussen2 The purpose of this document is to present a multitude of case studies comparing evaporator modeling... which uses two-phase region density to trigger mass conservative switching. Nine case studies are performed through a combination of three different refrigerants, three different physical system parameters, and three different operating conditions...

  5. Hard discs under steady shear: comparison of Brownian dynamics simulations and mode coupling theory

    E-Print Network [OSTI]

    O. Henrich; F. Weysser; M. E. Cates; M. Fuchs

    2010-01-19T23:59:59.000Z

    Brownian dynamics simulations of bidisperse hard discs moving in two dimensions in a given steady and homogeneous shear flow are presented close to and above the glasstransition density. The stationary structure functions and stresses of shear-melted glass are compared quantitatively to parameter-free numerical calculations of monodisperse hard discs using mode coupling theory within the integration through transients framework. Theory qualitatively explains the properties of the yielding glass but quantitatively overestimatesthe shear-driven stresses and structural anisotropies.

  6. Fast dynamics of an eel-like robot, comparisons with Navier-Stokes simulations

    E-Print Network [OSTI]

    Boyer, Edmond

    the head to the caudal 1 F. Boyer : EMN, IRCCyN, La Chantrerie 4, rue Alfred Kastler B.P. 20722 - 44307Fast dynamics of an eel-like robot, comparisons with Navier-Stokes simulations Frederic Boyer1 Nantes Cedex 3 France. Tel. : +00 33 2 51 85 83 08, Fax : +00 33 2 51 85 83 02, E-mail : frederic.boyer

  7. A Gaussian process-based approach for handling uncertainty in vehicle dynamics simulation.

    SciTech Connect (OSTI)

    Schmitt, K.; Madsen, J.; Anitescu, M.; Negrut, D.; Mathematics and Computer Science; Univ. of Wisconsin at Madison

    2009-01-01T23:59:59.000Z

    Advances in vehicle modeling and simulation in recent years have led to designs that are safer, easier to handle, and less sensitive to external factors. Yet, the potential of simulation is adversely impacted by its limited ability to predict vehicle dynamics in the presence of uncertainty. A commonly occurring source of uncertainty in vehicle dynamics is the road-tire friction interaction, typically represented through a spatially distributed stochastic friction coefficient. The importance of its variation becomes apparent on roads with ice patches, where if the stochastic attributes of the friction coefficient are correctly factored into real time dynamics simulation, robust control strategies could be designed to improve transportation safety. This work concentrates on correctly accounting in the nonlinear dynamics of a car model for the inherent uncertainty in friction coefficient distribution at the road/tire interface. The outcome of this effort is the ability to quantify the effect of input uncertainty on a vehicle's trajectory and the associated escalation of risk in driving. By using a space-dependent Gaussian process, the statistical representation of the friction coefficient allows for consistent space dependence of randomness. The approach proposed allows for the incorporation of noise in the observed data and a nonzero mean for inhomogeneous distribution of the friction coefficient. Based on the statistical model considered, consistent friction coefficient sample distributions are generated over large spatial domains of interest. These samples are subsequently used to compute and characterize the statistics associated with the dynamics of a nonlinear vehicle model. The information concerning the state of the road and thus the friction coefficient is assumed available (measured) at a limited number of points by some sensing device that has a relatively homogeneous noise field (satellite picture or ground sensors, for instance). The methodology proposed can be modified to incorporate information that is sensed by each individual car as it advances along its trajectory.

  8. Towards the Integration of APECS and VE-Suite for Virtual Power Plant Co-Simulation

    SciTech Connect (OSTI)

    Zitney, S.E.; McCorkle, D. (Iowa State University, Ames, IA); Yang, C. (Reaction Engineering International, Salt Lake City, UT); Jordan, T.; Swensen, D. (Reaction Engineering International, Salt Lake City, UT); Bryden, M. (Iowa State University, Ames, IA)

    2007-05-01T23:59:59.000Z

    Process modeling and simulation tools are widely used for the design and operation of advanced power generation systems. These tools enable engineers to solve the critical process systems engineering problems that arise throughout the lifecycle of a power plant, such as designing a new process, troubleshooting a process unit or optimizing operations of the full process. To analyze the impact of complex thermal and fluid flow phenomena on overall power plant performance, the Department of Energy’s (DOE) National Energy Technology Laboratory (NETL) has developed the Advanced Process Engineering Co-Simulator (APECS). The APECS system is an integrated software suite that combines process simulation (e.g., Aspen Plus) and high-fidelity equipment simulations such as those based on computational fluid dynamics (CFD), together with advanced analysis capabilities including case studies, sensitivity analysis, stochastic simulation for risk/uncertainty analysis, and multi-objective optimization. In this paper we discuss the initial phases of the integration of the APECS system with the immersive and interactive virtual engineering software, VE-Suite, developed at Iowa State University and Ames Laboratory. VE-Suite uses the ActiveX (OLE Automation) controls in the Aspen Plus process simulator wrapped by the CASI library developed by Reaction Engineering International to run process/CFD co-simulations and query for results. This integration represents a necessary step in the development of virtual power plant co-simulations that will ultimately reduce the time, cost, and technical risk of developing advanced power generation systems.

  9. Using Simulations and kinetic network models to reveal the dynamics and functions of Riboswitches

    E-Print Network [OSTI]

    Jong-Chin Lin; Jeseong Yoon; Changbong Hyeon; D. Thirumalai

    2014-10-02T23:59:59.000Z

    Riboswitches, RNA elements found in the untranslated region, regulate gene expression by binding to target metaboloites with exquisite specificity. Binding of metabolites to the conserved aptamer domain allosterically alters the conformation in the downstream expression platform. The fate of gene expression is determined by the changes in the downstream RNA sequence. As the metabolite-dependent cotranscriptional folding and unfolding dynamics of riboswitches is the key determinant of gene expression, it is important to investigate both the thermodynamics and kinetics of riboswitches both in the presence and absence of metabolite. Single molecule force experiments that decipher the free energy landscape of riboswitches from their mechanical responses, theoretical and computational studies have recently shed light on the distinct mechanism of folding dynamics in different classes of riboswitches. Here we first discuss the dynamics of water around riboswitch, highlighting that water dynamics can enhance the fluctuation of nucleic acid structure. To go beyond native state fluctuations we used the Self-Organized Polymer (SOP) model to predict the dynamics of add adenine riboswitch under mechanical forces. In addition to quantitatively predicting the folding landscape of add-riboswitch our simulations also explain the difference in the dynamics between pbuE adenine- and add adenine-riboswitches. In order to probe the function {\\it in vivo} we use the folding landscape to propose a system level kinetic network model to quantitatively predict how gene expression is regulated for riboswitches that are under kinetic control.

  10. Development of a Prototype Lattice Boltzmann Code for CFD of Fusion Systems.

    SciTech Connect (OSTI)

    Pattison, Martin J; Premnath, Kannan N; Banerjee, Sanjoy; Dwivedi, Vinay

    2007-02-26T23:59:59.000Z

    Designs of proposed fusion reactors, such as the ITER project, typically involve the use of liquid metals as coolants in components such as heat exchangers, which are generally subjected to strong magnetic fields. These fields induce electric currents in the fluids, resulting in magnetohydrodynamic (MHD) forces which have important effects on the flow. The objective of this SBIR project was to develop computational techniques based on recently developed lattice Boltzmann techniques for the simulation of these MHD flows and implement them in a computational fluid dynamics (CFD) code for the study of fluid flow systems encountered in fusion engineering. The code developed during this project, solves the lattice Boltzmann equation, which is a kinetic equation whose behaviour represents fluid motion. This is in contrast to most CFD codes which are based on finite difference/finite volume based solvers. The lattice Boltzmann method (LBM) is a relatively new approach which has a number of advantages compared with more conventional methods such as the SIMPLE or projection method algorithms that involve direct solution of the Navier-Stokes equations. These are that the LBM is very well suited to parallel processing, with almost linear scaling even for very large numbers of processors. Unlike other methods, the LBM does not require solution of a Poisson pressure equation leading to a relatively fast execution time. A particularly attractive property of the LBM is that it can handle flows in complex geometries very easily. It can use simple rectangular grids throughout the computational domain -- generation of a body-fitted grid is not required. A recent advance in the LBM is the introduction of the multiple relaxation time (MRT) model; the implementation of this model greatly enhanced the numerical stability when used in lieu of the single relaxation time model, with only a small increase in computer time. Parallel processing was implemented using MPI and demonstrated the ability of the LBM to scale almost linearly. The equation for magnetic induction was also solved using a lattice Boltzmann method. This approach has the advantage that it fits in well to the framework used for the hydrodynamic equations, but more importantly that it preserves the ability of the code to run efficiently on parallel architectures. Since the LBM is a relatively recent model, a number of new developments were needed to solve the magnetic induction equation for practical problems. Existing methods were only suitable for cases where the fluid viscosity and the magnetic resistivity are of the same order, and a preconditioning method was used to allow the simulation of liquid metals, where these properties differ by several orders of magnitude. An extension of this method to the hydrodynamic equations allowed faster convergence to steady state. A new method of imposing boundary conditions using an extrapolation technique was derived, enabling the magnetic field at a boundary to be specified. Also, a technique by which the grid can be stretched was formulated to resolve thin layers at high imposed magnetic fields, allowing flows with Hartmann numbers of several thousand to be quickly and efficiently simulated. In addition, a module has been developed to calculate the temperature field and heat transfer. This uses a total variation diminishing scheme to solve the equations and is again very amenable to parallelisation. Although, the module was developed with thermal modelling in mind, it can also be applied to passive scalar transport. The code is fully three dimensional and has been applied to a wide variety of cases, including both laminar and turbulent flows. Validations against a series of canonical problems involving both MHD effects and turbulence have clearly demonstrated the ability of the LBM to properly model these types of flow. As well as applications to fusion engineering, the resulting code is flexible enough to be applied to a wide range of other flows, in particular those requiring parallel computations with many processors. For example, at

  11. Computer simulation study of surface wave dynamics at the crystal--melt interface

    E-Print Network [OSTI]

    Jorge Benet; Luis G. MacDowell; Eduardo Sanz

    2014-10-01T23:59:59.000Z

    We study, by means of computer simulations, the crystal-melt interface of three different systems: hard-spheres, Lennard Jones and the TIP4P/2005 water model. In particular, we focus on the dynamics of surface waves. We observe that the processes involved in the relaxation of surface waves are characterized by distinct time scales: a slow one related to the continuous recrystallization and melting, that is governed by capillary forces; and a fast one which we suggest to be due to a combination of processes that quickly cause small perturbations to the shape of the interface (like e. g. Rayleigh waves, subdiffusion, or attachment/detachment of particles to/from the crystal). The relaxation of surface waves becomes dominated by the slow process as the wavelength increases. Moreover, we see that the slow relaxation is not influenced by the details of the microscopic dynamics. In a time scale characteristic for the diffusion of the liquid phase, the relaxation dynamics of the crystal-melt interface of water is around one order of magnitude slower than that of Lennard Jones or hard spheres, which we ascribe to the presence of orientational degrees of freedom in the water molecule. Finally, we estimate the rate of crystal growth from our analysis of the capillary wave dynamics and compare it with previous simulation studies and with experiments for the case of water.

  12. Simulating Collisions for Hydrokinetic Turbines

    SciTech Connect (OSTI)

    Richmond, Marshall C.; Romero Gomez, Pedro DJ; Rakowski, Cynthia L.

    2013-10-01T23:59:59.000Z

    Evaluations of blade-strike on an axial-flow Marine Hydrokinetic turbine were conducted using a conventional methodology as well as an alternative modeling approach proposed in the present document. The proposed methodology integrates the following components into a Computa- tional Fluid Dynamics (CFD) model: (i) advanced eddy-resolving flow simulations, (ii) ambient turbulence based on field data, (iii) moving turbine blades in highly transient flows, and (iv) Lagrangian particles to mimic the potential fish pathways. The sensitivity of blade-strike prob- ability to the following conditions was also evaluated: (i) to the turbulent environment, (ii) to fish size and (iii) to mean stream flow velocity. The proposed methodology provided fraction of collisions and offered the capability of analyzing the causal relationships between the flow envi- ronment and resulting strikes on rotating blades. Overall, the conventional methodology largely overestimates the probability of strike, and lacks the ability to produce potential fish and aquatic biota trajectories as they interact with the rotating turbine. By using a set of experimental corre- lations of exposure-response of living fish colliding on moving blades, the occurrence, frequency and intensity of the particle collisions was next used to calculate the survival rate of fish crossing the MHK turbine. This step indicated survival rates always greater than 98%. Although the proposed CFD framework is computationally more expensive, it provides the advantage of evaluating multiple mechanisms of stress and injury of hydrokinetic turbine devices on fish.

  13. The viscosity radius in dilute polymer solutions: Universal behaviour from DNA rheology and Brownian dynamics simulations

    E-Print Network [OSTI]

    Sharadwata Pan; D. Ahirwal; Duc At Nguyen; T. Sridhar; P. Sunthar; J. Ravi Prakash

    2014-10-14T23:59:59.000Z

    The swelling of the viscosity radius, $\\alpha_\\eta$, and the universal viscosity ratio, $U_{\\eta R}$, have been determined experimentally for linear DNA molecules in dilute solutions with excess salt, and numerically by Brownian dynamics simulations, as a function of the solvent quality. In the latter instance, asymptotic parameter free predictions have been obtained by extrapolating simulation data for finite chains to the long chain limit. Experiments and simulations show a universal crossover for $\\alpha_\\eta$ and $U_{\\eta R}$ from $\\theta$ to good solvents in line with earlier observations on synthetic polymer-solvent systems. The significant difference between the swelling of the dynamic viscosity radius from the observed swelling of the static radius of gyration, is shown to arise from the presence of hydrodynamic interactions in the non-draining limit. Simulated values of $\\alpha_\\eta$ and $U_{\\eta R}$ are in good agreement with experimental measurements in synthetic polymer solutions reported previously, and with the measurements in linear DNA solutions reported here.

  14. A localised subgrid scale model for fluid dynamical simulations in astrophysics I: Theory and numerical tests

    E-Print Network [OSTI]

    Schmidt, W; Niemeyer, J C

    2006-01-01T23:59:59.000Z

    We present a one-equation subgrid scale model that evolves the turbulence energy corresponding to unresolved velocity fluctuations in large eddy simulations. The model is derived in the context of the Germano consistent decomposition of the hydrodynamical equations. The eddy-viscosity closure for the rate of energy transfer from resolved toward subgrid scales is localised by means of a dynamical procedure for the computation of the closure parameter. Therefore, the subgrid scale model applies to arbitrary flow geometry and evolution. For the treatment of microscopic viscous dissipation a semi-statistical approach is used, and the gradient-diffusion hypothesis is adopted for turbulent transport. A priori tests of the localised eddy-viscosity closure and the gradient-diffusion closure are made by analysing data from direct numerical simulations. As an a posteriori testing case, the large eddy simulation of thermonuclear combustion in forced isotropic turbulence is discussed. We intend the formulation of the sub...

  15. Brushes of flexible, semiflexible and rodlike diblock polyampholytes: Molecular dynamics simulation and scaling analysis

    E-Print Network [OSTI]

    M. Baratlo; H. Fazli

    2009-12-11T23:59:59.000Z

    Planar brushes of flexible, semiflexible and rodlike diblock polyampholytes are studied using molecular dynamics simulations and scaling analysis in a wide range of the grafting density. Simulations show linear dependence of the average thickness on the grafting density for all the brushes regardless of their different equilibrium conformations and different flexibility of anchored chains. Slopes of fitted lines to the average thickness of the brushes of semiflexible and rodlike polyampholytes versus the grafting density are approximately the same and differ considerably from that of the brush of flexible chains. The average thickness of the brush of diblock polyampholytes is also obtained as a function of the grafting density using a simple scaling analysis which is in good agreement with the results of our simulations.

  16. A CFD-based wind solver for a fast response transport and dispersion model

    SciTech Connect (OSTI)

    Gowardhan, Akshay A [Los Alamos National Laboratory; Brown, Michael J [Los Alamos National Laboratory; Pardyjak, Eric R [UNIV OF UTAH; Senocak, Inanc [BOISE STATE UNIV

    2010-01-01T23:59:59.000Z

    In many cities, ambient air quality is deteriorating leading to concerns about the health of city inhabitants. In urban areas with narrow streets surrounded by clusters of tall buildings, called street canyons, air pollution from traffic emissions and other sources is difficult to disperse and may accumulate resulting in high pollutant concentrations. For various situations, including the evacuation of populated areas in the event of an accidental or deliberate release of chemical, biological and radiological agents, it is important that models should be developed that produce urban flow fields quickly. For these reasons it has become important to predict the flow field in urban street canyons. Various computational techniques have been used to calculate these flow fields, but these techniques are often computationally intensive. Most fast response models currently in use are at a disadvantage in these cases as they are unable to correlate highly heterogeneous urban structures with the diagnostic parameterizations on which they are based. In this paper, a fast and reasonably accurate computational fluid dynamics (CFD) technique that solves the Navier-Stokes equations for complex urban areas has been developed called QUIC-CFD (Q-CFD). This technique represents an intermediate balance between fast (on the order of minutes for a several block problem) and reasonably accurate solutions. The paper details the solution procedure and validates this model for various simple and complex urban geometries.

  17. Virtual Simulation of Vision 21 Energy Plants

    SciTech Connect (OSTI)

    Syamlal, Madhava; Felix, Paul E.; Osawe, Maxwell O. (Fluent Inc.); Fiveland, Woodrow A.; Sloan, David G. (ALSTOM Power); Zitney, Stephen E. (Aspen Technology, Inc.); Joop, Frank (Intergraph Corporation); Cleetus, Joseph; Lapshin, Igor B. (Concurrent Engineering Research Center, West Virginia University)

    2001-11-06T23:59:59.000Z

    The Vision 21 Energy plants will be designed by combining several individual power, chemical, and fuel-conversion technologies. These independently developed technologies or technology modules can be interchanged and combined to form the complete Vision 21 plant that achieves the needed level of efficiency and environmental performance at affordable costs. The knowledge about each technology module must be captured in computer models so that the models can be linked together to simulate the entire Vision 21 power plant in a Virtual Simulation environment. Eventually the Virtual Simulation will find application in conceptual design, final design, plant operation and control, and operator training. In this project we take the first step towards developing such a Vision 21 Simulator. There are two main knowledge domains of a plant--the process domain (what is in the pipes), and the physical domain (the pipes and equipment that make up the plant). Over the past few decades, commercial software tools have been developed for each of these functions. However, there are three main problems that inhibit the design and operation of power plants: (1) Many of these tools, largely developed for chemicals and refining, have not been widely adopted in the power industry. (2) Tools are not integrated across functions. For example, the knowledge represented by computational fluid dynamics (CFD) models of equipment is not used in process-level simulations. (3) No tool exists for readily integrating the design and behavioral knowledge about components. These problems must be overcome to develop the Vision 21 Simulator. In this project our major objective is to achieve a seamless integration of equipment-level and process-level models and apply the integrated software to power plant simulations. Specifically we are developing user-friendly tools for linking process models (Aspen Plus) with detailed equipment models (FLUENT CFD and other proprietary models). Such integration will ensure that consistent and complete knowledge about the process is used for design and optimization. The technical objectives of the current project are the following: Develop a software integration tool called the V21-Controller to mediate the information exchange between FLUENT, other detailed equipment models, and Aspen Plus. Define and publish software interfaces so that software and equipment vendors may integrate their computer models into the software developed in this project. Demonstrate the application of the integrated software with two power plant simulations, one for a conventional steam plant and another for an advanced power cycle. The project was started in October 2000. Highlights of the accomplishments during the first year of the project are the following: Formed a multi-disciplinary project team consisting of chemical and mechanical engineers; computer scientists; CFD, process simulation, and plant design software developers; and power plant designers. Developed a prototype of CFD and process model integration: a stirred tank reactor model based on FLUENT was inserted into a flow sheet model based on Aspen Plus. The prototype was used to show the effect of shaft speed (a parameter in the CFD model) on the product yield and purity (results of process simulation). This demonstrated the optimization of an equipment item in the context of the entire plant rather than in isolation. Conducted a user survey and wrote the User Requirements, Software Requirements and Software Design documents for the V21-Controller. Adopted CAPE-OPEN standard interfaces for communications between equipment and process models. Developed a preliminary version of the V21-Controller based on CAPE-OPEN interfaces. Selected one unit of an existing conventional steam plant (Richmond Power & Light) as the first demonstration case and developed an Aspen Plus model of the steam-side of the unit. A model for the gas-side of the unit, based on ALSTOM's proprietary model INDVU, was integrated with the Aspen Plus model. An industrial Advisory Board was formed to guide the software deve

  18. 16th Int. Conf. on Computer Graphics (GRAPHICON), Novosibirsk, Russia, July 2006 Mobile Robot Mapping and Immersive Building Simulation

    E-Print Network [OSTI]

    Latecki, Longin Jan

    Mapping and Immersive Building Simulation Rolf Lakaemper1 , Ali M. Malkawi2 , Ravi S. Srinivasan2. The CFD simulation module facilitates the prediction of building performance data based on the spatial], structural analysis [2], building performance [3,4], etc. CFD simulation is employed to iteratively solve

  19. Simulation of polar stratospheric clouds in the specified dynamics version of the whole atmosphere community climate model

    E-Print Network [OSTI]

    Wegner, T.

    We evaluate the simulation of polar stratospheric clouds (PSCs) in the Specified Dynamics version of the Whole Atmosphere Community Climate Model for the Antarctic winter 2005. In this model, PSCs are assumed to form ...

  20. Molecular dynamics simulation of complex molecules at interfaces: dendritic surfactants in clay and amyloid peptides near lipid bilayers

    E-Print Network [OSTI]

    Han, Kunwoo

    2009-06-02T23:59:59.000Z

    We apply a molecular dynamics (MD) simulation technique to complex molecules at interfaces. Partitioning of dendritic surfactants into clay gallery and Ab protein behavior near hydrated lipids are chosen for the purpose. Using a full atomistic model...

  1. The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations

    SciTech Connect (OSTI)

    Pan, Jianjun [University of South Florida, Tampa (USF)] [University of South Florida, Tampa (USF); Cheng, Xiaolin [ORNL] [ORNL; Monticelli, Luca [Institut National de la Santé et de la Recherche Médicale (INSERM) and INTS, France] [Institut National de la Santé et de la Recherche Médicale (INSERM) and INTS, France; Heberle, Frederick A [ORNL] [ORNL; Kucerka, Norbert [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,] [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,; Tieleman, D. Peter [University of Calgary, ALberta, Canada] [University of Calgary, ALberta, Canada; Katsaras, John [ORNL] [ORNL

    2014-01-01T23:59:59.000Z

    Phosphatidylserine (PS) lipids play essential roles in biological processes, including enzyme activation and apoptosis. We report on the molecular structure and atomic scale interactions of a fluid bilayer composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylserine (POPS). A scattering density profile model, aided by molecular dynamics (MD) simulations, was developed to jointly refine different contrast small-angle neutron and X-ray scattering data, which yielded a lipid area of 62.7 A2 at 25 C. MD simulations with POPS lipid area constrained at different values were also performed using all-atom and aliphatic united-atom models. The optimal simulated bilayer was obtained using a model-free comparison approach. Examination of the simulated bilayer, which agrees best with the experimental scattering data, reveals a preferential interaction between Na+ ions and the terminal serine and phosphate moieties. Long-range inter-lipid interactions were identified, primarily between the positively charged ammonium, and the negatively charged carboxylic and phosphate oxygens. The area compressibility modulus KA of the POPS bilayer was derived by quantifying lipid area as a function of surface tension from area-constrained MD simulations. It was found that POPS bilayers possess a much larger KA than that of neutral phosphatidylcholine lipid bilayers. We propose that the unique molecular features of POPS bilayers may play an important role in certain physiological functions.

  2. Computational Fluid Dynamic Analysis of the VHTR Lower Plenum Standard Problem

    SciTech Connect (OSTI)

    Richard W. Johnson; Richard R. Schultz

    2009-07-01T23:59:59.000Z

    The United States Department of Energy is promoting the resurgence of nuclear power in the U. S. for both electrical power generation and production of process heat required for industrial processes such as the manufacture of hydrogen for use as a fuel in automobiles. The DOE project is called the next generation nuclear plant (NGNP) and is based on a Generation IV reactor concept called the very high temperature reactor (VHTR), which will use helium as the coolant at temperatures ranging from 450 ºC to perhaps 1000 ºC. While computational fluid dynamics (CFD) has not been used for past safety analysis for nuclear reactors in the U. S., it is being considered for safety analysis for existing and future reactors. It is fully recognized that CFD simulation codes will have to be validated for flow physics reasonably close to actual fluid dynamic conditions expected in normal and accident operational situations. To this end, experimental data have been obtained in a scaled model of a narrow slice of the lower plenum of a prismatic VHTR. The present report presents results of CFD examinations of these data to explore potential issues with the geometry, the initial conditions, the flow dynamics and the data needed to fully specify the inlet and boundary conditions; results for several turbulence models are examined. Issues are addressed and recommendations about the data are made.

  3. Package Equivalent Reactor Networks as Reduced Order Models for Use with CAPE-OPEN Compliant Simulation

    SciTech Connect (OSTI)

    Meeks, E.; Chou, C. -P.; Garratt, T.

    2013-03-31T23:59:59.000Z

    Engineering simulations of coal gasifiers are typically performed using computational fluid dynamics (CFD) software, where a 3-D representation of the gasifier equipment is used to model the fluid flow in the gasifier and source terms from the coal gasification process are captured using discrete-phase model source terms. Simulations using this approach can be very time consuming, making it difficult to imbed such models into overall system simulations for plant design and optimization. For such system-level designs, process flowsheet software is typically used, such as Aspen Plus® [1], where each component where each component is modeled using a reduced-order model. For advanced power-generation systems, such as integrated gasifier/gas-turbine combined-cycle systems (IGCC), the critical components determining overall process efficiency and emissions are usually the gasifier and combustor. Providing more accurate and more computationally efficient reduced-order models for these components, then, enables much more effective plant-level design optimization and design for control. Based on the CHEMKIN-PRO and ENERGICO software, we have developed an automated methodology for generating an advanced form of reduced-order model for gasifiers and combustors. The reducedorder model offers representation of key unit operations in flowsheet simulations, while allowing simulation that is fast enough to be used in iterative flowsheet calculations. Using high-fidelity fluiddynamics models as input, Reaction Design’s ENERGICO® [2] software can automatically extract equivalent reactor networks (ERNs) from a CFD solution. For the advanced reduced-order concept, we introduce into the ERN a much more detailed kinetics model than can be included practically in the CFD simulation. The state-of-the-art chemistry solver technology within CHEMKIN-PRO allows that to be accomplished while still maintaining a very fast model turn-around time. In this way, the ERN becomes the basis for high-fidelity kinetics simulation, while maintaining the spatial information derived from the geometrically faithful CFD model. The reduced-order models are generated in such a way that they can be easily imported into a process flowsheet simulator, using the CAPE-OPEN architecture for unit operations. The ENERGICO/CHEMKIN-PRO software produces an ERN-definition file that is read by a dynamically linked library (DLL) that can be easily linked to any CAPE-OPEN compliant software. The plug-in unitoperation module has been successfully demonstrated for complex ERNs of coal gasifiers, using both Aspen Plus and COFE process flowsheet simulators through this published CAPE-OPEN interface.

  4. Modeling, simulation, and testing of the mechanical dynamics of and RF MEMS switch.

    SciTech Connect (OSTI)

    Sumali, Hartono; Epp, David S.; Massad, Jordan Elias; Dyck, Christopher William; Starr, Michael James

    2005-07-01T23:59:59.000Z

    Mechanical dynamics can be a determining factor for the switching speed of radio-frequency microelectromechanical systems (RF MEMS) switches. This paper presents the simulation of the mechanical motion of a microswitch under actuation. The switch has a plate suspended by springs. When an electrostatic actuation is applied, the plate moves toward the substrate and closes the switch. Simulations are calculated via a high-fidelity finite element model that couples solid dynamics with electrostatic actuation. It incorporates non-linear coupled dynamics and accommodates fabrication variations. Experimental modal analysis gives results in the frequency domain that verifies the natural frequencies and mode shapes predicted by the model. An effective 1D model is created and used to calculate an actuation voltage waveform that minimizes switch velocity at closure. In the experiment, the switch is actuated with this actuation voltage, and the displacements of the switch at various points are measured using a laser Doppler velocimeter through a microscope. The experiments are repeated on several switches from different batches. The experimental results verify the model.

  5. Spin dynamics simulation of electron spin relaxation in Ni{sup 2+}(aq)

    SciTech Connect (OSTI)

    Rantaharju, Jyrki, E-mail: jjrantaharju@gmail.com; Mareš, Ji?í, E-mail: jiri.mares@oulu.fi; Vaara, Juha, E-mail: juha.vaara@iki.fi [NMR Research Group, Department of Physics, University of Oulu, P.O. Box 3000, Oulu, FIN-90014 (Finland)

    2014-07-07T23:59:59.000Z

    The ability to quantitatively predict and analyze the rate of electron spin relaxation of open-shell systems is important for electron paramagnetic resonance and paramagnetic nuclear magnetic resonance spectroscopies. We present a combined molecular dynamics (MD), quantum chemistry (QC), and spin dynamics simulation method for calculating such spin relaxation rates. The method is based on the sampling of a MD trajectory by QC calculations, to produce instantaneous parameters of the spin Hamiltonian used, in turn, to numerically solve the Liouville-von Neumann equation for the time evolution of the spin density matrix. We demonstrate the approach by simulating the relaxation of electron spin in an aqueous solution of Ni{sup 2+} ion. The spin-lattice (T{sub 1}) and spin-spin (T{sub 2}) relaxation rates are extracted directly from the simulations of the time dependence of the longitudinal and transverse magnetization, respectively. Good agreement with the available, indirectly obtained experimental data is obtained by our method.

  6. High-explosive properties from classical molecular dynamics simulations and quantum-chemical computations

    SciTech Connect (OSTI)

    Sewell, T. D. (Thomas D.); Gan, C. K. (Chee Kwan); Jaramillo, E. (Eugenio); Strachan, A. H. (Alejandro H.)

    2004-01-01T23:59:59.000Z

    We are using classical molecular dynamics and condensed phase electronic-structure methods to predict some of the thermophysical and mechanical properties that are needed as input to realistic mesoscale models for plastic-bonded explosives. The main materials studied to date are HMX, PETN, Estane copolymer, and bi(2,2-dinitropropyl) formal/acetal (BDNPF/A). Emphasis is placed on non-reactive properties and thermodynamic states relevant to cookoff and shock initiation phenomena. Both crystal and liquid-state properties are of interest. Typical simulation sizes and times are {approx}10{sup 2} molecules and 2-10 ns, respectively. The overarching goal is to develop internally consistent model thermodynamic and elastic mechanical descriptions for the materials. Prioritization among the set of properties amenable to atomistic simulation is made based on ongoing interactions with mesoscale modelers at Los Alamos and elsewhere. Recent work will be summarized and our view of profitable directions for future research will be discussed, including preliminary results for large-scale molecular dynamics simulations of shock response of crystalline HMX.

  7. Synchronized molecular dynamics simulation via macroscopic heat and momentum transfer: an application to polymer lubrication

    E-Print Network [OSTI]

    Shugo Yasuda; Ryoichi Yamamoto

    2014-07-16T23:59:59.000Z

    The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid elements to calculate the local stresses and temperatures and are synchronized at certain time intervals to satisfy the macroscopic heat- and momentum- transport equations. This method is applied to the lubrication of a polymeric liquid composed of short chains with ten beads between parallel plates. The rheological properties and conformation of polymer chains coupled with the local viscous heating are investigated with a non-dimensional parameter, i.e., the Nahme-Griffith number, which is defined by the ratio of the viscous heating to the thermal conduction at the characteristic temperature required to sufficiently change the viscosity. The present simulation demonstrates that strong shear thinning and transitional behavior of the conformation of the polymer chains occur with a rapid temperature rise when the Nahme-Griffith number exceeds unity. The results also clarify that the reentrant transition of the linear stress-optical relation occurs for large shear stresses due to the coupling of the conformation of polymer chains and heat generation under shear flows.

  8. An Energy-Aware Simulation Model and Transaction Protocol for Dynamic Workload Distribution in Mobile Ad Hoc Networks1

    E-Print Network [OSTI]

    Pedram, Massoud

    An Energy-Aware Simulation Model and Transaction Protocol for Dynamic Workload Distribution an energy-aware network transaction protocol that dynamically redistributes the computational workload among for detailed evaluation of the performance of different energy management policies in a MANET. Next it presents

  9. Fast and Informative Flow Simulations in a Building by Using Fast Fluid Dynamics Model on Graphics Processing Unit

    E-Print Network [OSTI]

    Chen, Qingyan "Yan"

    Fast and Informative Flow Simulations in a Building by Using Fast Fluid Dynamics Model on Graphics solve Navier-Stokes equations and other transportation equations for energy and species at a speed of 50 it in parallel on a Graphics Processing Unit (GPU). This study validated the FFD on the GPU by simulating

  10. Quantum molecular dynamics simulation of shock-wave experiments in aluminum

    SciTech Connect (OSTI)

    Minakov, D. V.; Khishchenko, K. V.; Fortov, V. E. [Joint Institute for High Temperatures RAS, Izhorskaya 13 Bldg 2, Moscow 125412 (Russian Federation); Moscow Institute of Physics and Technology, Institutskii per. 9, Dolgoprudny, Moscow Region 141700 (Russian Federation); Levashov, P. R. [Joint Institute for High Temperatures RAS, Izhorskaya 13 Bldg 2, Moscow 125412 (Russian Federation); Tomsk State University, 36 Lenin Prospekt, Tomsk 634050 (Russian Federation)

    2014-06-14T23:59:59.000Z

    We present quantum molecular dynamics calculations of principal, porous, and double shock Hugoniots, release isentropes, and sound velocity behind the shock front for aluminum. A comprehensive analysis of available shock-wave data is performed; the agreement and discrepancies of simulation results with measurements are discussed. Special attention is paid to the melting region of aluminum along the principal Hugoniot; the boundaries of the melting zone are estimated using the self-diffusion coefficient. Also, we make a comparison with a high-quality multiphase equation of state for aluminum. Independent semiempirical and first-principle models are very close to each other in caloric variables (pressure, density, particle velocity, etc.) but the equation of state gives higher temperature on the principal Hugoniot and release isentropes than ab initio calculations. Thus, the quantum molecular dynamics method can be used for calibration of semiempirical equations of state in case of lack of experimental data.

  11. Spin-lattice dynamics simulation of external field effect on magnetic order of ferromagnetic iron

    SciTech Connect (OSTI)

    Chui, C. P. [Department of Electronic and Information Engineering, the Hong Kong Polytechnic University (Hong Kong)] [Department of Electronic and Information Engineering, the Hong Kong Polytechnic University (Hong Kong); Zhou, Yan, E-mail: yanzhou@hku.hk [Department of Physics, the University of Hong Kong (Hong Kong)] [Department of Physics, the University of Hong Kong (Hong Kong)

    2014-03-15T23:59:59.000Z

    Modeling of field-induced magnetization in ferromagnetic materials has been an active topic in the last dozen years, yet a dynamic treatment of distance-dependent exchange integral has been lacking. In view of that, we employ spin-lattice dynamics (SLD) simulations to study the external field effect on magnetic order of ferromagnetic iron. Our results show that an external field can increase the inflection point of the temperature. Also the model provides a better description of the effect of spin correlation in response to an external field than the mean-field theory. An external field has a more prominent effect on the long range magnetic order than on the short range counterpart. Furthermore, an external field allows the magnon dispersion curves and the uniform precession modes to exhibit magnetic order variation from their temperature dependence.

  12. Numerical simulation of the stochastic dynamics of inclusions in biomembranes in presence of surface tension

    E-Print Network [OSTI]

    H. Rafii-Tabar; H. R. Sepangi

    2005-08-30T23:59:59.000Z

    The stochastic dynamics of inclusions in a randomly fluctuating biomembrane is simulated. These inclusions can represent the embedded proteins and the external particles arriving at a cell membrane. The energetics of the biomembrane is modelled via the Canham-Helfrich Hamiltonian. The contributions of both the bending elastic-curvature energy and the surface tension of the biomembrane are taken into account. The biomembrane is treated as a two-dimensional sheet whose height variations from a reference frame is treated as a stochastic Wiener process. The lateral diffusion parameter associated with this Wiener process coupled with the longitudinal diffusion parameter obtained from the standard Einsteinian diffusion theory completely determine the stochastic motion of the inclusions. It is shown that the presence of surface tension significantly affects the overall dynamics of the inclusions, particularly the rate of capture of the external inclusions, such as drug particles, at the site of the embedded inclusions, such as the embedded proteins.

  13. Modeling HCCI using CFD and Detailed Chemistry with Experimental Validation and a Focus on CO Emissions

    SciTech Connect (OSTI)

    Hessel, R; Foster, D; Aceves, S; Flowers, D; Pitz, B; Dec, J; Sjoberg, M; Babajimopoulos, A

    2007-04-23T23:59:59.000Z

    Multi-zone CFD simulations with detailed kinetics were used to model engine experiments performed on a diesel engine that was converted for single cylinder, HCCI operation, here using iso-octane as the fuel. The modeling goals were to validate the method (multi-zone combustion modeling) and the reaction mechanism (LLNL 857 species iso-octane), both of which performed very well. The purpose of this paper is to document the validation findings and to set the ground work for further analysis of the results by first looking at CO emissions characteristics with varying equivalence ratio.

  14. Solvent-Driven Preferential Association of Lignin with Regions of Crystalline Cellulose in Molecular Dynamics Simulation

    SciTech Connect (OSTI)

    Lindner, Benjamin [ORNL] [ORNL; Petridis, Loukas [ORNL] [ORNL; Schulz, Roland [ORNL] [ORNL; Smith, Jeremy C [ORNL] [ORNL

    2013-01-01T23:59:59.000Z

    The precipitation of lignin onto cellulose after pretreatment of lignocellulosic biomass is an obstacle to economically viable cellulosic ethanol production. Here, 750 ns nonequilibrium molecular dynamics simulations are reported of a system of lignin and cellulose in aqueous solution. Lignin is found to strongly associate with itself and the cellulose. However, noncrystalline regions of cellulose are observed to have a lower tendency to associate with lignin than crystalline regions, and this is found to arise from stronger hydration of the noncrystalline chains. The results suggest that the recalcitrance of crystalline cellulose to hydrolysis arises not only from the inaccessibility of inner fibers but also due to the promotion of lignin adhesion.

  15. Analog and digital dynamic simulations of a rigid body aircraft in straight and level flight

    E-Print Network [OSTI]

    Stroman, Morris Michael

    1973-01-01T23:59:59.000Z

    . , Texas A&M University Directed by: Dr. Balusu M. Rao A study of the dynamic response characteristics of an aircraft at low approach speeds was conducted using both a digital and an analog computer to simulate a DeHavilland "Beaver" DHC-2 in flight... to produce more sideslip and yawing motions than the rudder with analytical solutions. The problem areas of the STOL aircraft at low approach speeds as a result of a study of the DeHavilland "Beaver" were in lateral stability. The aircraft's response...

  16. Use of Aria to simulate laser weld pool dynamics for neutron generator production.

    SciTech Connect (OSTI)

    Noble, David R.; Notz, Patrick K.; Martinez, Mario J.; Kraynik, Andrew Michael

    2007-09-01T23:59:59.000Z

    This report documents the results for the FY07 ASC Integrated Codes Level 2 Milestone number 2354. The description for this milestone is, 'Demonstrate level set free surface tracking capabilities in ARIA to simulate the dynamics of the formation and time evolution of a weld pool in laser welding applications for neutron generator production'. The specialized boundary conditions and material properties for the laser welding application were implemented and verified by comparison with existing, two-dimensional applications. Analyses of stationary spot welds and traveling line welds were performed and the accuracy of the three-dimensional (3D) level set algorithm is assessed by comparison with 3D moving mesh calculations.

  17. Entropic measure to prevent energy over-minimization in molecular dynamics simulations

    E-Print Network [OSTI]

    Rydzewski, Jakub; Nowak, Wieslaw

    2015-01-01T23:59:59.000Z

    Geometry optimization via energy minimization is one of the most common steps in computer modelling of biological structures. Nowadays computer power encourage numerous researches to use conjugated gradient minimizations exceeding 1000 steps. However, our research reveals that such over-minimization may lead to thermodynamically unstable conformations. We show that these conformations are not optimum starting points for equilibrium molecular dynamics simulations. We propose a measure based on the Pareto front of total entropy for quality assessment of minimized protein which warrants a proper selection of minimization steps.

  18. Coarse-Grained Molecular Dynamics Simulations of Depletion-Induced Interactions for Soft Matter Systems

    E-Print Network [OSTI]

    Tyler N. Shendruk; Martin Bertrand; James L. Harden; Gary W. Slater; Hendrick W. de Haan

    2014-08-01T23:59:59.000Z

    Given the ubiquity of depletion effects in biological and other soft matter systems, it is desirable to have coarse-grained Molecular Dynamics simulation approaches appropriate for the study of complex systems. This paper examines the use of two common truncated Lennard-Jones (WCA) potentials to describe a pair of colloidal particles in a thermal bath of depletants. The shifted-WCA model is the steeper of the two repulsive potentials considered, while the combinatorial-WCA model is the softer. It is found that the depletion-induced well depth for the combinatorial-WCA model is significantly deeper than the shifted-WCA model because the resulting overlap of the colloids yields extra accessible volume for depletants. For both shifted- and combinatorial-WCA simulations, the second virial coefficients and pair potentials between colloids are demonstrated to be well approximated by the Morphometric Thermodynamics (MT) model. This agreement suggests that the presence of depletants can be accurately modelled in MD simulations by implicitly including them through simple, analytical MT forms for depletion-induced interactions. Although both WCA potentials are found to be effective generic coarse-grained simulation approaches for studying depletion effects in complicated soft matter systems, combinatorial-WCA is the more efficient approach as depletion effects are enhanced at lower depletant densities. The findings indicate that for soft matter systems that are better modelled by potentials with some compressibility, predictions from hard-sphere systems could greatly underestimate the magnitude of depletion effects at a given depletant density.

  19. A localised subgrid scale model for fluid dynamical simulations in astrophysics I: Theory and numerical tests

    E-Print Network [OSTI]

    W. Schmidt; J. C. Niemeyer; W. Hillebrandt

    2006-01-23T23:59:59.000Z

    We present a one-equation subgrid scale model that evolves the turbulence energy corresponding to unresolved velocity fluctuations in large eddy simulations. The model is derived in the context of the Germano consistent decomposition of the hydrodynamical equations. The eddy-viscosity closure for the rate of energy transfer from resolved toward subgrid scales is localised by means of a dynamical procedure for the computation of the closure parameter. Therefore, the subgrid scale model applies to arbitrary flow geometry and evolution. For the treatment of microscopic viscous dissipation a semi-statistical approach is used, and the gradient-diffusion hypothesis is adopted for turbulent transport. A priori tests of the localised eddy-viscosity closure and the gradient-diffusion closure are made by analysing data from direct numerical simulations. As an a posteriori testing case, the large eddy simulation of thermonuclear combustion in forced isotropic turbulence is discussed. We intend the formulation of the subgrid scale model in this paper as a basis for more advanced applications in numerical simulations of complex astrophysical phenomena involving turbulence.

  20. Mesoscale simulation of semiflexible chains. I. Endpoint distribution and chain dynamics

    E-Print Network [OSTI]

    Robert D. Groot

    2013-06-06T23:59:59.000Z

    The endpoint distribution and dynamics of semiflexible fibers is studied by numerical simulation. A brief overview is given over the analytical theory of flexible and semiflexible polymers. In particular, a closed expression is given for the relaxation spectrum of wormlike chains, which determines polymer diffusion and rheology. Next a simulation model for wormlike chains with full hydrodynamic interaction is described, and relations for the bending and torsion modulus are given. Two methods are introduced to include torsion stiffness into the model. The model is validated by simulating single chains in a heat bath, and comparing the endpoint distribution of the chains with established Monte Carlo results. It is concluded that torsion stiffness leads to a slightly shorter effective persistence length for a given bending stiffness. To further validate the simulation model, polymer diffusion is studied for fixed persistence length and varying polymer length N. The diffusion constant shows crossover from Rouse to reptation behaviour. The terminal relaxation time obtained from the monomer displacement is consistent with the theory of wormlike chains. The probability for chain crossing has also been studied. This probability is so low that it does not influence the present results.

  1. PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

    SciTech Connect (OSTI)

    Kylasa, S.B., E-mail: skylasa@purdue.edu [Department of Elec. and Comp. Eng., Purdue University, West Lafayette, IN 47907 (United States); Aktulga, H.M., E-mail: hmaktulga@lbl.gov [Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, MS 50F-1650, Berkeley, CA 94720 (United States); Grama, A.Y., E-mail: ayg@cs.purdue.edu [Department of Computer Science, Purdue University, West Lafayette, IN 47907 (United States)

    2014-09-01T23:59:59.000Z

    We present an efficient and highly accurate GP-GPU implementation of our community code, PuReMD, for reactive molecular dynamics simulations using the ReaxFF force field. PuReMD and its incorporation into LAMMPS (Reax/C) is used by a large number of research groups worldwide for simulating diverse systems ranging from biomembranes to explosives (RDX) at atomistic level of detail. The sub-femtosecond time-steps associated with ReaxFF strongly motivate significant improvements to per-timestep simulation time through effective use of GPUs. This paper presents, in detail, the design and implementation of PuReMD-GPU, which enables ReaxFF simulations on GPUs, as well as various performance optimization techniques we developed to obtain high performance on state-of-the-art hardware. Comprehensive experiments on model systems (bulk water and amorphous silica) are presented to quantify the performance improvements achieved by PuReMD-GPU and to verify its accuracy. In particular, our experiments show up to 16× improvement in runtime compared to our highly optimized CPU-only single-core ReaxFF implementation. PuReMD-GPU is a unique production code, and is currently available on request from the authors.

  2. CFD optimization study of high-efficiency jet ejectors

    E-Print Network [OSTI]

    Watanawanavet, Somsak

    2009-05-15T23:59:59.000Z

    CFD OPTIMIZATION STUDY OF HIGH-EFFICIENCY JET EJECTORS A Dissertation by SOMSAK WATANAWANAVET Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment of the requirements for the degree... of DOCTOR OF PHILOSOPHY May 2008 Major Subject: Chemical Engineering CFD OPTIMIZATION STUDY OF HIGH-EFFICIENCY JET EJECTORS A Dissertation by SOMSAK WATANAWANAVET Submitted to the Office of Graduate Studies of Texas A...

  3. GETRAN: A generic, modularly structured computer code for simulation of dynamic behavior of aero- and power generation gas turbine engines

    SciTech Connect (OSTI)

    Schobeiri, M.T.; Attia, M.; Lippke, C. (Texas A and M Univ., College Station, TX (United States). Dept. of Mechanical Engineering)

    1994-07-01T23:59:59.000Z

    The design concept, the theoretical background essential for the development of the modularly structured simulation code GETRAN, and several critical simulation cases are presented in this paper. The code being developed under contract with NASA Lewis Research Center is capable of simulating the nonlinear dynamic behavior of single- and multispool core engines, turbofan engines, and power generation gas turbine engines under adverse dynamic operating conditions. The modules implemented into GETRAN correspond to components of existing and new-generation aero- and stationary gas turbine engines with arbitrary configuration and arrangement. For precise simulation of turbine and compressor components, row-by-row diabatic and adiabatic calculation procedures are implemented that account for the specific turbine and compressor cascade, blade geometry, and characteristics. The nonlinear, dynamic behavior of the subject engine is calculated solving a number of systems of partial differential equations, which describe the unsteady behavior of each component individually. To identify each differential equation system unambiguously, special attention is paid to the addressing of each component. The code is capable of executing the simulation procedure at four levels, which increase with the degree of complexity of the system and dynamic event. As representative simulations, four different transient cases with single- and multispool thrust and power generation engines were simulated. These transient cases vary from throttling the exit nozzle area, operation with fuel schedule, rotor speed control, to rotating stall and surge.

  4. The Effects of Geometry on Flexible Duct CFD Simulations

    E-Print Network [OSTI]

    Ugursal, A.; Culp, C.

    Flexible ducts have been widely used in the building industry due to low cost and ease of installation. These ducts can be installed in a wide range of configurations, which creates a challenge for pressure loss calculations. Computational fluid...

  5. A CFD M&S PROCESS FOR FAST REACTOR FUEL ASSEMBLIES

    SciTech Connect (OSTI)

    Kurt D. Hamman; Ray A. Berry

    2008-09-01T23:59:59.000Z

    A CFD modeling and simulation process for large-scale problems using an arbitrary fast reactor fuel assembly design was evaluated. Three dimensional flow distributions of sodium for several fast reactor fuel assembly pin spacing configurations were simulated on high performance computers using commercial CFD software. This research focused on 19-pin fuel assembly “benchmark” geometry, similar in design to the Advanced Burner Test Reactor, where each pin is separated by helical wire-wrap spacers. Several two-equation turbulence models including the k-e and SST (Menter) k-? were evaluated. Considerable effort was taken to resolve the momentum boundary layer, so as to eliminate the need for wall functions and reduce computational uncertainty. High performance computers were required to generate the hybrid meshes needed to predict secondary flows created by the wire-wrap spacers; computational meshes ranging from 65 to 85 million elements were common. A general validation methodology was followed, including mesh refinement and comparison of numerical results with empirical correlations. Predictions for velocity, temperature, and pressure distribution are shown. The uncertainty of numerical models, importance of high fidelity experimental data, and the challenges associated with simulating and validating large production-type problems are presented.

  6. Y. Gu, T. VanCourt, M.C. Herbordt / Proc. IEEE Conf. on Field Programmable Logic and Applications (2005) 1 ACCELERATING MOLECULAR DYNAMICS SIMULATIONS

    E-Print Network [OSTI]

    Herbordt, Martin

    2005-01-01T23:59:59.000Z

    (2005) 1 ACCELERATING MOLECULAR DYNAMICS SIMULATIONS WITH CONFIGURABLE CIRCUITS Yongfeng Gu Tom Van-space parameter for MD practitioners. 2. MOLECULAR DYNAMICS OVERVIEW Molecular Dynamics simulations generallyCourt Martin C. Herbordt Department of Electrical and Computer Engineering Boston University, Boston, MA 02215

  7. Coarse-grained simulations of vortex dynamics and transition in complex high-Re flows

    SciTech Connect (OSTI)

    Grinstein, Fernando F [Los Alamos National Laboratory

    2011-01-21T23:59:59.000Z

    Turbulent flow complexity in applications in engineering, geophysics and astrophysics typically requires achieving accurate and dependable large scale predictions of highly nonlinear processes with under-resolved computer simulation models. Laboratory observations typically demonstrate the end outcome of complex non-linear three-dimensional physical processes with many unexplained details and mechanisms. Carefully controlled computational experiments based on the numerical solution of the conservation equations for mass, momentum, and energy, provide insights into the underlying flow dynamics. Relevant computational fluid dynamics issues to be addressed relate to the modeling of the unresolved tlow conditions at the subgrid scale (SGS) level - within a computational cell, and at the supergrid (SPG) scale - at initialization and beyond computational boundaries. SGS and SPG information must be prescribed for closure of the equations solved numerically. SGS models appear explicitly or implicitly as additional source tenns in the modified flow equations solved by the numerical solutions being calculated, while SPG models provide the necessary set of initial and boundary conditions that must be prescribed to ensure unique well-posed solutions. From this perspective, it is clear that the simulation process is inherently determined by the SGS and SPG information prescription process. On the other hand, observables in laboratory experiments are always characterized by the finite scales of the instrumental resolution of measuring/visualizing devices, and subject as well to SPG issues. It is thus important to recognize the inherently intrusive nature of observations based on numerical or laboratory experiments. Ultimately, verification and validation (V & V) frameworks and appropriate metrics for the specific problems at hand are needed to establish predictability of the simulation model. Direct numerical simulation (DNS) - resolving all relevant space/time scales, is prohibitively expensive in the foreseeable future for most practical flows of interest at moderate-to-high Reynolds number (Re). On the other end of the simulation spectrum are the Reynolds-Averaged Navier-Stokes (RANS) approaches - which model the turbulent effects. In the coarsegrained large eddy simulation (LES) strategies, the large energy containing structures are resolved, the smaller structures are filtered out, and unresolved SGS effects are modeled. By necessity - rather than choice, LES effectively becomes the intermediate approach between DNS and RANS. Extensive work has demonstrated that predictive simulations of turbulent velocity fields are possible using a particular LES denoted implicit LES (ILES), using the class of nonoscillatory finite-volume (NFV) numerical algorithms. Use of the modified equation as framework for theoretical analysis, demonstrates that leading truncation tenns associated with NFV methods provide implicit SGS models of mixed anisotropic type and regularized motion of discrete observables. Tests in fundamental applications ranging from canonical to very complex flows indicate that ILES is competitive with conventional LES in the LES realm proper - flows driven by large scale features. High-Re flows are vortex dominated and governed by short convective timescales compared to those of diffusion, and kinematically characterized at the smallest scales by slender worm vortices with insignificant internal structure. This motivates nominally inviscid ILES methods capable of capturing the high-Re dissipation dynamics and of handling vortices as shocks in shock capturing schemes. Depending on flow regimes, initial conditions, and resolution, additional modeling may be needed to emulate SGS driven physics, such as backscatter, chemical reaction, material mixing, and near-wall flow-dynamics - where typically-intertwined SGS/SPG issues need to be addressed. A major research focus is recognizing when additional explicit models and/or numerical treatments are needed and ensuring that mixed explicit and implicit SGS models can effectively act in

  8. Game-based dynamic simulations supporting technical education and training iJOE International Journal of Online Engineering -www.i-joe.org 1

    E-Print Network [OSTI]

    Foss, Bjarne A.

    . SIMULATIONS AND GAMES FOR LEARNING PURPOSES The development of ICT solutions has allowed for more complex and advanced representations of learning material. In this context, dynamic simulators can be regardedGame-based dynamic simulations supporting technical education and training iJOE International

  9. Computational fluid dynamics for the CFBR : challenges that lie ahead /

    SciTech Connect (OSTI)

    Kashiwa, B. A.; Yang, Wen-ching,

    2001-01-01T23:59:59.000Z

    The potential of Computational Fluid Dynamics as a tool for design and analysis of the Circulating Fluidized Bed Reactor is considered. The ruminations are largely philosophical in nature, and are based mainly on experience. An assessment of where CFD may, or may not, be a helpful tool for developing the needed understanding, is furnished. To motivate this assessment, a clarification of what composes a CFD analysis is provided. Status of CFD usage in CFBR problems is summarized briefly. Some successes and failures of CFD in CFBR analysis are also discussed; this suggests a practical way to proceed toward the goal of adding CFD as a useful tool, to be used in combination with well-defined experiments, for CFBR needs. The conclusion is that there remains substantial hope that CFD could be very useful in this application. In order to make the hope a reality, nontrivial, and achievable, advances in multiphase flow theory must be made.

  10. A model of lipid-free Apolipoprotein A-I revealed by iterative molecular dynamics simulation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zhang, Xing; Lei, Dongsheng; Zhang, Lei; Rames, Matthew; Zhang, Shengli

    2015-03-20T23:59:59.000Z

    Apolipoprotein A-I (apo A-I), the major protein component of high-density lipoprotein, has been proven inversely correlated to cardiovascular risk in past decades. The lipid-free state of apo A-I is the initial stage which binds to lipids forming high-density lipoprotein. Molecular models of lipid-free apo A-I have been reported by methods like X-ray crystallography and chemical cross-linking/mass spectrometry (CCL/MS). Through structural analysis we found that those current models had limited consistency with other experimental results, such as those from hydrogen exchange with mass spectrometry. Through molecular dynamics simulations, we also found those models could not reach a stable equilibrium state. Therefore,more »by integrating various experimental results, we proposed a new structural model for lipidfree apo A-I, which contains a bundled four-helix N-terminal domain (1–192) that forms a variable hydrophobic groove and a mobile short hairpin C-terminal domain (193–243). This model exhibits an equilibrium state through molecular dynamics simulation and is consistent with most of the experimental results known from CCL/MS on lysine pairs, fluorescence resonance energy transfer and hydrogen exchange. This solution-state lipid-free apo A-I model may elucidate the possible conformational transitions of apo A-I binding with lipids in high-density lipoprotein formation.« less

  11. Study on the thermal resistance in secondary particles chain of silica aerogel by molecular dynamics simulation

    SciTech Connect (OSTI)

    Liu, M. [Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing100190 (China); Department of Physics, University of Chinese Academy of Sciences, Beijing 100049 (China); Qiu, L., E-mail: qiulin111@sina.com, E-mail: jzzhengxinghua@163.com; Zheng, X. H., E-mail: qiulin111@sina.com, E-mail: jzzhengxinghua@163.com; Zhu, J.; Tang, D. W. [Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing100190 (China)

    2014-09-07T23:59:59.000Z

    In this article, molecular dynamics simulation was performed to study the heat transport in secondary particles chain of silica aerogel. The two adjacent particles as the basic heat transport unit were modelled to characterize the heat transfer through the calculation of thermal resistance and vibrational density of states (VDOS). The total thermal resistance of two contact particles was predicted by non-equilibrium molecular dynamics simulations (NEMD). The defects were formed by deleting atoms in the system randomly first and performing heating and quenching process afterwards to achieve the DLCA (diffusive limited cluster-cluster aggregation) process. This kind of treatment showed a very reasonable prediction of thermal conductivity for the silica aerogels compared with the experimental values. The heat transport was great suppressed as the contact length increased or defect concentration increased. The constrain effect of heat transport was much significant when contact length fraction was in the small range (<0.5) or the defect concentration is in the high range (>0.5). Also, as the contact length increased, the role of joint thermal resistance played in the constraint of heat transport was increasing. However, the defect concentration did not affect the share of joint thermal resistance as the contact length did. VDOS of the system was calculated by numerical method to characterize the heat transport from atomic vibration view. The smaller contact length and greater defect concentration primarily affected the longitudinal acoustic modes, which ultimately influenced the heat transport between the adjacent particles.

  12. Molecular dynamics simulation: a tool for exploration and discovery using simple models

    E-Print Network [OSTI]

    D. C. Rapaport

    2014-11-13T23:59:59.000Z

    Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome is not always a foregone conclusion. The present survey focuses on several simple model systems that exhibit surprisingly rich emergent behavior, all studied by MD simulation. The examples are taken from the disparate fields of fluid dynamics, granular matter and supramolecular self-assembly. In studies of fluids modeled at the detailed microscopic level using discrete particles, the simulations demonstrate that complex hydrodynamic phenomena in rotating and convecting fluids, the Taylor-Couette and Rayleigh-B\\'enard instabilities, can not only be observed within the limited length and time scales accessible to MD, but even quantitative agreement can be achieved. Simulation of highly counterintuitive segregation phenomena in granular mixtures, again using MD methods, but now augmented by forces producing damping and friction, leads to results that resemble experimentally observed axial and radial segregation in the case of a rotating cylinder, and to a novel form of horizontal segregation in a vertically vibrated layer. Finally, when modeling self-assembly processes analogous to the formation of the polyhedral shells that package spherical viruses, simulation of suitably shaped particles reveals the ability to produce complete, error-free assembly, and leads to the important general observation that reversible growth steps contribute to the high yield. While there are limitations to the MD approach, both computational and conceptual, the results offer a tantalizing hint of the kinds of phenomena that can be explored, and what might be discovered when sufficient resources are brought to bear on a problem.

  13. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

    SciTech Connect (OSTI)

    Closser, Kristina D.; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Department of Chemistry, University of California Berkeley, Berkeley, California 94720 (United States) [Department of Chemistry, University of California Berkeley, Berkeley, California 94720 (United States); Ultrafast X-Ray Science Laboratory, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Gessner, Oliver [Ultrafast X-Ray Science Laboratory, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)] [Ultrafast X-Ray Science Laboratory, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2014-04-07T23:59:59.000Z

    The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He{sub 7} were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He {sub 2}{sup *}, and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed.

  14. Inter-cage dynamics in structure I, II, and H fluoromethane hydrates as studied by NMR and molecular dynamics simulations

    SciTech Connect (OSTI)

    Trueba, Alondra Torres [Steacie Institute for Molecular Sciences, National Research Council Canada, Ottawa, Ontario, K1A 0R6 (Canada); Eindhoven University of Technology, Department of Chemical Engineering and Chemistry, Separation Technology Group, Den Dolech 2, 5612 AZ Eindhoven (Netherlands); Kroon, Maaike C. [Eindhoven University of Technology, Department of Chemical Engineering and Chemistry, Separation Technology Group, Den Dolech 2, 5612 AZ Eindhoven (Netherlands); Peters, Cor J. [Eindhoven University of Technology, Department of Chemical Engineering and Chemistry, Separation Technology Group, Den Dolech 2, 5612 AZ Eindhoven (Netherlands); The Petroleum Institute, Chemical Engineering Department, P. O. Box 2533, Abu Dhabi (United Arab Emirates); Moudrakovski, Igor L.; Ratcliffe, Christopher I.; Ripmeester, John A., E-mail: John.Ripmeester@nrc-cnrc.gc.ca [Steacie Institute for Molecular Sciences, National Research Council Canada, Ottawa, Ontario, K1A 0R6 (Canada); Alavi, Saman [Steacie Institute for Molecular Sciences, National Research Council Canada, Ottawa, Ontario, K1A 0R6 (Canada); Department of Chemistry, University of Ottawa, Ottawa, Ontario K1N 6N5 (Canada)

    2014-06-07T23:59:59.000Z

    Prospective industrial applications of clathrate hydrates as materials for gas separation require further knowledge of cavity distortion, cavity selectivity, and defects induction by guest-host interactions. The results presented in this contribution show that under certain temperature conditions the guest combination of CH{sub 3}F and a large polar molecule induces defects on the clathrate hydrate framework that allow intercage guest dynamics. {sup 13}C NMR chemical shifts of a CH{sub 3}F/CH{sub 4}/TBME sH hydrate and a temperature analysis of the {sup 2}H NMR powder lineshapes of a CD{sub 3}F/THF sII and CD{sub 3}F/TBME sH hydrate, displayed evidence that the populations of CH{sub 4} and CH{sub 3}F in the D and D{sup ?} cages were in a state of rapid exchange. A hydrogen bonding analysis using molecular dynamics simulations on the TBME/CH{sub 3}F and TBME/CH{sub 4} sH hydrates showed that the presence of CH{sub 3}F enhances the hydrogen bonding probability of the TBME molecule with the water molecules of the cavity. Similar results were obtained for THF/CH{sub 3}F and THF/CH{sub 4} sII hydrates. The enhanced hydrogen bond formation leads to the formation of defects in the water hydrogen bonding lattice and this can enhance the migration of CH{sub 3}F molecules between adjacent small cages.

  15. Dynamic simulations of geologic materials using combined FEM/DEM/SPH analysis

    SciTech Connect (OSTI)

    Morris, J P; Johnson, S M

    2008-03-26T23:59:59.000Z

    An overview of the Lawrence Discrete Element Code (LDEC) is presented, and results from a study investigating the effect of explosive and impact loading on geologic materials using the Livermore Distinct Element Code (LDEC) are detailed. LDEC was initially developed to simulate tunnels and other structures in jointed rock masses using large numbers of polyhedral blocks. Many geophysical applications, such as projectile penetration into rock, concrete targets, and boulder fields, require a combination of continuum and discrete methods in order to predict the formation and interaction of the fragments produced. In an effort to model this class of problems, LDEC now includes implementations of Cosserat point theory and cohesive elements. This approach directly simulates the transition from continuum to discontinuum behavior, thereby allowing for dynamic fracture within a combined finite element/discrete element framework. In addition, there are many application involving geologic materials where fluid-structure interaction is important. To facilitate solution of this class of problems a Smooth Particle Hydrodynamics (SPH) capability has been incorporated into LDEC to simulate fully coupled systems involving geologic materials and a saturating fluid. We will present results from a study of a broad range of geomechanical problems that exercise the various components of LDEC in isolation and in tandem.

  16. Development of an object-oriented dynamics simulator for a LFR DEMO

    SciTech Connect (OSTI)

    Ponciroli, R.; Bortot, S.; Lorenzi, S.; Cammi, A. [Politecnico di Milano, Dept. of Energy, CeSNEF-Nuclear Engineering Div., via Ponzio 34/3, 20133 Milano (Italy)

    2012-07-01T23:59:59.000Z

    A control-oriented dynamics simulator for a Generation IV Lead-cooled Fast Reactor (LFR) demonstrator (DEMO) has been developed aimed at providing a flexible, simple and fast-running tool allowing to perform design-basis transient and stability analyses, and to lay the foundations for the study of the system control strategy. For such purposes, a model representing a compromise between accuracy and straightforwardness has been necessarily sought, and in this view an object-oriented approach based on the Modelica language has been adopted. The reactor primary and secondary systems have been implemented by assembling both component models already available in a specific thermal-hydraulic library, and ad hoc developed nuclear component models suitably modified according to the specific DEMO configuration. The resulting overall plant simulator, incorporating also the balance of plant, consists in the following essential parts: core, integrated steam generator/primary pump block, cold and hot legs, primary coolant cold pool, turbine, heat sink, secondary coolant pump. Afterwards, the reactor response to typical transient initiators has been investigated: feedwater mass flow rate and temperature enhancement, turbine admission valve coefficient variation, increase of primary coolant mass flow rate, and transient of overpower have been simulated; results have been compared with the outcomes of analogous analyses performed by employing a lumped-parameter DEMO plant model. (authors)

  17. Simulation of dynamic fracture using peridynamics, finite element modeling, and contact.

    SciTech Connect (OSTI)

    Littlewood, David John

    2010-11-01T23:59:59.000Z

    Peridynamics is a nonlocal extension of classical solid mechanics that allows for the modeling of bodies in which discontinuities occur spontaneously. Because the peridynamic expression for the balance of linear momentum does not contain spatial derivatives and is instead based on an integral equation, it is well suited for modeling phenomena involving spatial discontinuities such as crack formation and fracture. In this study, both peridynamics and classical finite element analysis are applied to simulate material response under dynamic blast loading conditions. A combined approach is utilized in which the portion of the simulation modeled with peridynamics interacts with the finite element portion of the model via a contact algorithm. The peridynamic portion of the analysis utilizes an elastic-plastic constitutive model with linear hardening. The peridynamic interface to the constitutive model is based on the calculation of an approximate deformation gradient, requiring the suppression of possible zero-energy modes. The classical finite element portion of the model utilizes a Johnson-Cook constitutive model. Simulation results are validated by direct comparison to expanding tube experiments. The coupled modeling approach successfully captures material response at the surface of the tube and the emerging fracture pattern. The coupling of peridynamics and finite element analysis via a contact algorithm has been shown to be a viable means for simulating material fracture in a high-velocity impact experiment. A combined peridynamics/finite element approach was applied to model an expanding tube experiment performed by Vogler, et al., in which loading on the tube is a result of Lexan slugs impacting inside the tube. The Lexan portion of the simulation was modeled with finite elements and a Johnson-Cook elastic-plastic material model in conjunction with an equation-of-state law. The steel tube portion of the simulation was modeled with peridynamics, an elastic-plastic material model, and a critical stretch bond damage model. The application of peridynamics to the tube portion of the model allowed the capture of the formation of cracks and eventual fragmentation of the tube. The simulation results yielded good agreement with the experimental results published by Vogler, et al., for the velocity and displacement profiles on the surface of the tube and the resulting fragment distribution. Numerical difficulties were encountered that required removal of hexahedron elements from the Lexan portion of the model over the course of the simulation. The significant number of inverted and nearly-inverted elements appearing over the course of the simulation is believed to be a result of irregularities in the contact between the Lexan and AerMet portions of the model, and was likely exacerbated by the ultra-high strength of the AerMet tube. Future simulations are planned in which the Lexan portion of the simulation is modeled with peridynamics, or with an alternative method such as smoothed particle hydrodynamics, with the goal of reducing these numerical difficulties.

  18. COMPARISON OF EXPERIMENTS TO CFD MODELS FOR MIXING USING DUAL OPPOSING JETS IN TANKS WITH AND WITHOUT INTERNAL OBSTRUCTIONS

    SciTech Connect (OSTI)

    Leishear, R.; Poirier, M.; Lee, S.; Fowley, M.

    2012-06-26T23:59:59.000Z

    This paper documents testing methods, statistical data analysis, and a comparison of experimental results to CFD models for blending of fluids, which were blended using a single pump designed with dual opposing nozzles in an eight foot diameter tank. Overall, this research presents new findings in the field of mixing research. Specifically, blending processes were clearly shown to have random, chaotic effects, where possible causal factors such as turbulence, pump fluctuations, and eddies required future evaluation. CFD models were shown to provide reasonable estimates for the average blending times, but large variations -- or scatter -- occurred for blending times during similar tests. Using this experimental blending time data, the chaotic nature of blending was demonstrated and the variability of blending times with respect to average blending times were shown to increase with system complexity. Prior to this research, the variation in blending times caused discrepancies between CFD models and experiments. This research addressed this discrepancy, and determined statistical correction factors that can be applied to CFD models, and thereby quantified techniques to permit the application of CFD models to complex systems, such as blending. These blending time correction factors for CFD models are comparable to safety factors used in structural design, and compensate variability that cannot be theoretically calculated. To determine these correction factors, research was performed to investigate blending, using a pump with dual opposing jets which re-circulate fluids in the tank to promote blending when fluids are added to the tank. In all, eighty-five tests were performed both in a tank without internal obstructions and a tank with vertical obstructions similar to a tube bank in a heat exchanger. These obstructions provided scale models of vertical cooling coils below the liquid surface for a full scale, liquid radioactive waste storage tank. Also, different jet diameters and different horizontal orientations of the jets were investigated with respect to blending. Two types of blending tests were performed. The first set of eighty-one tests blended small quantities of tracer fluids into solution. Data from these tests were statistically evaluated to determine blending times for the addition of tracer solution to tanks, and blending times were successfully compared to Computational Fluid Dynamics (CFD) models. The second set of four tests blended bulk quantities of solutions of different density and viscosity. For example, in one test a quarter tank of water was added to a three quarters of a tank of a more viscous salt solution. In this case, the blending process was noted to significantly change due to stratification of fluids, and blending times increased substantially. However, CFD models for stratification and the variability of blending times for different density fluids was not pursued, and further research is recommended in the area of blending bulk quantities of fluids. All in all, testing showed that CFD models can be effectively applied if statistically validated through experimental testing, but in the absence of experimental validation CFD model scan be extremely misleading as a basis for design and operation decisions.

  19. Preliminary studies of coolant by-pass flows in a prismatic very high temperature reactor using computational fluid dynamics

    SciTech Connect (OSTI)

    Hiroyuki Sato; Richard Johnson; Richard Schultz

    2009-09-01T23:59:59.000Z

    Three dimensional computational fluid dynamic (CFD) calculations of a typical prismatic very high temperature gas-cooled reactor (VHTR) were conducted to investigate the influence of gap geometry on flow and temperature distributions in the reactor core using commercial CFD code FLUENT. Parametric calculations changing the gap width in a whole core length model of fuel and reflector columns were performed. The simulations show the effects of core by-pass flows in the heated core region by comparing results for several gap widths including zero gap width. The calculation results underline the importance of considering inter-column gap width for the evaluation of maximum fuel temperatures and temperature gradients in fuel blocks. In addition, it is shown that temperatures of core outlet flow from gaps and channels are strongly affected by the gap width of by-pass flow in the reactor core.

  20. Simulation studies of slow dynamics of hydration water in lysozyme : hydration level dependence and comparison with experiment using new time domain analysis

    E-Print Network [OSTI]

    Kim, Chansoo, S.M. Massachusetts Institute of Technology

    2008-01-01T23:59:59.000Z

    A series of Molecular Dynamics (MD) simulations using the GROMACS® package has been performed in this thesis. It is used to mimic and simulate the hydration water in Lysozyme with three different hydration levels (h = 0.3, ...

  1. A comparison of crystalline and molten structures of zirconolite (CaZrTi?O?), a potential plutonium wasteform medium, by molecular dynamics simulation and topological analysis

    E-Print Network [OSTI]

    Rich, Sarah Celeste

    2008-01-01T23:59:59.000Z

    Molecular dynamics simulations of the ceramic compound zirconolite (CaZrTi?O?), a potential crystalline wasteform host for plutonium, were carried out for ideal and experimental crystalline forms and a simulated molten ...

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

    SciTech Connect (OSTI)

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

    2014-07-01T23:59:59.000Z

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

  3. HDL surface lipids mediate CETP binding as revealed by electron microscopy and molecular dynamics simulation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zhang, Meng; Charles, River; Tong, Huimin; Zhang, Lei; Patel, Mili; Wang, Francis; Rames, Matthew J.; Ren, Amy; Rye, Kerry-Anne; Qiu, Xiayang; et al

    2015-03-04T23:59:59.000Z

    Cholesteryl ester transfer protein (CETP) mediates the transfer of cholesterol esters (CE) from atheroprotective high-density lipoproteins (HDL) to atherogenic low-density lipoproteins (LDL). CETP inhibition has been regarded as a promising strategy for increasing HDL levels and subsequently reducing the risk of cardiovascular diseases (CVD). Although the crystal structure of CETP is known, little is known regarding how CETP binds to HDL. Here, we investigated how various HDL-like particles interact with CETP by electron microscopy and molecular dynamics simulations. Results showed that CETP binds to HDL via hydrophobic interactions rather than protein-protein interactions. The HDL surface lipid curvature generates a hydrophobicmore »environment, leading to CETP hydrophobic distal end interaction. This interaction is independent of other HDL components, such as apolipoproteins, cholesteryl esters and triglycerides. Thus, disrupting these hydrophobic interactions could be a new therapeutic strategy for attenuating the interaction of CETP with HDL.« less

  4. Accelerating Dissipative Particle Dynamics Simulations on GPUs: Algorithms, Numerics and Applications

    E-Print Network [OSTI]

    Tang, Yu-Hang

    2013-01-01T23:59:59.000Z

    We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achieves 10-30 times speedup on a single GPU over 16 CPU cores and almost linear weak scaling across a thousand nodes. A unified framework is developed within which the efficient generation of the neighbor list and maintaining particle data locality are addressed. Our algorithm generates strictly ordered neighbor lists in parallel, while the construction is deterministic and makes no use of atomic operations or sorting. Such neighbor list leads to optimal data loading efficiency when combined with a two-level particle reordering scheme. A faster in situ generation scheme for Gaussian random numbers is proposed using precomputed binary signatures. We designed custom transcendental functions that are fast and accurate for evaluating the pairwise interaction. The correctness and accuracy of the code is verified through a set of test cases ...

  5. Molecular dynamics simulations of grain boundary thermal resistance in UO2

    SciTech Connect (OSTI)

    Tianyi Chen; Di Chen; Bulent H. Sencer; Lin Shao

    2014-09-01T23:59:59.000Z

    By means of molecular dynamics (MD) simulations, we have calculated Kaptiza resistance of UO2 with or without radiation damage. For coincident site lattice boundaries of different configurations, the boundary thermal resistance of unirradiated UO2 can be well described by a parameter-reduced formula by using boundary energies as variables. We extended the study to defect-loaded UO2 by introducing damage cascades in close vicinity to the boundaries. Following cascade annealing and defect migrations towards grain boundaries, the boundary energy increases and so does Kaptiza resistance. The correlations between these two still follow the same formula extracted from the unirradiated UO2. The finding will benefit multi-scale modeling of UO2 thermal properties under extreme radiation conditions by combining effects from boundary configurations and damage levels.

  6. Synchronized molecular-dynamics simulation for the thermal lubrication of a polymeric liquid between parallel plates

    E-Print Network [OSTI]

    Yasuda, Shugo

    2015-01-01T23:59:59.000Z

    The Synchronized Molecular-Dynamics simulation which was recently proposed by authors [Phys. Rev. X {\\bf 4}, 041011 (2014)] is applied to the analysis of polymer lubrication between parallel plates. The rheological properties, conformational change of polymer chains, and temperature rise due to the viscous heating are investigated with changing the values of thermal conductivity of the polymeric liquid. It is found that at a small applied shear stress on the plate, the temperature of polymeric liquid only slightly increases in inverse proportion to the thermal conductivity and the apparent viscosity of polymeric liquid is not much affected by changing the thermal conductivity. However, at a large shear stress, the transitional behaviors of the polymeric liquid occur due to the interplay of the shear deformation and viscous heating by changing the thermal conductivity. This transition is characterized by the Nahme-Griffith number $Na$ which is defined as the ratio of the viscous heating to the thermal conducti...

  7. Molecular dynamics simulations of oscillatory Couette flows with slip boundary conditions

    E-Print Network [OSTI]

    Priezjev, Nikolai V

    2012-01-01T23:59:59.000Z

    The effect of interfacial slip on steady-state and time-periodic flows of monatomic liquids is investigated using non-equilibrium molecular dynamics simulations. The fluid phase is confined between atomically smooth rigid walls, and the fluid flows are induced by moving one of the walls. In steady shear flows, the slip length increases almost linearly with shear rate. We found that the velocity profiles in oscillatory flows are well described by the Stokes flow solution with the slip length that depends on the local shear rate. Interestingly, the rate dependence of the slip length obtained in steady shear flows is recovered when the slip length in oscillatory flows is plotted as a function of the local shear rate magnitude. For both types of flows, the friction coefficient at the liquid-solid interface correlates well with the structure of the first fluid layer near the solid wall.

  8. Molecular dynamics simulations of oscillatory Couette flows with slip boundary conditions

    E-Print Network [OSTI]

    Nikolai V. Priezjev

    2012-08-27T23:59:59.000Z

    The effect of interfacial slip on steady-state and time-periodic flows of monatomic liquids is investigated using non-equilibrium molecular dynamics simulations. The fluid phase is confined between atomically smooth rigid walls, and the fluid flows are induced by moving one of the walls. In steady shear flows, the slip length increases almost linearly with shear rate. We found that the velocity profiles in oscillatory flows are well described by the Stokes flow solution with the slip length that depends on the local shear rate. Interestingly, the rate dependence of the slip length obtained in steady shear flows is recovered when the slip length in oscillatory flows is plotted as a function of the local shear rate magnitude. For both types of flows, the friction coefficient at the liquid-solid interface correlates well with the structure of the first fluid layer near the solid wall.

  9. Solvent Electrostriction Driven Peptide Folding revealed by Quasi-Gaussian Entropy Theory and Molecular Dynamics Simulation

    SciTech Connect (OSTI)

    Noe, F [University of Heidelberg; Daidone, Isabella [University of Heidelberg; Smith, Jeremy C [ORNL; DiNola, Alfredo [University of Rome; Amadei, Andrea [University of Rome 'Tor Vergata', Rome, Italy

    2008-06-01T23:59:59.000Z

    A quantitative understanding of the complex relationship between microscopic structure and the thermodynamics driving peptide and protein folding is a major goal of biophysical chemistry. Here, we present a methodology comprising the use of an extended quasi-Gaussian entropy theory parametrized using molecular dynamics simulation that provides a complete description of the thermodynamics of peptide conformational states. The strategy is applied to analyze the conformational thermodynamics of MR121-GSGSW, a peptide well characterized in experimental studies. The results demonstrate that the extended state of the peptide possesses the lowest partial molar entropy. The origin of this entropy decrease is found to be in the increase of the density and orientational order of the hydration water molecules around the peptide, induced by the 'unfolding'. While such a reduction of the configurational entropy is usually associated with the hydrophobic effect, it is here found to be mainly due to the interaction of the solute charges with the solvent, that is, electrostriction.

  10. Solvent Electrostriction-Driven Peptide Folding Revealed by Quasi Gaussian Entropy Theory and Molecular Dynamics Simulation

    SciTech Connect (OSTI)

    Noe, F [University of Heidelberg; Daidone, Isabella [University of Heidelberg; Smith, Jeremy C [ORNL; DiNola, Alfredo [University of Rome; Amadei, Andrea [University of Rome 'Tor Vergata', Rome, Italy

    2008-08-01T23:59:59.000Z

    A quantitative understanding of the complex relationship between microscopic structure and the thermodynamics driving peptide and protein folding is a major goal of biophysical chemistry. Here, we present a methodology comprising the use of an extended quasi-Gaussian entropy theory parametrized using molecular dynamics simulation that provides a complete description of the thermodynamics of peptide conformational states. The strategy is applied to analyze the conformational thermodynamics of MR121-GSGSW, a peptide well characterized in experimental studies. The results demonstrate that the extended state of the peptide possesses the lowest partial molar entropy. The origin of this entropy decrease is found to be in the increase of the density and orientational order of the hydration water molecules around the peptide, induced by the 'unfolding'. While such a reduction of the configurational entropy is usually associated with the hydrophobic effect, it is here found to be mainly due to the interaction of the solute charges with the solvent, that is, electrostriction.

  11. Molecular Dynamics Simulation of Semiflexible Polyampholyte Brushes - The Effect of Charged Monomers Sequence

    E-Print Network [OSTI]

    M. Baratlo; H. Fazli

    2009-03-15T23:59:59.000Z

    Planar brushes formed by end-grafted semiflexible polyampholyte chains, each chain containing equal number of positively and negatively charged monomers is studied using molecular dynamics simulations. Keeping the length of the chains fixed, dependence of the average brush thickness and equilibrium statistics of the brush conformations on the grafting density and the salt concentration are obtained with various sequences of charged monomers. When similarly charged monomers of the chains are arranged in longer blocks, the average brush thickness is smaller and dependence of brush properties on the grafting density and the salt concentration is stronger. With such long blocks of similarly charged monomers, the anchored chains bond to each other in the vicinity of the grafting surface at low grafting densities and buckle toward the grafting surface at high grafting densities.

  12. Polymer segregation under confinement: Free energy calculations and segregation dynamics simulations

    E-Print Network [OSTI]

    James M. Polson; Logan G. Montgomery

    2014-10-09T23:59:59.000Z

    Monte Carlo simulations are used to study the behavior of two polymers under confinement in a cylindrical tube. Each polymer is modeled as a chain of hard spheres. We measure the free energy of the system, F, as a function of the distance between the centers of mass of the polymers, lambda, and examine the effects on the free energy functions of varying the channel diameter D and length L, as well as the polymer length N and bending rigidity, kappa. For infinitely long cylinders, F is a maximum at lambda=0, and decreases with lambda until the polymers are no longer in contact. For flexible chains, the polymers overlap along the cylinder for low lambda, while above some critical value of lambda they are longitudinally compressed and non-overlapping while still in contact. We find that the free energy barrier height, scales as Delta F/k_BT~ND^{-1.93+/-0.01}. In addition, the overlap free energy scales as F/k_BT=Nf(lambda/N;D), where f is a function parameterized by D. For channels of finite L, the free energy barrier height increases with increasing confinement aspect ratio L/D at fixed volume fraction phi, and it decreases with increasing phi at fixed L/D. Increasing the polymer bending rigidity kappa monotonically reduces the overlap free energy. For strongly confined systems, F varies linearly with lambda with a slope that scales as F'(lambda)~-k_BT D^{-beta} P^{-alpha}, where beta approx 2 and alpha approx 0.37 for N=200 chains. These exponent values deviate slightly from those predicted using a simple model, possibly due to insufficiently satisfying the conditions defining the Odijk regime. Finally, we use Monte Carlo dynamics simulations to examine polymer segregation dynamics for fully flexible chains and observe segregation rates that decrease with decreasing entropic force magnitude. The polymers are not conformationally relaxed at later times during segregation.

  13. Gnie mcanique Using the NSMB CFD solver to Compute Dynamic

    E-Print Network [OSTI]

    Lausanne, Ecole Polytechnique Fédérale de

    Sylvain Gallay Supervisors Dr. Mark Sawley Acknowledgements Dr. Mark Sawley Dr Jan B. Vos Dr. Mark Sawley

  14. V European Conference on Computational Fluid Dynamics ECCOMAS CFD 2010

    E-Print Network [OSTI]

    Abgrall, Rémi

    QUANTIFICATION OF SHOCKED FLOWS, COMPARISON WITH A NON-INTRUSIVE POLYNOMIAL CHAOS METHOD R. Abgrall , P) in the context of compressible inviscid flows. More specifically, we aim at comparing a well documented non-intrusive in some details the method recently proposed in [1]; Section 3 reviews the non-intrusive Polynomial Chaos

  15. V European Conference on Computational Fluid Dynamics ECCOMAS CFD 2010

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    QUANTIFICATION OF SHOCKED FLOWS, COMPARISON WITH A NON-INTRUSIVE POLYNOMIAL CHAOS METHOD R. Abgrall , P) in the context of compressible inviscid flows. More specifically, we aim at comparing a well documented non-intrusive proposed in [?]; Section 3 reviews the non-intrusive Polynomial Chaos approach also employed in this study

  16. Statechart Simulator for Modeling Architectural Dynamics1 Alexander Egyed Dave Wile

    E-Print Network [OSTI]

    Egyed, Alexander

    support for simulation. For instance, Darwin/LTSA [10,11] provides a simulator for executing labeled

  17. PIV Uncertainty Methodologies for CFD Code Validation at the MIR Facility

    SciTech Connect (OSTI)

    Piyush Sabharwall; Richard Skifton; Carl Stoots; Eung Soo Kim; Thomas Conder

    2013-12-01T23:59:59.000Z

    Currently, computational fluid dynamics (CFD) is widely used in the nuclear thermal hydraulics field for design and safety analyses. To validate CFD codes, high quality multi dimensional flow field data are essential. The Matched Index of Refraction (MIR) Flow Facility at Idaho National Laboratory has a unique capability to contribute to the development of validated CFD codes through the use of Particle Image Velocimetry (PIV). The significance of the MIR facility is that it permits non intrusive velocity measurement techniques, such as PIV, through complex models without requiring probes and other instrumentation that disturb the flow. At the heart of any PIV calculation is the cross-correlation, which is used to estimate the displacement of particles in some small part of the image over the time span between two images. This image displacement is indicated by the location of the largest peak. In the MIR facility, uncertainty quantification is a challenging task due to the use of optical measurement techniques. Currently, this study is developing a reliable method to analyze uncertainty and sensitivity of the measured data and develop a computer code to automatically analyze the uncertainty/sensitivity of the measured data. The main objective of this study is to develop a well established uncertainty quantification method for the MIR Flow Facility, which consists of many complicated uncertainty factors. In this study, the uncertainty sources are resolved in depth by categorizing them into uncertainties from the MIR flow loop and PIV system (including particle motion, image distortion, and data processing). Then, each uncertainty source is mathematically modeled or adequately defined. Finally, this study will provide a method and procedure to quantify the experimental uncertainty in the MIR Flow Facility with sample test results.

  18. National Ignition Facility computational fluid dynamics modeling and light fixture case studies

    SciTech Connect (OSTI)

    Martin, R.; Bernardin, J.; Parietti, L.; Dennison, B.

    1998-02-01T23:59:59.000Z

    This report serves as a guide to the use of computational fluid dynamics (CFD) as a design tool for the National Ignition Facility (NIF) program Title I and Title II design phases at Lawrence Livermore National Laboratory. In particular, this report provides general guidelines on the technical approach to performing and interpreting any and all CFD calculations. In addition, a complete CFD analysis is presented to illustrate these guidelines on a NIF-related thermal problem.

  19. Quantify Water Extraction by TBP/Dodecane via Molecular Dynamics Simulations

    SciTech Connect (OSTI)

    Khomami, Bamin [Univ. of Tennessee, Knoxville, TN (United States); Cui, Shengting [Univ. of Tennessee, Knoxville, TN (United States); de Almeida, Valmor F. [Oak Ridge National Lab., Oak Ridge, TN (United States); Felker, Kevin [Oak Ridge National Lab., Oak Ridge, TN (United States)

    2013-05-16T23:59:59.000Z

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

  20. Dynamic Simulation of Shipping Package Subjected to Torque Load and Sequential Impacts

    SciTech Connect (OSTI)

    Wu, T

    2006-04-17T23:59:59.000Z

    A numerical technique has been developed to simulate the structural responses of radioactive material packaging components requiring closure-tightening torque to the scenarios of the hypothetical accident conditions (HAC) defined in the Code of Federal Regulations Title 10 part 71 (10CFR 71). A rigorous solution to this type of problem poses a considerable mathematical challenge. Conventional methods for evaluating the residue stresses due to the torque load are either inaccurate or not applicable to dynamic analyses. In addition, the HAC events occur sequentially and the cumulative damage to the package needs to be evaluated. Commonly, individual HAC events are analyzed separately and the cumulative damage is not addressed. As a result, strict compliance of the package with the requirements specified in 10CFR 71 is usually demonstrated by physical testing. The proposed technique utilizes the combination of kinematic constraints, rigid-body motions and structural deformations to overcome some of the difficulties encountered in modeling the effect of cumulative damage in numerical solutions. The analyses demonstrating use of this technique were performed to determine the cumulative damage of torque preload, a 30-foot drop, a 30-foot dynamic crush and a 40-inch free fall onto a mild steel pipe.

  1. Experiment and Simulation of Dynamic Voltage Regulation in Multiple Distributed Energy Resources Systems

    SciTech Connect (OSTI)

    Xu, Yan [ORNL; Li, Fangxing [ORNL; Kueck, John D [ORNL; Rizy, D Tom [ORNL

    2007-01-01T23:59:59.000Z

    Distributed energy (DE) resources are power sources located near load centers and equipped with power electronics converters to interface with the grid, therefore it is feasible for DE to provide reactive power (along with active power) locally for dynamic voltage regulation. In this paper, a synchronous condenser and a microturbine with an inverter interface are implemented in parallel in a distribution system to regulate the local voltage. Developed voltage control schemes for the inverter and the synchronous condenser are presented. Experimental results show that both the inverter and the synchronous condenser can regulate the local voltage instantaneously although the dynamic response of the inverter is much faster than the synchronous condenser. In a system with multiple DEs performing local voltage regulation, the interaction between the DEs is studied. The simulation results show the relationship between the voltages in the system and the reactive power required for the voltage regulation. Also, integrated voltage regulation (multiple DEs performing voltage regulation) can increase the voltage regulation capability of DEs and reduce the capital and operating costs.

  2. Properties of liquid clusters in large-scale molecular dynamics nucleation simulations

    SciTech Connect (OSTI)

    Angélil, Raymond; Diemand, Jürg [Institute for Theoretical Physics, University of Zurich, 8057 Zurich (Switzerland)] [Institute for Theoretical Physics, University of Zurich, 8057 Zurich (Switzerland); Tanaka, Kyoko K.; Tanaka, Hidekazu [Institute of Low Temperature Science, Hokkaido University, Sapporo 060-0819 (Japan)] [Institute of Low Temperature Science, Hokkaido University, Sapporo 060-0819 (Japan)

    2014-02-21T23:59:59.000Z

    We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with 10{sup 9} atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent statistics for cluster properties over a wide range of cluster sizes. The nucleation rates, cluster growth rates, and size distributions are presented in Diemand et al. [J. Chem. Phys. 139, 74309 (2013)], while this paper analyses the properties of the clusters. We explore the cluster temperatures, density profiles, potential energies, and shapes. A thorough understanding of the properties of the clusters is crucial to the formulation of nucleation models. Significant latent heat is retained by stable clusters, by as much as ?kT = 0.1? for clusters with size i = 100. We find that the clusters deviate remarkably from spherical—with ellipsoidal axis ratios for critical cluster sizes typically within b/c = 0.7 ± 0.05 and a/c = 0.5 ± 0.05. We examine cluster spin angular momentum, and find that it plays a negligible role in the cluster dynamics. The interfaces of large, stable clusters are thinner than planar equilibrium interfaces by 10%?30%. At the critical cluster size, the cluster central densities are between 5% and 30% lower than the bulk liquid expectations. These lower densities imply larger-than-expected surface areas, which increase the energy cost to form a surface, which lowers nucleation rates.

  3. Many-body dissipative particle dynamics simulation of liquid/vapor and liquid/solid interactions

    SciTech Connect (OSTI)

    Arienti, Marco; Pan, Wenxiao; Li, Xiaoyi; Karniadakis, George E.

    2011-05-27T23:59:59.000Z

    The combination of short-range repulsive and long-range attractive forces in Many-body Dissipative Particle Dynamics (MDPD) is examined at a vapor/liquid and liquid/solid interface. Based on the radial distribution of the virial pressure in a drop at equilibrium, a systematic study is carried out to characterize the sensitivity of the surface tension coefficient with respect to the inter-particle interaction parameters. For the first time, this study highlights the approximately cubic dependence of the surface tension coefficient on the bulk density of the fluid. In capillary flow, MDPD solutions are shown to satisfy the condition on the wavelength of an axial disturbance leading to the pinch-off of a cylindrical liquid thread. Correctly, no pinch-off occurs below the cutoff wavelength. MDPD is augmented by a set of bell-shaped weight functions to model interaction with a solid wall. There, hydrophilic and hydrophobic behaviors, including the occurrence of slip in the latter, are reproduced using a modification in the weight function that avoids particle clustering. Finally, the dynamics of droplets entering an inverted Y-shaped fracture junction is correctly captured in simulations parameterized by the Bond number, proving the flexibility of MDPD in modeling interface-dominated flows.

  4. Molecular Dynamics Simulation of Cascade-Induced Ballistic Helium Resolutioning from Bubbles in Iron

    SciTech Connect (OSTI)

    Stoller, Roger E [ORNL] [ORNL

    2013-01-01T23:59:59.000Z

    Molecular dynamics simulations have been used to assess the ability of atomic displacement cascades to eject helium from small bubbles in iron. This study of the ballistic resolutioning mechanism employed a recently-developed Fe-He interatomic potential in concert with an iron potential developed by Ackland and co-workers. The primary variables examined were: irradiation temperature (100 and 600K), cascade energy (5 and 20 keV), bubble radius (0.5 and 1.0 nm), and He-to-vacancy ratio in the bubble (0.25, 0.5 and 1.0). Systematic trends were observed for each of these variables. For example, ballistic resolutioning leads to a greater number of helium atoms being displaced from larger bubbles and from bubbles that have a higher He/vacancy ratio (bubble pressure). He resolutioning was reduced at 600K relative to 100K, and for 20 keV cascades relative to 5 keV cascades. Overall, the results indicate a modest level of He removal by ballistic resolutioning. The results can be used to provide guidance in selection of a resolution parameter that can be employed in cluster dynamics models to predict the bubble size distribution that evolves under irradiation.

  5. The Global Nuclear Futures Model: A Dynamic Simulation Tool for Energy Strategies

    SciTech Connect (OSTI)

    Bixler, N.E. [Sandia National Laboratories, Albuquerque, NM 87185-0748 (United States)

    2002-07-01T23:59:59.000Z

    The Global Nuclear Futures Model (GNFM) is a dynamic simulation tool that provides an integrated framework to model key aspects of nuclear energy, nuclear materials storage and disposition, global nuclear materials management, and nuclear proliferation risk. It links nuclear energy and other energy shares dynamically to greenhouse gas emissions and twelve other measures of environmental impact. It presents historical data from 1990 to 2000 and extrapolates energy demand through the year 2050. More specifically, it contains separate modules for energy, the nuclear fuel cycle front end, the nuclear fuel cycle back end, defense nuclear materials, environmental impacts, and measures of the potential for nuclear proliferation. It is globally integrated but also breaks out five regions of the world so that environmental impacts and nuclear proliferation concerns can be evaluated on a regional basis. The five regions are the United States of America (USA), The Peoples Republic of China (China), the former Soviet Union (FSU), the OECD nations excluding the USA, and the rest of the world (ROW). (author)

  6. Integration Schemes for Dissipative Particle Dynamics Simulations: From Softly Interacting Systems Towards Hybrid Models

    E-Print Network [OSTI]

    Ilpo Vattulainen; Mikko Karttunen; Gerhard Besold; J. M. Polson

    2002-11-15T23:59:59.000Z

    We examine the performance of various commonly used integration schemes in dissipative particle dynamics simulations. We consider this issue using three different model systems, which characterize a variety of different conditions often studied in simulations. Specifically we clarify the performance of integration schemes in hybrid models, which combine microscopic and meso-scale descriptions of different particles using both soft and hard interactions. We find that in all three model systems many commonly used integrators may give rise to surprisingly pronounced artifacts in physical observables such as the radial distribution function, the compressibility, and the tracer diffusion coefficient. The artifacts are found to be strongest in systems, where interparticle interactions are soft and predominated by random and dissipative forces, while in systems governed by conservative interactions the artifacts are weaker. Our results suggest that the quality of any integration scheme employed is crucial in all cases where the role of random and dissipative forces is important, including hybrid models where the solvent is described in terms of soft potentials.

  7. Compositional Control of Surface Oxides on Metal Alloys using Photons: Dynamic Simulations and Experiments

    SciTech Connect (OSTI)

    Chang, C.; Sankaranarayanan, S; Ruzmetov, D; Engelhard, M; Kaxiras, E; Ramanathan, S

    2010-01-01T23:59:59.000Z

    We report on the ability to modify the structure and composition of ultrathin oxides grown on Ni and Ni-Al alloy surfaces at room temperature utilizing photon illumination. We find that the nickel-oxide formation is enhanced in the case of oxidation under photo-excitation. The enhanced oxidation kinetics of nickel in 5% Ni-Al alloy is corroborated by experimental and simulation studies of natural and photon-assisted oxide growth on pure Ni(100) surfaces. In case of pure Ni substrates, combined x-ray photoelectron spectroscopy analysis, and atomic force microscope current mapping support the deterministic role of the structure of nickel passive-oxide films on their nanoscale corrosion resistance. Atomistic simulations involving dynamic charge transfer predict that the applied electric field overcomes the activation-energy barrier for ionic migration, leading to enhanced oxygen incorporation into the oxide, enabling us to tune the mixed-oxide composition at atomic length scales. Atomic scale control of ultrathin oxide structure and morphology in the case of pure substrates as well as compositional tuning of complex oxide in the case of alloys leads to excellent passivity as verified from potentiodynamic polarization experiments.

  8. BEAM DYNAMICS SIMULATIONS OF SARAF ACCELERATOR INCLUDING ERROR PROPAGATION AND IMPLICATIONS FOR THE EURISOL DRIVER

    E-Print Network [OSTI]

    J. Rodnizki, D. Berkovits, K. Lavie, I. Mardor, A. Shor and Y. Yanay (Soreq NRC, Yavne), K. Dunkel, C. Piel (ACCEL, Bergisch Gladbach), A. Facco (INFN/LNL, Legnaro, Padova), V. Zviagintsev (TRIUMF, Vancouver)

    AbstractBeam dynamics simulations of SARAF (Soreq Applied Research Accelerator Facility) superconducting RF linear accelerator have been performed in order to establish the accelerator design. The multi-particle simulation includes 3D realistic electromagnetic field distributions, space charge forces and fabrication, misalignment and operation errors. A 4 mA proton or deuteron beam is accelerated up to 40 MeV with a moderated rms emittance growth and a high real-estate gradient of 2 MeV/m. An envelope of 40,000 macro-particles is kept under a radius of 1.1 cm, well below the beam pipe bore radius. The accelerator design of SARAF is proposed as an injector for the EURISOL driver accelerator. The Accel 176 MHZ ?0=0.09 and ?0=0.15 HWR lattice was extended to 90 MeV based on the LNL 352 MHZ ?0=0.31 HWR. The matching between both lattices ensures smooth transition and the possibility to extend the accelerator to the required EURISOL ion energy.

  9. Molecular Dynamics Simulations of Uranyl and Uranyl Carbonate Adsorption at Alumino-silicate Surfaces

    SciTech Connect (OSTI)

    Kerisit, Sebastien N.; Liu, Chongxuan

    2014-03-03T23:59:59.000Z

    Adsorption at mineral surfaces is a critical factor controlling the mobility of uranium(VI) in aqueous environments. Therefore, molecular dynamics (MD) simulations were performed to investigate uranyl(VI) adsorption onto two neutral alumino-silicate surfaces, namely the orthoclase (001) surface and the octahedral aluminum sheet of the kaolinite (001) surface. Although uranyl preferentially adsorbed as a bi-dentate innersphere complex on both surfaces, the free energy of adsorption at the orthoclase surface (-15 kcal mol-1) was significantly more favorable than that at the kaolinite surface (-3 kcal mol-1), which was attributed to differences in surface functional groups and to the ability of the orthoclase surface to dissolve a surface potassium ion upon uranyl adsorption. The structures of the adsorbed complexes compared favorably with X-ray absorption spectroscopy results. Simulations of the adsorption of uranyl complexes with up to three carbonate ligands revealed that uranyl complexes coordinated to up to 2 carbonate ions are stable on the orthoclase surface whereas uranyl carbonate surface complexes are unfavored at the kaolinite surface. Combining the MD-derived equilibrium adsorption constants for orthoclase with aqueous equilibrium constants for uranyl carbonate species indicates the presence of adsorbed uranium complexes with one or two carbonates in alkaline conditions, in support of current uranium(VI) surface complexation models.

  10. Molecular dynamics simulations of intergranular fracture in UO2 with nine empirical interatomic potentials

    SciTech Connect (OSTI)

    Yongfeng Zhang; Paul C Millett; Michael R Tonks; Xian-Ming Bai; S Bulent Biner

    2014-09-01T23:59:59.000Z

    The intergranular fracture behavior of UO2 was studied using molecular dynamics simulations with a bicrystal model. The anisotropic fracture behavior due to the different grain boundary characters was investigated with the View the MathML source symmetrical tilt S5 and the View the MathML source symmetrical tilt S3 ({1 1 1} twin) grain boundaries. Nine interatomic potentials, seven rigid-ion plus two core–shell ones, were utilized to elucidate possible potential dependence. Initiating from a notch, crack propagation along grain boundaries was observed for most potentials. The S3 boundary was found to be more prone to fracture than the S5 one, indicated by a lower energy release rate associated with the former. However, some potential dependence was identified on the existence of transient plastic deformation at crack tips, and the results were discussed regarding the relevant material properties including the excess energies of metastable phases and the critical energy release rate for intergranular fracture. In general, local plasticity at crack tips was observed in fracture simulations with potentials that predict low excess energies for metastable phases and high critical energy release rates for intergranular fracture.

  11. Ratcheted molecular-dynamics simulations identify efficiently the transition state of protein folding

    E-Print Network [OSTI]

    Guido Tiana; Carlo Camilloni

    2012-07-05T23:59:59.000Z

    The atomistic characterization of the transition state is a fundamental step to improve the understanding of the folding mechanism and the function of proteins. From a computational point of view, the identification of the conformations that build out the transition state is particularly cumbersome, mainly because of the large computational cost of generating a statistically-sound set of folding trajectories. Here we show that a biasing algorithm, based on the physics of the ratchet-and-pawl, can be used to identify efficiently the transition state. The basic idea is that the algorithmic ratchet exerts a force on the protein when it is climbing the free-energy barrier, while it is inactive when it is descending. The transition state can be identified as the point of the trajectory where the ratchet changes regime. Besides discussing this strategy in general terms, we test it within a protein model whose transition state can be studied independently by plain molecular dynamics simulations. Finally, we show its power in explicit-solvent simulations, obtaining and characterizing a set of transition--state conformations for ACBP and CI2.

  12. Dynamic simulation of 10 kW Brayton cryocooler for HTS cable

    SciTech Connect (OSTI)

    Chang, Ho-Myung; Park, Chan Woo [Hong Ik University, Department of Mechanical Engineering, Seoul, 121-791 (Korea, Republic of); Yang, Hyung Suk; Hwang, Si Dole [KEPCO Research Institute, Daejeon, 305-760 (Korea, Republic of)

    2014-01-29T23:59:59.000Z

    Dynamic simulation of a Brayton cryocooler is presented as a partial effort of a Korean governmental project to develop 1?3 km HTS cable systems at transmission level in Jeju Island. Thermodynamic design of a 10 kW Brayton cryocooler was completed, and a prototype construction is underway with a basis of steady-state operation. This study is the next step to investigate the transient behavior of cryocooler for two purposes. The first is to simulate and design the cool-down process after scheduled or unscheduled stoppage. The second is to predict the transient behavior following the variation of external conditions such as cryogenic load or outdoor temperature. The detailed specifications of key components, including plate-fin heat exchangers and cryogenic turbo-expanders are incorporated into a commercial software (Aspen HYSYS) to estimate the temporal change of temperature and flow rate over the cryocooler. An initial cool-down scenario and some examples on daily variation of cryocooler are presented and discussed, aiming at stable control schemes of a long cable system.

  13. Petascale, Adaptive CFD | Argonne Leadership Computing Facility

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    demonstrated to restore and maintain flow attachment and reduce vibrations in wind turbine blades during dynamic pitch, thereby reducing unsteady loads on gearboxes that are...

  14. Dynamical Downscaling of GCM Simulations: Toward the Improvement of Forecast Bias over California

    SciTech Connect (OSTI)

    Chin, H S

    2008-09-24T23:59:59.000Z

    The effects of climate change will mostly be felt on local to regional scales. However, global climate models (GCMs) are unable to produce reliable climate information on the scale needed to assess regional climate-change impacts and variability as a result of coarse grid resolution and inadequate model physics though their capability is improving. Therefore, dynamical and statistical downscaling (SD) methods have become popular methods for filling the gap between global and local-to-regional climate applications. Recent inter-comparison studies of these downscaling techniques show that both downscaling methods have similar skill in simulating the mean and variability of present climate conditions while they show significant differences for future climate conditions (Leung et al., 2003). One difficulty with the SD method is that it relies on predictor-predict and relationships, which may not hold in future climate conditions. In addition, it is now commonly accepted that the dynamical downscaling with the regional climate model (RCM) is more skillful at the resolving orographic climate effect than the driving coarser-grid GCM simulations. To assess the possible societal impacts of climate changes, many RCMs have been developed and used to provide a better projection of future regional-scale climates for guiding policies in economy, ecosystem, water supply, agriculture, human health, and air quality (Giorgi et al., 1994; Leung and Ghan, 1999; Leung et al., 2003; Liang et al., 2004; Kim, 2004; Duffy et al., 2006). Although many regional climate features, such as seasonal mean and extreme precipitation have been successfully captured in these RCMs, obvious biases of simulated precipitation remain, particularly the winter wet bias commonly seen in mountain regions of the Western United States. The importance of regional climate research over California is not only because California has the largest population in the nation, but California has one of the most sophisticated water collection and distribution systems in the world. Therefore, adapting California's water management system to climate change presents significant challenges. Besides, the strong scale interaction between atmospheric circulation and topography in this region provides a challenging testbed for RCMs. Thus, the success of California winter precipitation forecast over mountains would greatly help develop a reliable water management system to adapt to climate change.

  15. Hypermolecular dynamics simulations of monovacancy X.M. Duan *, D.Y. Sun, X.G. Gong

    E-Print Network [OSTI]

    Gong, Xingao

    Hypermolecular dynamics simulations of monovacancy diusion X.M. Duan *, D.Y. Sun, X.G. Gong@theory.issp.ac.cn (X.M. Duan), dysun@theory.issp.ac.cn (D.Y. Sun), gong@theory.issp.ac.cn (X.G. Gong). 0927 of moving at- oms, which prohibits application to large systems. Very recently, Gong and Wilkins [17

  16. THE JOURNAL OF CHEMICAL PHYSICS 138, 244310 (2013) Molecular dynamics simulations for CO2 spectra. IV. Collisional line-mixing

    E-Print Network [OSTI]

    Boyer, Edmond

    2013-01-01T23:59:59.000Z

    atmosphere of Venus (about 96.5% of CO2) where the pressure is high (up to 90 bar). Similarly, narrow involving CO2 with a few for the pure gas in the infrared at high pressure12­17 and Raman Q branches.4THE JOURNAL OF CHEMICAL PHYSICS 138, 244310 (2013) Molecular dynamics simulations for CO2 spectra

  17. A molecular dynamics simulation of the melting points and glass transition temperatures of myo-and neo-inositol

    E-Print Network [OSTI]

    de Gispert, Adrià

    A molecular dynamics simulation of the melting points and glass transition temperatures of myo transition temperature are calculated for myo- and neo-inositol, using the condensed-phase optimized temperatures for myo- and neo-inositol also compare very well to the experimentally obtained data. The glass

  18. Molecular Dynamics Simulation of Heat Transfer Issues of Nanotubes. > Yasuhiro Igarashi, Yuki Taniguchi, Yasushi Shibuta and Shigeo Maruyama

    E-Print Network [OSTI]

    Maruyama, Shigeo

    Molecular Dynamics Simulation of Heat Transfer Issues of Nanotubes. ·> Yasuhiro Igarashi, Yuki 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Heat transfer between single-walled carbon nanotubes, which was 0.105 µm. In other words, when the length of SWNT is 0.105 µm, the radial heat transfer

  19. Structural relaxation of polydisperse hard spheres: comparison of the mode-coupling theory to a Langevin dynamics simulation

    E-Print Network [OSTI]

    F. Weysser; A. M. Puertas; M. Fuchs; Th. Voigtmann

    2010-10-15T23:59:59.000Z

    We analyze the slow, glassy structural relaxation as measured through collective and tagged-particle density correlation functions obtained from Brownian dynamics simulations for a polydisperse system of quasi-hard spheres in the framework of the mode-coupling theory of the glass transition (MCT). Asymptotic analyses show good agreement for the collective dynamics when polydispersity effects are taken into account in a multi-component calculation, but qualitative disagreement at small $q$ when the system is treated as effectively monodisperse. The origin of the different small-$q$ behaviour is attributed to the interplay between interdiffusion processes and structural relaxation. Numerical solutions of the MCT equations are obtained taking properly binned partial static structure factors from the simulations as input. Accounting for a shift in the critical density, the collective density correlation functions are well described by the theory at all densities investigated in the simulations, with quantitative agreement best around the maxima of the static structure factor, and worst around its minima. A parameter-free comparison of the tagged-particle dynamics however reveals large quantiative errors for small wave numbers that are connected to the well-known decoupling of self-diffusion from structural relaxation and to dynamical heterogeneities. While deviations from MCT behaviour are clearly seen in the tagged-particle quantities for densities close to and on the liquid side of the MCT glass transition, no such deviations are seen in the collective dynamics.

  20. Introduction to Computational Fluid Dynamics 424512 E #1 -rz Introduction to Computational Fluid Dynamics

    E-Print Network [OSTI]

    Zevenhoven, Ron

    Introduction to Computational Fluid Dynamics 424512 E #1 - rz Introduction to Computational Fluid Dynamics (iCFD) 424512.0 E, 5 sp / 3 sw 1. Introduction; Fluid dynamics (lecture 1 of 5) Ron Zevenhoven Ã?bo to Computational Fluid Dynamics 424512 E #1 - rz april 2013 Ã?bo Akademi Univ - Thermal and Flow Engineering

  1. 9/28/98 9:58:58 am, Journal of Non-Crystalline Solids MOLECULAR DYNAMICS SIMULATION OF VITREOUS SILICA STRUCTURES

    E-Print Network [OSTI]

    Goddard III, William A.

    Dynamics (MD) techniques to simulate glass structures has become a valuable tool for gaining insight1 9/28/98 9:58:58 am, Journal of Non-Crystalline Solids MOLECULAR DYNAMICS SIMULATION OF VITREOUS SILICA STRUCTURES Norman T. Huff*, Owens Corning Science and Technology Center, 2790 Columbus Road

  2. Bonneville Powerhouse 2 Fish Guidance Efficiency Studies: CFD Model of the Forebay

    SciTech Connect (OSTI)

    Rakowski, Cynthia L.; Serkowski, John A.; Richmond, Marshall C.

    2012-07-01T23:59:59.000Z

    In ongoing work, U.S. Army Corps of Engineers, Portland District (CENWP) is seeking to better understand and improve the conditions within the Bonneville Powerhouse 2 (B2) turbine intakes to improve survival of downstream migrant salmonid smolt. In this study, the existing B2 forebay computational fluid dynamics (CFD) model was modified to include a more detailed representation of all B2 turbine intakes. The modified model was validated to existing field-measured forebay ADCP velocities. The initial CFD model scenarios tested a single project operation and the impact of adding the Behavior Guidance System (BGS) or Corner Collector. These structures had impacts on forebay flows. Most notable was that the addition of the BGS and Corner Collector reduced the lateral extent of the recirculation areas on the Washington shore and Cascade Island and reduced the flow velocity parallel to the powerhouse in front of Units 11 and 12. For these same cases, at the turbine intakes across the powerhouse, there was very little difference in the flow volume into the gatewell for the clean forebay, and the forebay with the BGS in place and/or the Corner Collector operating. The largest differences were at Units 11 to 13. The CFD model cases testing the impact of the gatewell slot fillers showed no impact to the forebay flows, but large differences within the gatewells. With the slot fillers, the flow above the standard traveling screen and into the gatewell increased (about 100 cfs at each turbine intake) and the gap flow decreased across the powerhouse for all cases. The increased flow up the gatewell was further enhanced with only half the units operating. The flow into the gatewell slot was increased about 35 cfs for each bay of each intake across the powerhouse; this change was uniform across the powerhouse. The flows in the gatewell of Unit 12, the most impacted unit for the scenarios, was evaluated. In front of the vertical barrier screen, the CFD model with slot fillers showed reduced the maximum velocities (in spite of the increased the flow into the gatewell), and decreased the area of recirculation. The area near the VBS exceeding the normal velocity criteria of 1 ft/s was reduced and the flows were more balanced.

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

    E-Print Network [OSTI]

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

    2015-01-01T23:59:59.000Z

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

  4. Experimental investigation and CFD analysis on cross flow in the core of PMR200

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Lee, Jeong-Hun; Yoon, Su-Jong; Cho, Hyoung-Kyu; Jae, Moosung; Park, Goon-Cherl

    2015-09-01T23:59:59.000Z

    The Prismatic Modular Reactor (PMR) is one of the major Very High Temperature Reactor (VHTR) concepts, which consists of hexagonal prismatic fuel blocks and reflector blocks made of nuclear gradegraphite. However, the shape of the graphite blocks could be easily changed by neutron damage duringthe reactor operation and the shape change can create gaps between the blocks inducing the bypass flow.In the VHTR core, two types of gaps, a vertical gap and a horizontal gap which are called bypass gap and cross gap, respectively, can be formed. The cross gap complicates the flow field in the reactor core by connectingmore »the coolant channel to the bypass gap and it could lead to a loss of effective coolant flow in the fuel blocks. Thus, a cross flow experimental facility was constructed to investigate the cross flow phenomena in the core of the VHTR and a series of experiments were carried out under varying flow rates and gap sizes. The results of the experiments were compared with CFD (Computational Fluid Dynamics) analysis results in order to verify its prediction capability for the cross flow phenomena. Fairly good agreement was seen between experimental results and CFD predictions and the local characteristics of the cross flow was discussed in detail. Based on the calculation results, pressure loss coefficient across the cross gap was evaluated, which is necessary for the thermo-fluid analysis of the VHTR core using a lumped parameter code.« less

  5. Compilation of CFD Models of Various Solid Oxide Electrolyzers Analyzed at the Idaho National Laboratory

    SciTech Connect (OSTI)

    Grant Hawkes; James O'Brien

    2012-06-01T23:59:59.000Z

    Various three dimensional computational fluid dynamics (CFD) models of solid oxide electrolyzers have been created and analyzed at the Idaho National Laboratory since the inception of the Nuclear Hydrogen Initiative in 2004. Three models presented herein include: a 60 cell planar cross flow with inlet and outlet plenums, 10 cell integrated planar cross flow, and internally manifolded five cell planar cross flow. Mass, momentum, energy, and species conservation and transport are provided via the core features of the commercial CFD code FLUENT. A solid-oxide fuel cell (SOFC) module adds the electrochemical reactions and loss mechanisms and computation of the electric field throughout the cell. The FLUENT SOFC user-defined subroutine was modified for this work to allow for operation in the SOEC mode. Model results provide detailed profiles of temperature, Nernst potential, operating potential, activation over-potential, anode-side gas composition, cathode-side gas composition, current density and hydrogen production over a range of stack operating conditions. Predicted mean outlet hydrogen and steam concentrations vary linearly with current density, as expected. Contour plots of local electrolyte temperature, current density, and Nernst potential indicated the effects of heat transfer, endothermic reaction, Ohmic heating, and change in local gas composition. Results are discussed for using these models in the electrolysis mode. Discussion of thermal neutral voltage, enthalpy of reaction, hydrogen production is reported herein. Contour plots and discussion show areas of likely cell degradation, flow distribution in inlet plenum, and flow distribution across and along the flow channels of the current collectors

  6. Analysis of fluid flow and heat transfer in a rib grit roughened surface solar air heater using CFD

    SciTech Connect (OSTI)

    Karmare, S.V. [Department of Mechanical Engineering, Government College Engineering, Karad 415 124, Maharashtra (India); Shivaji University, Kolhapur, Maharashtra (India); Tikekar, A.N. [Department of Mechanical Engineering, Walchand College of Engineering, Sangli (India); Shivaji University, Kolhapur, Maharashtra (India)

    2010-03-15T23:59:59.000Z

    This paper presents the study of fluid flow and heat transfer in a solar air heater by using Computational Fluid Dynamics (CFD) which reduces time and cost. Lower side of collector plate is made rough with metal ribs of circular, square and triangular cross-section, having 60 inclinations to the air flow. The grit rib elements are fixed on the surface in staggered manner to form defined grid. The system and operating parameters studied are: e/D{sub h} = 0.044, p/e = 17.5 and l/s = 1.72, for the Reynolds number range 3600-17,000. To validate CFD results, experimental investigations were carried out in the laboratory. It is found that experimental and CFD analysis results give the good agreement. The optimization of rib geometry and its angle of attack is also done. The square cross-section ribs with 58 angle of attack give maximum heat transfer. The percentage enhancement in the heat transfer for square plate over smooth surface is 30%. (author)

  7. Application of Dynamic Monte Carlo Technique in Proton Beam Radiotherapy using Geant4 Simulation Toolkit

    E-Print Network [OSTI]

    Guan, Fada 1982-

    2012-04-27T23:59:59.000Z

    Monte Carlo method has been successfully applied in simulating the particles transport problems. Most of the Monte Carlo simulation tools are static and they can only be used to perform the static simulations for the problems with fixed physics...

  8. Application of Dynamic Monte Carlo Technique in Proton Beam Radiotherapy using Geant4 Simulation Toolkit 

    E-Print Network [OSTI]

    Guan, Fada 1982-

    2012-04-27T23:59:59.000Z

    Monte Carlo method has been successfully applied in simulating the particles transport problems. Most of the Monte Carlo simulation tools are static and they can only be used to perform the static simulations for the problems with fixed physics...

  9. Computational Fluid Dynamics of rising droplets

    SciTech Connect (OSTI)

    Wagner, Matthew [Lake Superior State University; Francois, Marianne M. [Los Alamos National Laboratory

    2012-09-05T23:59:59.000Z

    The main goal of this study is to perform simulations of droplet dynamics using Truchas, a LANL-developed computational fluid dynamics (CFD) software, and compare them to a computational study of Hysing et al.[IJNMF, 2009, 60:1259]. Understanding droplet dynamics is of fundamental importance in liquid-liquid extraction, a process used in the nuclear fuel cycle to separate various components. Simulations of a single droplet rising by buoyancy are conducted in two-dimensions. Multiple parametric studies are carried out to ensure the problem set-up is optimized. An Interface Smoothing Length (ISL) study and mesh resolution study are performed to verify convergence of the calculations. ISL is a parameter for the interface curvature calculation. Further, wall effects are investigated and checked against existing correlations. The ISL study found that the optimal ISL value is 2.5{Delta}x, with {Delta}x being the mesh cell spacing. The mesh resolution study found that the optimal mesh resolution is d/h=40, for d=drop diameter and h={Delta}x. In order for wall effects on terminal velocity to be insignificant, a conservative wall width of 9d or a nonconservative wall width of 7d can be used. The percentage difference between Hysing et al.[IJNMF, 2009, 60:1259] and Truchas for the velocity profiles vary from 7.9% to 9.9%. The computed droplet velocity and interface profiles are found in agreement with the study. The CFD calculations are performed on multiple cores, using LANL's Institutional High Performance Computing.

  10. Some CFD Books Classics and General Purpose

    E-Print Network [OSTI]

    Slinn, Donald

    ., M. Y. Hussaini, A. Quarteroni, T. A. Zang, Spectral Methods in Fluid Dynamics, 1987, Springer Verlag, CRC Press, Boca Raton, ISBN 0-8493-9410-4. Shyy, W., H. S. Udaykumar, M. M. Rao, and R. W. Smith

  11. Forebay Computational Fluid Dynamics Modeling for The Dalles Dam to Support Vortex Suppress Device Studies

    SciTech Connect (OSTI)

    Rakowski, Cynthia L.; Richmond, Marshall C.; Serkowski, John A.

    2006-12-01T23:59:59.000Z

    A computational fluid dynamics (CFD) model was used in an investigation into the suppression of a surface vortex that forms and the south-most spilling bay at The Dalles Project. The CFD work complemented work at the prototype and the reduced-scale physical models. The CFD model was based on a model developed for other work in the forebay but had additional resolution added near the spillway. Vortex suppression devices (VSDs) were to placed between pier noses and/or in the bulkhead slot of the spillway bays. The simulations in this study showed that placing VSD structures or a combination of structures to suppress the vortex would still result in near-surface flows to be entrained in a vortex near the downstream spillwall. These results were supported by physical model and prototype studies. However, there was a consensus of the fish biologists at the physical model that the fish would most likely move north and if the fish went under the VSD it would immediately exit the forebay through the tainter gate and not get trapped between VSDs or the VSDs and the tainter gate if the VSDs were deep enough.

  12. advanced cfd codes: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    cfd codes First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 The AIAA Code Verification Project -Test...

  13. Ris-R-1465(EN) CFD Computations of

    E-Print Network [OSTI]

    Risø-R-1465(EN) CFD Computations of Wind Turbine Blade Loads During Standstill Operation KNOW-BLADE on parked wind turbine blades. Investigation of loads during parked conditions, was done by other authors] investigated parking loads on a 2.4 meter wind turbine blade in a wind tunnel, and the recent large scale

  14. Computational Fluid Dynamics Study of Aerosol Transport and Deposition Mechanisms

    E-Print Network [OSTI]

    Tang, Yingjie

    2012-07-16T23:59:59.000Z

    In this work, various aerosol particle transport and deposition mechanisms were studied through the computational fluid dynamics (CFD) modeling, including inertial impaction, gravitational effect, lift force, interception, and turbophoresis, within...

  15. Application of computational fluid dynamics to aerosol sampling and concentration

    E-Print Network [OSTI]

    Hu, Shishan

    2009-05-15T23:59:59.000Z

    An understanding of gas-liquid two-phase interactions, aerosol particle deposition, and heat transfer is needed. Computational Fluid Dynamics (CFD) is becoming a powerful tool to predict aerosol behavior for related design work. In this study...

  16. The Dynamics of Sinking Satellites Around Disk Galaxies: A Poor Man's Alternative to High-Resolution Numerical Simulations

    E-Print Network [OSTI]

    J. E. Taylor; Arif Babul

    2000-12-14T23:59:59.000Z

    We have developed a simple yet surprisingly accurate analytic scheme for tracking the dynamical evolution of substructure within larger dark halos. The scheme incorporates the effects of dynamical friction, tidal mass loss and tidal heating via physically motivated approximations. Using our scheme, we can predict the orbital evolution and mass-loss history of individual subhalos in detail. We are also able to determine the impact and importance of the different physical processes on the dynamical evolution of the subhalos. To test and calibrate this model, we compare it with a set of recent high-resolution numerical simulations of mergers between galaxies and small companions. We find that we can reproduce the orbits and mass-loss rates seen in all of these simulations with considerable accuracy, using a single set of values for the three free parameters in our model. Computationally, our scheme is more than 1000 times faster than the simplest of the high-resolution numerical simulations. This means that we can carry out detailed and statistically meaningful investigations into the characteristics of the subhalo population in different cosmologies, the stripping and disruption of the subhalos, and the interactions of the subhalos with other dynamical structures such as a thin disk. This last point is of particular interest given the ubiquity of minor mergers in hierarchical models. In this regard, our method's simplicity and speed makes it particularly attractive for incorporation into semi-analytic models of galaxy formation.

  17. Final technical report [ACCELERATED MOLECULAR DYNAMICS SIMULATIONS OF REACTIVE HYDROCARBON SYSTEMS

    SciTech Connect (OSTI)

    Stuart, Steven J.

    2014-02-25T23:59:59.000Z

    The research activities in this project consisted of four different sub-projects. Three different accelerated dynamics techniques (parallel replica dynamics, hyperdynamics, and temperature-accelerated dynamics) were applied to the modeling of pyrolysis of hydrocarbons. In addition, parallel replica dynamics was applied to modeling of polymerization.

  18. Molecular-dynamics simulation of clustering processes in sea-ice floes

    E-Print Network [OSTI]

    Herman, Agnieszka

    2011-01-01T23:59:59.000Z

    In seasonally ice-covered seas and along the margins of perennial ice pack, i.e. in regions with medium ice concentrations, the ice cover typically consists of separate floes interacting with each other by inelastic collisions. In this paper, hitherto unexplored analogies between this type of ice cover and two-dimensional granular gases are used to formulate a model of ice dynamics at the floe level. The model consists of: (i) momentum equations for floe motion between collisions, formulated in the form of a Stokes-flow problem, with floe-size dependent time constant and equilibrium velocity, and (ii) hard-disk collision model. The numerical algorithm developed is suitable for simulating particle-laden flow of $N$ disk-shaped floes with arbitrary size distribution. The model is applied to study clustering phenomena in sea ice with power-law floe-size distribution. In particular, the influence of the average ice concentration $\\bar{A}$ on the formation and characteristics of clusters is analyzed in detail. The...

  19. Synchronized molecular-dynamics simulation for the thermal lubrication of a polymeric liquid between parallel plates

    E-Print Network [OSTI]

    Shugo Yasuda; Ryoichi Yamamoto

    2015-03-25T23:59:59.000Z

    The Synchronized Molecular-Dynamics simulation which was recently proposed by authors [Phys. Rev. X {\\bf 4}, 041011 (2014)] is applied to the analysis of polymer lubrication between parallel plates. The rheological properties, conformational change of polymer chains, and temperature rise due to the viscous heating are investigated with changing the values of thermal conductivity of the polymeric liquid. It is found that at a small applied shear stress on the plate, the temperature of polymeric liquid only slightly increases in inverse proportion to the thermal conductivity and the apparent viscosity of polymeric liquid is not much affected by changing the thermal conductivity. However, at a large shear stress, the transitional behaviors of the polymeric liquid occur due to the interplay of the shear deformation and viscous heating by changing the thermal conductivity. This transition is characterized by the Nahme-Griffith number $Na$ which is defined as the ratio of the viscous heating to the thermal conduction at a characteristic temperature. When the Nahme-Griffith number exceeds the unity, the temperature of polymeric liquid increases rapidly and the apparent viscosity also exponentially decreases as the thermal conductivity decreases. The conformation of polymer chains is stretched and aligned by the shear flow for $Na1$.

  20. Thermal Degradation of Adsorbed Bottle-Brush Macromolecules: Molecular Dynamics Simulation

    E-Print Network [OSTI]

    Andrey Milchev; Jaroslaw Paturej; Vakhtang G. Rostiashvili; Thomas A. Vilgis

    2011-03-03T23:59:59.000Z

    The scission kinetics of bottle-brush molecules in solution and on an adhesive substrate is modeled by means of Molecular Dynamics simulation with Langevin thermostat. Our macromolecules comprise a long flexible polymer backbone with $L$ segments, consisting of breakable bonds, along with two side chains of length $N$, tethered to each segment of the backbone. In agreement with recent experiments and theoretical predictions, we find that bond cleavage is significantly enhanced on a strongly attractive substrate even though the chemical nature of the bonds remains thereby unchanged. We find that the mean bond life time $$ decreases upon adsorption by more than an order of magnitude even for brush molecules with comparatively short side chains $N=1 \\div 4$. The distribution of scission probability along the bonds of the backbone is found to be rather sensitive regarding the interplay between length and grafting density of side chains. The life time $$ declines with growing contour length $L$ as $\\propto L^{-0.17}$, and with side chain length as $\\propto N^{-0.53}$. The probability distribution of fragment lengths at different times agrees well with experimental observations. The variation of the mean length $L(t)$ of the fragments with elapsed time confirms the notion of the thermal degradation process as a first order reaction.

  1. Molecular dynamics simulation study of the high frequency sound waves in the fragile glass former ortho-terphenyl

    E-Print Network [OSTI]

    S. Mossa; G. Monaco; G. Ruocco; M. Sampoli; F. Sette

    2001-04-07T23:59:59.000Z

    Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering. The comparison of the simulated and measured dynamic structure factor, and the study of its properties in an extended momentum, frequency and temperature range allows: i) to conclude that the utilized molecular model gives rise to a dynamic structure factor in agreement with the experimental data, for those thermodynamic states and momentum values where the latter are available; ii) to confirm the existence of a slope discontinuity on the T-dependence of the sound velocity that, at finite Q, takes place at a temperature T_x higher than the calorimetric glass transition temperature T_g; iii) to find that the values of T_x is Q-dependent and that its vanishing Q limit is consistent with T_g. The latter finding is interpreted within the framework of the current description of the dynamics of supercooled liquids in terms of exploration of the potential energy landscape.

  2. Elimination of Adverse Leakage Flow in a Miniature Pediatric Centrifugal Blood Pump by Computational Fluid Dynamics

    E-Print Network [OSTI]

    Paden, Brad

    levitated centrifugal blood pump intended to deliver 0.3­1.5 l/min of support to neo- nates and infants computational fluid dy- namics (CFD) analysis of impeller refinements, we found that sec- ondary blades located by exten- sive in vitro model testing. Computational fluid dynamics (CFD) has been widely used

  3. Low Speed Virtual Wind Tunnel Simulation For Educational Studies In Introducing Computational Fluid Dynamics And Flow Visualization

    E-Print Network [OSTI]

    Yang, Cher-Chiang

    2008-05-05T23:59:59.000Z

    ............................................................................................................... 25 3.2.4. Starting FlowLab ...................................................................................................................... 26 3.2.5. Geometry Settings... OF THE PROGRAMMING....................................................................... 52 v List of Figures FIGURE 2.1 ? COST AND TIME RELATIONSHIP WITH RESPECT TO CFD AND WIND TUNNELS............................. 5 FIGURE 2.2 - BOEING 777 DESIGN...

  4. Numerical Simulation of Squeeze Film Dampers and Study of the Effect of Central Groove on the Dynamic Pressure Distribution

    E-Print Network [OSTI]

    Boppa, Praneetha

    2012-10-19T23:59:59.000Z

    ................................................................................................... 19 6. RESULTS AND DISCUSSION .............................................................................. 22 6.1 Grid Independent Study……………………………………………………22 6.2 Comparison of CFD and Experimental Results …………………………..28... ...................................................................... 25 Figure 9: Pressure contour for 2880 X 45 ...................................................................... 25 Figure 10: Pressure contour for 2880 X 60 ...................................................................... 26 Figure 11...

  5. Computational Fluid Dynamics Best Practice Guidelines in the Analysis of Storage Dry Cask

    SciTech Connect (OSTI)

    Zigh, A.; Solis, J. [US Nuclear Regulatory Commission, Rockville, MD MS (United States)

    2008-07-01T23:59:59.000Z

    Computational fluid dynamics (CFD) methods are used to evaluate the thermal performance of a dry cask under long term storage conditions in accordance with NUREG-1536 [NUREG-1536, 1997]. A three-dimensional CFD model was developed and validated using data for a ventilated storage cask (VSC-17) collected by Idaho National Laboratory (INL). The developed Fluent CFD model was validated to minimize the modeling and application uncertainties. To address modeling uncertainties, the paper focused on turbulence modeling of buoyancy driven air flow. Similarly, in the application uncertainties, the pressure boundary conditions used to model the air inlet and outlet vents were investigated and validated. Different turbulence models were used to reduce the modeling uncertainty in the CFD simulation of the air flow through the annular gap between the overpack and the multi-assembly sealed basket (MSB). Among the chosen turbulence models, the validation showed that the low Reynolds k-{epsilon} and the transitional k-{omega} turbulence models predicted the measured temperatures closely. To assess the impact of pressure boundary conditions used at the air inlet and outlet channels on the application uncertainties, a sensitivity analysis of operating density was undertaken. For convergence purposes, all available commercial CFD codes include the operating density in the pressure gradient term of the momentum equation. The validation showed that the correct operating density corresponds to the density evaluated at the air inlet condition of pressure and temperature. Next, the validated CFD method was used to predict the thermal performance of an existing dry cask storage system. The evaluation uses two distinct models: a three-dimensional and an axisymmetrical representation of the cask. In the 3-D model, porous media was used to model only the volume occupied by the rodded region that is surrounded by the BWR channel box. In the axisymmetric model, porous media was used to model the entire region that encompasses the fuel assemblies as well as the gaps in between. Consequently, a larger volume is represented by porous media in the second model; hence, a higher frictional flow resistance is introduced in the momentum equations. The conservatism and the safety margins of these models were compared to assess the applicability and the realism of these two models. The three-dimensional model included fewer geometry simplifications and is recommended as it predicted less conservative fuel cladding temperature values, while still assuring the existence of adequate safety margins. (authors)

  6. A comparative study of Lotka-Volterra and system dynamics models for simulation of technology industry dynamics

    E-Print Network [OSTI]

    Ünver, Hakk? Özgür

    2008-01-01T23:59:59.000Z

    Scholars have developed a range of qualitative and quantitative models for generalizing the dynamics of technological innovation and identifying patterns of competition between rivals. This thesis compares two predominant ...

  7. Computational Fluid Dynamics Analysis of Very High Temperature Gas-Cooled Reactor Cavity Cooling System

    SciTech Connect (OSTI)

    Angelo Frisani; Yassin A. Hassan; Victor M. Ugaz

    2010-11-02T23:59:59.000Z

    The design of passive heat removal systems is one of the main concerns for the modular very high temperature gas-cooled reactors (VHTR) vessel cavity. The reactor cavity cooling system (RCCS) is a key heat removal system during normal and off-normal conditions. The design and validation of the RCCS is necessary to demonstrate that VHTRs can survive to the postulated accidents. The computational fluid dynamics (CFD) STAR-CCM+/V3.06.006 code was used for three-dimensional system modeling and analysis of the RCCS. A CFD model was developed to analyze heat exchange in the RCCS. The model incorporates a 180-deg section resembling the VHTR RCCS experimentally reproduced in a laboratory-scale test facility at Texas A&M University. All the key features of the experimental facility were taken into account during the numerical simulations. The objective of the present work was to benchmark CFD tools against experimental data addressing the behavior of the RCCS following accident conditions. Two cooling fluids (i.e., water and air) were considered to test the capability of maintaining the RCCS concrete walls' temperature below design limits. Different temperature profiles at the reactor pressure vessel (RPV) wall obtained from the experimental facility were used as boundary conditions in the numerical analyses to simulate VHTR transient evolution during accident scenarios. Mesh convergence was achieved with an intensive parametric study of the two different cooling configurations and selected boundary conditions. To test the effect of turbulence modeling on the RCCS heat exchange, predictions using several different turbulence models and near-wall treatments were evaluated and compared. The comparison among the different turbulence models analyzed showed satisfactory agreement for the temperature distribution inside the RCCS cavity medium and at the standpipes walls. For such a complicated geometry and flow conditions, the tested turbulence models demonstrated that the realizable k-epsilon model with two-layer all y+ wall treatment performs better than the other k-epsilon and k-omega turbulence models when compared to the experimental results and the Reynolds stress transport turbulence model results. A scaling analysis was developed to address the distortions introduced by the CFD model in simulating the physical phenomena inside the RCCS system with respect to the full plant configuration. The scaling analysis demonstrated that both the experimental facility and the CFD model achieve a satisfactory resemblance of the main flow characteristics inside the RCCS cavity region, and convection and radiation heat exchange phenomena are properly scaled from the actual plant.

  8. Molecular Dynamic Simulation of Thermo-Mechanical Properties of Ultra-Thin Poly(methyl methacrylate) Films

    E-Print Network [OSTI]

    Silva Hernandez, Carlos Ardenis A.

    2011-08-08T23:59:59.000Z

    MOLECULAR DYNAMIC SIMULATION OF THERMO-MECHANICAL PROPERTIES OF ULTRA-THIN POLY(METHYL METHACRYLATE) FILMS A Dissertation by CARLOS ARDENIS SILVA HERNANDEZ Submitted to the Office of Graduate Studies of Texas A&M University... A Dissertation by CARLOS ARDENIS SILVA HERNANDEZ Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY Approved by: Co-Chairs of Committee...

  9. Simulation of hydrology and population dynamics of Anopheles mosquitoes around the Koka Reservoir in Ethiopia

    E-Print Network [OSTI]

    Endo, Noriko S.M. Massachusetts Institute of Technology

    2014-01-01T23:59:59.000Z

    This thesis applies the HYDRology, Entomology and MAlaria Transmission Simulator (HYDREMATS) to the environment around a water resources reservoir in Ethiopia. HYDREMATS was modified to simulate the local hydrology and the ...

  10. MOLECULAR DYNAMICS SIMULATION OF HETEROGENEOUS NUCLEATION OF LIQUID DROPLET ON SOLID SURFACE

    E-Print Network [OSTI]

    Maruyama, Shigeo

    such as the quantum dot generation. We have simulated the equilibrium liquid droplet on the solid surface simulation on the bubble nucleation process on the solid surface [2]. In the meantime, direct molecular

  11. Calibration and Validation of a Spar-Type Floating Offshore Wind Turbine Model using the FAST Dynamic Simulation Tool: Preprint

    SciTech Connect (OSTI)

    Browning, J. R.; Jonkman, J.; Robertson, A.; Goupee, A. J.

    2012-11-01T23:59:59.000Z

    In 2007, the FAST wind turbine simulation tool, developed and maintained by the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL), was expanded to include capabilities that are suitable for modeling floating offshore wind turbines. In an effort to validate FAST and other offshore wind energy modeling tools, DOE funded the DeepCwind project that tested three prototype floating wind turbines at 1/50th scale in a wave basin, including a semisubmersible, a tension-leg platform, and a spar buoy. This paper describes the use of the results of the spar wave basin tests to calibrate and validate the FAST offshore floating simulation tool, and presents some initial results of simulated dynamic responses of the spar to several combinations of wind and sea states.

  12. Considering value of information when using CFD in design

    SciTech Connect (OSTI)

    Misra, John Satprim

    2009-12-19T23:59:59.000Z

    This thesis presents an approach to find lower resolution CFD models that can accurately lead a designer to a correct decision at a lower computational cost. High-fidelity CFD models often contain too much information and come at a higher computational cost, limiting the designs a designer can test and how much optimization can be performed on the design. Lower model resolution is commonly used to reduce computational time. However there are no clear guidelines on how much model accuracy is required. Instead experience and intuition are used to select an appropriate lower resolution model. This thesis presents an alternative to this ad hoc method by considering the added value of the addition information provided by increasing accurate and more computationally expensive models.

  13. NREL Evaluates the Thermal Performance of Uninsulated Walls to Improve the Accuracy of Building Energy Simulation Tools (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2012-01-01T23:59:59.000Z

    This technical highlight describes NREL research to develop models of uninsulated wall assemblies that help to improve the accuracy of building energy simulation tools when modeling potential energy savings in older homes. Researchers at the National Renewable Energy Laboratory (NREL) have developed models for evaluating the thermal performance of walls in existing homes that will improve the accuracy of building energy simulation tools when predicting potential energy savings of existing homes. Uninsulated walls are typical in older homes where the wall cavities were not insulated during construction or where the insulating material has settled. Accurate calculation of heat transfer through building enclosures will help determine the benefit of energy efficiency upgrades in order to reduce energy consumption in older American homes. NREL performed detailed computational fluid dynamics (CFD) analysis to quantify the energy loss/gain through the walls and to visualize different airflow regimes within the uninsulated cavities. The effects of ambient outdoor temperature, radiative properties of building materials, and insulation level were investigated. The study showed that multi-dimensional airflows occur in walls with uninsulated cavities and that the thermal resistance is a function of the outdoor temperature - an effect not accounted for in existing building energy simulation tools. The study quantified the difference between CFD prediction and the approach currently used in building energy simulation tools over a wide range of conditions. For example, researchers found that CFD predicted lower heating loads and slightly higher cooling loads. Implementation of CFD results into building energy simulation tools such as DOE2 and EnergyPlus will likely reduce the predicted heating load of homes. Researchers also determined that a small air gap in a partially insulated cavity can lead to a significant reduction in thermal resistance. For instance, a 4-in. tall air gap (Figure 1a) led to a 15% reduction in resistance. Similarly, a 2-ft tall air gap (Figure 1c) led to 54% reduction in thermal resistance. NREL researchers plan to extend this study to include additional wall configurations, and also to evaluate the performance of attic spaces with different insulation levels. NREL's objective is to address each potential issue that leads to inaccuracies in building energy simulation tools to improve the predictions.

  14. DEVELOPMENT OF A QUANTITATIVE MEASURE OF THE FUNCTIONALITY OF FRAME WALLS ENHANCED WITH PHASE CHANGE MATERIALS USING A DYNAMIC WALL SIMULATOR

    E-Print Network [OSTI]

    Evers, Angela C.

    2008-07-25T23:59:59.000Z

    Frame walls enhanced with phase change materials (paraffin-based, hydrated salt-based, and eutectic) mixed in cellulose insulation were developed and tested. The frame walls were heated and allowed to cool in a dynamic wall simulator that replicated...

  15. Numerical Simulation of Enhanced Mixing in Scramjet Combustor Using Ramp, Tabs and Suction Collar

    E-Print Network [OSTI]

    Hwang, Seung-Jae

    2011-06-09T23:59:59.000Z

    Numerical simulations of the scramjet combustor by using the commercial CFD code Fluent with the coupled implicit method with second-order accurate discretization have been obtained for the reacting flows with the parallel fuel injection (ramp...

  16. 3D CFD Model of High Temperature H2O/CO2 Co-electrolysis

    SciTech Connect (OSTI)

    Grant Hawkes; James O'Brien; Carl Stoots; Stephen Herring; Joe Hartvigsen

    2007-06-01T23:59:59.000Z

    3D CFD Model of High Temperature H2O/CO2 Co-Electrolysis Grant Hawkes1, James O’Brien1, Carl Stoots1, Stephen Herring1 Joe Hartvigsen2 1 Idaho National Laboratory, Idaho Falls, Idaho, grant.hawkes@inl.gov 2 Ceramatec Inc, Salt Lake City, Utah INTRODUCTION A three-dimensional computational fluid dynamics (CFD) model has been created to model high temperature co-electrolysis of steam and carbon dioxide in a planar solid oxide electrolyzer (SOE) using solid oxide fuel cell technology. A research program is under way at the Idaho National Laboratory (INL) to simultaneously address the research and scale-up issues associated with the implementation of planar solid-oxide electrolysis cell technology for syn-gas production from CO2 and steam. Various runs have been performed under different run conditions to help assess the performance of the SOE. This paper presents CFD results of this model compared with experimental results. The Idaho National Laboratory (INL), in conjunction with Ceramatec Inc. (Salt Lake City, USA) has been researching for several years the use of solid-oxide fuel cell technology to electrolyze steam for large-scale nuclear-powered hydrogen production. Now, an experimental research project is underway at the INL to produce syngas by simultaneously electrolyzing at high-temperature steam and carbon dioxide (CO2) using solid oxide fuel cell technology. A strong interest exists in the large-scale production of syn-gas from CO2 and steam to be reformed into a usable transportation fuel. If biomass is used as the carbon source, the overall process is climate neutral. Consequently, there is a high level of interest in production of syn-gas from CO2 and steam electrolysis. With the price of oil currently around $60 / barrel, synthetically-derived hydrocarbon fuels (synfuels) have become economical. Synfuels are typically produced from syngas – hydrogen (H2) and carbon monoxide (CO) -- using the Fischer-Tropsch process, discovered by Germany before World War II. High-temperature nuclear reactors have the potential for substantially increasing the efficiency of syn-gas production from CO2 and water, with no consumption of fossil fuels, and no production of greenhouse gases. Thermal CO2-splitting and water splitting for syn-gas production can be accomplished via high-temperature electrolysis, using high-temperature nuclear process heat and electricity. A high-temperature advanced nuclear reactor coupled with a high-efficiency high-temperature electrolyzer could achieve a competitive thermal-to-syn-gas conversion efficiency of 45 to 55%.

  17. Dynamic Simulation Studies of the Frequency Response of the Three U.S. Interconnections with Increased Wind Generation

    SciTech Connect (OSTI)

    Mackin, Peter; Daschmans, R.; Williams, B.; Haney, B.; Hung, R.; Ellis, J.

    2010-12-20T23:59:59.000Z

    Utility Systems Efficiencies, Inc. was tasked by Lawrence Berkeley National Laboratory (LBNL) to conduct dynamic simulation studies of the three U.S. interconnections (Eastern, Western, and Texas). The simulations were prepared in support of LBNL's project for the Federal Energy Regulatory Commission to study frequency-response-related issues that must be addressed to operate the power system reliably with large amounts of variable renewable generation. The objective of the simulation studies of each interconnection was to assess the effects of different amounts of wind generation on frequency behavior of each interconnection following a sudden loss of generation. The scenarios created to study these effects considered an operating circumstance in which system load is at or close to its minimum. The event studied was the sudden loss of the largest amount of generation recorded within each interconnection. The simulations calculated the impact of this event on interconnection frequency for three levels of wind generation. In addition to varying the amount of wind generation, the simulations varied the amount of operating reserves between a high level representative of current operating practices and a low level representative of the minimum required by present operating rules.

  18. User Guide for PV Dynamic Model Simulation Written on PSCAD Platform

    SciTech Connect (OSTI)

    Muljadi, E.; Singh, M.; Gevorgian, V.

    2014-11-01T23:59:59.000Z

    This document describes the dynamic photovoltaic model developed by the National Renewable Energy Laboratory and is intended as a guide for users of these models.

  19. advanced beam-dynamics simulation: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    . . . . 18 3.4.1 Heat Exchanger - Code description . . . . . . . . . . . . . . . 18 3.4.2 Simulation ResultsADVANCED POWER PLANT MODELING WITH APPLICATIONS TO THE ADVANCED BOILING...

  20. A localised subgrid scale model for fluid dynamical simulations in astrophysics II: Application to type Ia supernovae

    E-Print Network [OSTI]

    W. Schmidt; J. C. Niemeyer; W. Hillebrandt; F. K. Roepke

    2006-01-23T23:59:59.000Z

    The dynamics of the explosive burning process is highly sensitive to the flame speed model in numerical simulations of type Ia supernovae. Based upon the hypothesis that the effective flame speed is determined by the unresolved turbulent velocity fluctuations, we employ a new subgrid scale model which includes a localised treatment of the energy transfer through the turbulence cascade in combination with semi-statistical closures for the dissipation and non-local transport of turbulence energy. In addition, subgrid scale buoyancy effects are included. In the limit of negligible energy transfer and transport, the dynamical model reduces to the Sharp-Wheeler relation. According to our findings, the Sharp-Wheeler relation is insuffcient to account for the complicated turbulent dynamics of flames in thermonuclear supernovae. The application of a co-moving grid technique enables us to achieve very high spatial resolution in the burning region. Turbulence is produced mostly at the flame surface and in the interior ash regions. Consequently, there is a pronounced anisotropy in the vicinity of the flame fronts. The localised subgrid scale model predicts significantly enhanced energy generation and less unburnt carbon and oxygen at low velocities compared to earlier simulations.

  1. 3D CFD ELECTROCHEMICAL AND HEAT TRANSFER MODEL OF AN INTERNALLY MANIFOLDED SOLID OXIDE ELECTROLYSIS CELL

    SciTech Connect (OSTI)

    Grant L. Hawkes; James E. O'Brien; Greg Tao

    2011-11-01T23:59:59.000Z

    A three-dimensional computational fluid dynamics (CFD) electrochemical model has been created to model high-temperature electrolysis cell performance and steam electrolysis in an internally manifolded planar solid oxide electrolysis cell (SOEC) stack. This design is being evaluated at the Idaho National Laboratory for hydrogen production from nuclear power and process heat. Mass, momentum, energy, and species conservation and transport are provided via the core features of the commercial CFD code FLUENT. A solid-oxide fuel cell (SOFC) model adds the electrochemical reactions and loss mechanisms and computation of the electric field throughout the cell. The FLUENT SOFC user-defined subroutine was modified for this work to allow for operation in the SOEC mode. Model results provide detailed profiles of temperature, operating potential, steam-electrode gas composition, oxygen-electrode gas composition, current density and hydrogen production over a range of stack operating conditions. Single-cell and five-cell results will be presented. Flow distribution through both models is discussed. Flow enters from the bottom, distributes through the inlet plenum, flows across the cells, gathers in the outlet plenum and flows downward making an upside-down ''U'' shaped flow pattern. Flow and concentration variations exist downstream of the inlet holes. Predicted mean outlet hydrogen and steam concentrations vary linearly with current density, as expected. Effects of variations in operating temperature, gas flow rate, oxygen-electrode and steam-electrode current density, and contact resistance from the base case are presented. Contour plots of local electrolyte temperature, current density, and Nernst potential indicate the effects of heat transfer, reaction cooling/heating, and change in local gas composition. Results are discussed for using this design in the electrolysis mode. Discussion of thermal neutral voltage, enthalpy of reaction, hydrogen production, cell thermal efficiency, cell electrical efficiency, and Gibbs free energy are discussed and reported herein.

  2. Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures

    E-Print Network [OSTI]

    Goddard III, William A.

    Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures Elodie Salmon a , Adri C.T. van Duin b , François Lorant Brown coal using the ReaxFF reactive force field. We find that these reactive MD simulations

  3. Parallel contact detection algorithm for transient solid dynamics simulations using PRONTO3D

    SciTech Connect (OSTI)

    Attaway, S.W.; Hendrickson, B.A.; Plimpton, S.J. [and others

    1996-09-01T23:59:59.000Z

    An efficient, scalable, parallel algorithm for treating material surface contacts in solid mechanics finite element programs has been implemented in a modular way for MIMD parallel computers. The serial contact detection algorithm that was developed previously for the transient dynamics finite element code PRONTO3D has been extended for use in parallel computation by devising a dynamic (adaptive) processor load balancing scheme.

  4. Automating Dynamic Decoupling in Object-Oriented Modelling and Simulation Tools

    E-Print Network [OSTI]

    Como, Giacomo

    a Modelica transla- tor. Simulation tests demonstrate the technique, and the re- alised implementation than of simulation theory. In this work we refer as "EOO Modelling Tool" to a Modelica translator, to allow exemplifying the (more general) presented ideas. For a Modelica translator, the EOO modelling

  5. On the modeling and simulation of reaction-transfer dynamics in semiconductor-electrolyte solar cells

    E-Print Network [OSTI]

    Ren, Kui

    -performance semiconductor-liquid junction solar cells. We propose in this work a macroscopic mathematical model, a sys- tem-liquid junction, solar cell simulation, naso-scale device modeling. 1 Introduction The mathematical modeling by the increasing need of simulation tools for designing efficient solar cells to harvest sunlight for clean energy

  6. Simulation of FCC riser flow with multiphase heat transfer and cracking reactions.

    SciTech Connect (OSTI)

    Chang, S. L.; Zhou, C. Q.; Energy Systems

    2003-08-01T23:59:59.000Z

    A validated Computational Fluid Dynamics (CFD) code ICRKFLO was developed for simulations of three-dimensional three-phase reacting flows in Fluid Catalytic Cracking (FCC) riser reactors. It calculates the product yields based on local flow properties by solving the fundamental conservation principles of mass, momentum, and energy for the flow properties associated with the gas, liquid, and solid phases. Unique phenomenological models and numerical techniques were developed specifically for the FCC flow simulation. The models include a spray vaporization model, a particle-solid interaction model, and an interfacial heat transfer model. The numerical techniques include a time-integral approach to overcome numerical stiffness problems in chemical kinetics rate calculations and a hybrid hydrodynamic-kinetic treatment to facilitate detailed kinetics calculations of cracking reactions. ICRKFLO has been validated with extensive test data from two pilot and one commercial FCC units. It is proven to be useful for advanced development of FCC riser reactors.

  7. Anharmonic lattice dynamics of Ag2O studied by inelastic neutron scattering and first-principles molecular dynamics simulations

    SciTech Connect (OSTI)

    Lan, Tian [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Li, Chen [ORNL] [ORNL; Niedziela, Jennifer L [ORNL] [ORNL; Smith, Hillary [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Abernathy, Douglas L [ORNL] [ORNL; Rossman, George [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Fultz, B. [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena

    2014-01-01T23:59:59.000Z

    Inelastic neutron scattering measurements on silver oxide (Ag2O) with the cuprite structure were performed at temperatures from 40 to 400 K, and Fourier transform far-infrared spectra were measured from 100 to 300 K. The measured phonon densities of states and the infrared spectra showed unusually large energy shifts with temperature, and large linewidth broadenings. First principles molecular dynamics (MD) calculations were performed at various temperatures, successfully accounting for the negative thermal expansion (NTE) and local dynamics. Using the Fourier-transformed velocity autocorrelation method, the MD calculations reproduced the large anharmonic effects of Ag2O, and were in excellent agreement with the neutron scattering data. The quasiharmonic approximation (QHA) was less successful in accounting for much of the phonon behavior. The QHA could account for some of the NTE below 250 K, although not at higher temperatures. Strong anharmonic effects were found for both phonons and for the NTE. The lifetime broadenings of Ag2O were explained by anharmonic perturbation theory, which showed rich interactions between the Ag-dominated modes and the O-dominated modes in both up- and down-conversion processes.

  8. Path Integral Molecular Dynamics within the Grand Canonical-like Adaptive Resolution Technique: Quantum-Classical Simulation of Liquid Water

    E-Print Network [OSTI]

    Agarwal, Animesh

    2015-01-01T23:59:59.000Z

    Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Molecular Dynamics (MD) is nowadays a powerful tool to investigate properties induced by spatial delocalization of atoms; however computationally this technique is very demanding. The abovementioned limitation implies the restriction of PIMD applications to relatively small systems and short time scales. One possible solution to overcome size and time limitation is to introduce PIMD algorithms into the Adaptive Resolution Simulation Scheme (AdResS). AdResS requires a relatively small region treated at path integral level and embeds it into a large molecular reservoir consisting of generic spherical coarse grained molecules. It was previously shown that the realization of the idea above, at a simple level, produced reasonable results for toy systems or simple/test systems like liquid parahydrogen. Encouraged by previous results, in this ...

  9. A new shared-memory programming paradigm for molecular dynamics simulations on the Intel Paragon

    SciTech Connect (OSTI)

    D`Azevedo, E.F.; Romine, C.H.

    1994-12-01T23:59:59.000Z

    This report describes the use of shared memory emulation with DOLIB (Distributed Object Library) to simplify parallel programming on the Intel Paragon. A molecular dynamics application is used as an example to illustrate the use of the DOLIB shared memory library. SOTON-PAR, a parallel molecular dynamics code with explicit message-passing using a Lennard-Jones 6-12 potential, is rewritten using DOLIB primitives. The resulting code has no explicit message primitives and resembles a serial code. The new code can perform dynamic load balancing and achieves better performance than the original parallel code with explicit message-passing.

  10. Study of iron structure stability in high temperature molten lead-bismuth eutectic with oxygen injection using molecular dynamics simulation

    SciTech Connect (OSTI)

    Arkundato, Artoto [Physics Department, Faculty of Mathematical and Natural Sciences, Jember University, Jl. Kalimantan 37 Jember (Indonesia); Su'ud, Zaki [Physics Department, Faculty of Mathematical and Natural Sciences, Bandung Institute of Technology, Jl. Ganesha 10, Bandung (Indonesia); Sudarko [Chemistry Department, Faculty of Mathematical and Natural Sciences, Jember University, Jl. Kalimantan 37 Jember (Indonesia); Shafii, Mohammad Ali [Physics Department, Faculty of Mathematical and Natural Sciences, Andalas University, Padang (Indonesia); Celino, Massimo [ENEA, CR Casaccia, Via Anguillarese 301, Rome (Italy)

    2014-09-30T23:59:59.000Z

    Corrosion of structural materials in high temperature molten lead-bismuth eutectic is a major problem for design of PbBi cooled reactor. One technique to inhibit corrosion process is to inject oxygen into coolant. In this paper we study and focus on a way of inhibiting the corrosion of iron using molecular dynamics method. For the simulation results we concluded that effective corrosion inhibition of iron may be achieved by injection 0.0532 wt% to 0.1156 wt% oxygen into liquid lead-bismuth. At this oxygen concentration the structure of iron material will be maintained at about 70% in bcc crystal structure during interaction with liquid metal.

  11. Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser Induced Flourescence Studies

    SciTech Connect (OSTI)

    Kuta, Jadwiga; Wander, Matthew C F.; Wang, Zheming; Jiang, Siduo; Wall, Nathalie; Clark, Aurora E.

    2011-11-08T23:59:59.000Z

    Molecular dynamics simulations were performed to examine trends in trivalent lanthanide [Ln(III)] sorption to quartz surface SiOH0 and SiO- sites across the 4f period. Complementary laser induced fluorescence studies examined Eu(III) sorption to quartz at varying ionic strength such that the surface sorbed species could be extrapolated at zero ionic strength, the conditions under which the simulations are performed. This allowed for direct comparison of the data, enabling a molecular understanding of the surface sorbed species and the role of the ion surface charge density upon the interfacial reactivity. Thus, this combined theoretical and experimental approach aids in the prediction of the fate of trivalent radioactive contaminants at temporary and permanent nuclear waste storage sites. Potential of mean force molecular dynamics, as well as simulations of pre-sorbed Ln(III) species agrees with the spectroscopic study of Eu(III) sorption, indicating that strongly bound inner-sphere complexes are formed upon sorption to an SiO- site. The coordination shell of the ion contains 6-7 waters of hydration and it is predicted that surface OH groups dissociate from the quartz and bind within the inner coordination shell of Eu(III). Molecular simulations predict less-strongly bound inner2 sphere species in early lanthanides and more strongly bound species in late lanthanides, following trends in the ionic radius of the 4f ions. The participation of surface dissociated OHgroups within the inner coordination shell of the Ln(III) ion is, however, consistent across the series studied. Sorption to a fully protonated quartz surface is not predicted to be favorable by any Ln(III), except perhaps Lu.

  12. Using the FLUENT computational fluid dynamics code to model the NACOK corrosion test

    E-Print Network [OSTI]

    Parks, Benjamin T

    2004-01-01T23:59:59.000Z

    As a part of advancing nuclear technology, computational fluid dynamics (CFD) analysis offers safer and lower-cost results relative to experimental work. Its use as a safety analysis tool is gaining much broader acceptance ...

  13. BEAM DYNAMICS SIMULATIONS FOR A DC GUN BASED INJECTOR FOR PERL...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    DC gun. The schematic layout of a PERL DC gun based injector and its preliminary beam dynamics are presented in this paper. The transverse and longitudinal emittance of photo-...

  14. Stokesian dynamic simulations and analyses of interfacial and bulk colloidal fluids

    E-Print Network [OSTI]

    Anekal, Samartha Guha

    2006-10-30T23:59:59.000Z

    , and hydrodynamic forces to model dynamics of colloidal dispersions. In addition, we develop theoretical expressions for quantifying self-diffusion in colloids interacting via different particle-particle and particle-wall potentials. Specifically, we have used...

  15. Simulation of the dynamic behaviour of a geared transmission on hydrodynamic journal bearings

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    and bearings, oil injection, thermal effects, non Newtonian lubricant, etc. On the other hand, the dynamic whose reactions are calculated solving the lubrication equation presented in [3] under the short bearing

  16. Dynamics of a globular protein and its hydration water studied by neutron scattering and MD simulations

    E-Print Network [OSTI]

    Chen, Sow-Hsin

    2010-01-01T23:59:59.000Z

    This review article describes our neutron scattering experiments made in the past four years for the understanding of the single-particle (hydrogen atom) dynamics of a protein and its hydration water and the strong coupling ...

  17. On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase

    E-Print Network [OSTI]

    Rossi, Mariana; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele

    2014-01-01T23:59:59.000Z

    Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer (LMon) model and a mixed quantum-classical (MQC) model as representatives of the first family of methods, and centroid molecular dynamics (CMD) and thermostatted ring polymer molecular dynamics (TRPMD) as examples of the latter. We use as benchmarks D$_2$O doped with HOD and pure H$_2$O at three distinc...

  18. Development Of An Experiment For Measuring Flow Phenomena Occurring In A Lower Plenum For VHTR CFD Assessment

    SciTech Connect (OSTI)

    D. M. McEligot; K.G. Condie; G. E. Mc Creery; H. M. Mc Ilroy

    2005-09-01T23:59:59.000Z

    The objective of the present report is to document the design of our first experiment to measure generic flow phenomena expected to occur in the lower plenum of a typical prismatic VHTR (Very High Temperature Reactor) concept. In the process, fabrication sketches are provided for the use of CFD (computational fluid dynamics) analysts wishing to employ the data for assessment of their proposed codes. The general approach of the project is to develop new benchmark experiments for assessment in parallel with CFD and coupled CFD/systems code calculations for the same geometry. One aspect of the complex flow in a prismatic VHTR is being addressed: flow and thermal mixing in the lower plenum ("hot streaking" issue). Current prismatic VHTR concepts were examined to identify their proposed flow conditions and geometries over the range from normal operation to decay heat removal in a pressurized cooldown. Approximate analyses were applied to determine key non-dimensional parameters and their magnitudes over this operating range. The flow in the lower plenum can locally be considered to be a situation of multiple jets into a confined crossflow -- with obstructions. Flow is expected to be turbulent with momentum-dominated turbulent jets entering; buoyancy influences are estimated to be negligible in normal full power operation. Experiments are needed for the combined features of the lower plenum flows. Missing from the typical jet experiments available are interactions with nearby circular posts and with vertical posts in the vicinity of vertical walls - with near stagnant surroundings at one extreme and significant crossflow at the other.

  19. S A N D I A M I S S I O N

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    dynamics (CFD) simulations and uncertainty analyses. The project developed new mathematical uncertainty quantification techniques and applied them, in combination with...

  20. A PARTICLE SIMULATION CODE FOR LONGITUDINAL DYNAMICS OF HEAVY ION BEAMS

    E-Print Network [OSTI]

    Sternlieb, A.

    2010-01-01T23:59:59.000Z

    Energy under Contract No. W-7405-ENG-48. Fiji. 1: Flow ChartEnergy under Contract W-7405-ENG-48 LBL-12205 HI-FAN-144 Aunder Contract No. W-7405-ENG-48. A Particle Simulation Code

  1. An efficient algorithm for blade loss simulations applied to a high-order rotor dynamics problem

    E-Print Network [OSTI]

    Parthasarathy, Nikhil Kaushik

    2004-09-30T23:59:59.000Z

    In this thesis, a novel approach is presented for blade loss simulation of an aircraft gas turbine rotor mounted on rolling element bearings with squeeze film dampers, seal rub and enclosed in a flexible housing. The modal truncation augmentation...

  2. A Finite Element-Multibody Dynamics Co-simulation Methodology Applied to FAST

    E-Print Network [OSTI]

    Suryakumar, Vishvas Samuel

    2013-05-02T23:59:59.000Z

    . To synchronize the coupling variables, a Gauss-Seidel type iterative algorithm is used. The resulting fixed-point iterations are accelerated using Aitken’s adaptive relaxation technique. The methodology is evaluated for FAST, a wind turbine aeroelastic simulation...

  3. Author's personal copy Experimental validation of large-scale simulations of dynamic fracture along

    E-Print Network [OSTI]

    Rosakis, Ares J.

    in monolithic homo- geneous brittle solids and along weak interfaces between homo- geneous solids has also been for the fitting of parameters. Then, the results of these simulations are validated against those of experiments

  4. Experimental validation of large-scale simulations of dynamic fracture along weak planes

    E-Print Network [OSTI]

    Huerta, Antonio

    of the opening-mode crack initiation and the subsequent crack growth phenomenon both in monolithic homo- geneous are often insufficient to completely setup a simulation, which therefore leaves room for the fitting

  5. A microphysical and dynamical comparison of the observed and simulated structure of a Florida area thunderstorm

    E-Print Network [OSTI]

    Chadwick, Virginia Alyson

    2003-01-01T23:59:59.000Z

    , but often overestimated the magnitude of the horizontal components and underestimated those of the vertical components. Despite possessing weaker updrafts than found in the observed storm, the simulation produced stronger, deeper cores with inflated...

  6. Formal Calibration Methodology for CFD Model Development to Support the Operation of Energy Efficient Buildings

    E-Print Network [OSTI]

    Hajdukiewicz, M.; Keane, M.; O'Flynn, B.; O'Grady, W.

    2010-01-01T23:59:59.000Z

    controlled internal environments. In this research a CFD model of the internal environment of an office space will be developed. The CFD model will then be calibrated using real data taken from a well-positioned wireless sensor network and weather station...

  7. Graphite Oxidation Simulation in HTR Accident Conditions

    SciTech Connect (OSTI)

    El-Genk, Mohamed

    2012-10-19T23:59:59.000Z

    Massive air and water ingress, following a pipe break or leak in steam-generator tubes, is a design-basis accident for high-temperature reactors (HTRs). Analysis of these accidents in both prismatic and pebble bed HTRs requires state-of-the-art capability for predictions of: 1) oxidation kinetics, 2) air ?helium gas mixture stratification and diffusion into the core following the depressurization, 3) transport of multi-species gas mixture, and 4) graphite corrosion. This project will develop a multi-dimensional, comprehensive oxidation kinetics model of graphite in HTRs, with diverse capabilities for handling different flow regimes. The chemical kinetics/multi-species transport model for graphite burning and oxidation will account for temperature-related changes in the properties of graphite, oxidants (O2, H2O, CO), reaction products (CO, CO2, H2, CH4) and other gases in the mixture (He and N2). The model will treat the oxidation and corrosion of graphite in geometries representative of HTR core component at temperatures of 900°C or higher. The developed chemical reaction kinetics model will be user-friendly for coupling to full core analysis codes such as MELCOR and RELAP, as well as computational fluid dynamics (CFD) codes such as CD-adapco. The research team will solve governing equations for the multi-dimensional flow and the chemical reactions and kinetics using Simulink, an extension of the MATLAB solver, and will validate and benchmark the model's predictions using reported experimental data. Researchers will develop an interface to couple the validated model to a commercially available CFD fluid flow and thermal-hydraulic model of the reactor , and will perform a simulation of a pipe break in a prismatic core HTR, with the potential for future application to a pebble-bed type HTR.

  8. Computational Fluid Dynamics Framework for Turbine Biological Performance Assessment

    SciTech Connect (OSTI)

    Richmond, Marshall C.; Serkowski, John A.; Carlson, Thomas J.; Ebner, Laurie L.; Sick, Mirjam; Cada, G. F.

    2011-05-04T23:59:59.000Z

    In this paper, a method for turbine biological performance assessment is introduced to bridge the gap between field and laboratory studies on fish injury and turbine design. Using this method, a suite of biological performance indicators is computed based on simulated data from a computational fluid dynamics (CFD) model of a proposed turbine design. Each performance indicator is a measure of the probability of exposure to a certain dose of an injury mechanism. If the relationship between the dose of an injury mechanism and frequency of injury (dose-response) is known from laboratory or field studies, the likelihood of fish injury for a turbine design can be computed from the performance indicator. By comparing the values of the indicators from various turbine designs, the engineer can identify the more-promising designs. Discussion here is focused on Kaplan-type turbines, although the method could be extended to other designs. Following the description of the general methodology, we will present sample risk assessment calculations based on CFD data from a model of the John Day Dam on the Columbia River in the USA.

  9. Development of a Laboratory Verified Single-Duct VAV System Model with Fan Powered Terminal Units Optimized Using Computational Fluid Dynamics

    E-Print Network [OSTI]

    Davis, Michael A.

    2011-10-21T23:59:59.000Z

    the static pressure drop as air passed through the unit over the full operating range of the FPTU. Computational fluid dynamics (CFD) models of typical a FPTU were developed and used to investigate opportunities for optimizing the design of FPTUs. The CFD...

  10. Molecular Dynamics Simulation of Water between Metal Walls under Electric Field: Dielectric Response and Dynamics after Field Reversal

    E-Print Network [OSTI]

    Kyohei Takae; Akira Onuki

    2015-03-08T23:59:59.000Z

    We study water between parallel metal walls under applied electric field accounting for the image effect at $T=298$ K. The electric field due to the surface charges serves to attract and orient nearby water molecules, while it tends to a constant determined by the mean surface charge density away from the walls. We find Stern boundary layers with thickness about $5$ $\\rm \\AA$ and a homogeneously polarized bulk region. The molecules in the layers more sensitively respond to the applied field than in the bulk. As a result, the potential drop in the layers is larger than that in the bulk unless the cell length exceeds 10 nm. We also examine the hydrogen bonds, which tend to make small angles with respect to the walls in the layers even without applied field. The average local field considerably deviates from the classical Lorentz field and the local field fluctuations are very large in the bulk. If we suppose a nanometer-size sphere around each molecule, the local field contribution from its exterior is nearly equal to that from the continuum electrostatics and that from its interior yields the deviation from the classical Lorentz field. As a nonequilibrium problem, we investigate the dynamics after a reversal of applied field, where the relaxation is mostly caused by large-angle rotational jumps after 1 ps due to the presence of the hydrogen bond network. The molecules undergoing these jumps themselves form hydrogen-bonded clusters heterogeneously distributed in space.

  11. Adapting SAFT-? perturbation theory to site-based molecular dynamics simulation. I. Homogeneous fluids

    SciTech Connect (OSTI)

    Ghobadi, Ahmadreza F.; Elliott, J. Richard, E-mail: elliot1@uakron.edu [Department of Chemical and Biomolecular Engineering, The University of Akron, Akron, Ohio 44325 (United States)

    2013-12-21T23:59:59.000Z

    In this work, we aim to develop a version of the Statistical Associating Fluid Theory (SAFT)-? equation of state (EOS) that is compatible with united-atom force fields, rather than experimental data. We rely on the accuracy of the force fields to provide the relation to experimental data. Although, our objective is a transferable theory of interfacial properties for soft and fused heteronuclear chains, we first clarify the details of the SAFT-? approach in terms of site-based simulations for homogeneous fluids. We show that a direct comparison of Helmholtz free energy to molecular simulation, in the framework of a third order Weeks-Chandler-Andersen perturbation theory, leads to an EOS that takes force field parameters as input and reproduces simulation results for Vapor-Liquid Equilibria (VLE) calculations. For example, saturated liquid density and vapor pressure of n-alkanes ranging from methane to dodecane deviate from those of the Transferable Potential for Phase Equilibria (TraPPE) force field by about 0.8% and 4%, respectively. Similar agreement between simulation and theory is obtained for critical properties and second virial coefficient. The EOS also reproduces simulation data of mixtures with about 5% deviation in bubble point pressure. Extension to inhomogeneous systems and united-atom site types beyond those used in description of n-alkanes will be addressed in succeeding papers.

  12. CO{sub 2} adsorption: Experimental investigation with kinetics verification and CFD reactor model validation

    SciTech Connect (OSTI)

    Breault, Ronald W, [U.S. DOE; Huckaby, Ernest D. [U.S. DOE; Shadle, Lawrence J [U.S. DOE; Spenik, James L. [REM Engineering PLLC

    2013-01-01T23:59:59.000Z

    The National Energy Technology Laboratory is investigating a new process for CO{sub 2} capture from large sources such as utility power generation facilities as an alternative to liquid amine based absorption processes. Many, but not all of these advanced dry processes are based upon sorbents composed of supported polyamines. In this analysis, experiments have been conducted in a small facility at different temperatures and compared to CFD reactor predictions using kinetics obtained from TGA tests. This particular investigation compares the predicted performance and the experimental performance of one of these new class of sorbents in a fluidized bed reactor. In the experiment, the sorbent absorbs CO{sub 2} from simulated flue gas in a riser reactor, separates the carbonated particles from the de-carbonated flue gas in a cyclone and then regenerates the sorbent, creating a concentrated stream of pure CO{sub 2} for sequestration. In this work, experimental measurements of adsorption are compared to predictions from a 3-dimensional non-isothermal reacting multiphase flow model. The effects of the gas flow rate and reactor temperature are explored. It is shown that the time duration for CO{sub 2} adsorption decreased for an increase in the gas flow. The details of the experimental facility and the model as well as the comparative analysis between the data and the simulation results are discussed.

  13. Fully 3D Multiple Beam Dynamics Processes Simulation for the Fermilab Tevatron

    SciTech Connect (OSTI)

    Stern, E.; Amundson, J.; Spentzouris, P; Valishev, A.; /Fermilab

    2010-06-01T23:59:59.000Z

    The Fermilab Tevatron has been, until 2010, the premier high-energy physics collider in the world. The data collected over the last decade by high-energy physics experiments running at the Tevatron have been analyzed to make important measurements in fundamental areas such as B meson masses and flavor oscillation, searches for the Higgs boson, and supersymmetry. Collecting these data at the limits of detectability has required the Tevatron to operate reliably at high beam intensities to maximize the number of collisions to analyze. This impressive achievement has been assisted by the use of HPC resources and software provided through the SciDAC program. This paper describes the enhancements to the BeamBeam3d code to realistically simulate the Tevatron, the validation of these simulations, and the improvement in equipment reliability and personal safety achieved with the aid of simulations.

  14. Deployment of a Suite of High-Performance Computational Tools for Multi-scale Multi-physics Simulation of Generation IV Reactors

    SciTech Connect (OSTI)

    Podowski, Michael Z

    2013-01-03T23:59:59.000Z

    The overall objective of this project has been to deploy advanced simulation capabilities for next generation reactor systems utilizing newly available, high-performance computing facilities. The approach includes the following major components: The development of new simulation capabilities using state-of-the-art computer codes of different scales: molecular dynamics (MD) level, DNS (FronTier and PHASTA) and CFD (NPHASE-CMFD); The development of advanced numerical solvers for large-size computational problems; The deployment of a multiple-code computational platform for multiscale simulations of gas/liquid two-phase flow during reactor transients and accidents; and Application of the new computational methodology to study the progression of loss-of-flow accident in sodium fast reactor (SFR).

  15. K-means clustering for optimal partitioning and dynamic load balancing of parallel hierarchical N-body simulations

    SciTech Connect (OSTI)

    Marzouk, Youssef M. [Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Room 3-342, Cambridge, MA 02139-4307 (United States)]. E-mail: ymarzou@sandia.gov; Ghoniem, Ahmed F. [Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Room 3-342, Cambridge, MA 02139-4307 (United States)]. E-mail: ghoniem@mit.edu

    2005-08-10T23:59:59.000Z

    A number of complex physical problems can be approached through N-body simulation, from fluid flow at high Reynolds number to gravitational astrophysics and molecular dynamics. In all these applications, direct summation is prohibitively expensive for large N and thus hierarchical methods are employed for fast summation. This work introduces new algorithms, based on k-means clustering, for partitioning parallel hierarchical N-body interactions. We demonstrate that the number of particle-cluster interactions and the order at which they are performed are directly affected by partition geometry. Weighted k-means partitions minimize the sum of clusters' second moments and create well-localized domains, and thus reduce the computational cost of N-body approximations by enabling the use of lower-order approximations and fewer cells. We also introduce compatible techniques for dynamic load balancing, including adaptive scaling of cluster volumes and adaptive redistribution of cluster centroids. We demonstrate the performance of these algorithms by constructing a parallel treecode for vortex particle simulations, based on the serial variable-order Cartesian code developed by Lindsay and Krasny [Journal of Computational Physics 172 (2) (2001) 879-907]. The method is applied to vortex simulations of a transverse jet. Results show outstanding parallel efficiencies even at high concurrencies, with velocity evaluation errors maintained at or below their serial values; on a realistic distribution of 1.2 million vortex particles, we observe a parallel efficiency of 98% on 1024 processors. Excellent load balance is achieved even in the face of several obstacles, such as an irregular, time-evolving particle distribution containing a range of length scales and the continual introduction of new vortex particles throughout the domain. Moreover, results suggest that k-means yields a more efficient partition of the domain than a global oct-tree.

  16. Preliminary Comparison of Reaction Rate theory and Object Kinetic Monte Carlo Simulations of Defect Cluster Dynamics under Irradiation

    SciTech Connect (OSTI)

    Stoller, Roger E [ORNL; Golubov, Stanislav I [ORNL; Becquart, C. S. [Universite de Lille; Domain, C. [EDF R& D, Clamart, France

    2006-09-01T23:59:59.000Z

    The multiscale modeling scheme encompasses models from the atomistic to the continuum scale. Phenomena at the mesoscale are typically simulated using reaction rate theory (RT), Monte Carlo (MC), or phase field models. These mesoscale models are appropriate for application to problems that involve intermediate length scales ( m to >mm), and timescales from diffusion (~ s) to long-term microstructural evolution (~years). Phenomena at this scale have the most direct impact on mechanical properties in structural materials of interest to nuclear energy systems, and are also the most accessible to direct comparison between the results of simulations and experiments. Recent advances in computational power have substantially expanded the range of application for MC models. Although the RT and MC models can be used simulate the same phenomena, many of the details are handled quite differently in the two approaches. A direct comparison of the RT and MC descriptions has been made in the domain of point defect cluster dynamics modeling, which is relevant to both the nucleation and evolution of radiation-induced defect structures. The relative merits and limitations of the two approaches are discussed, and the predictions of the two approaches are compared for specific irradiation conditions.

  17. 1310 / JOURNAL OF ENGINEERING MECHANICS / DECEMBER 2001 DYNAMIC LOAD SIMULATOR: DEVELOPMENT OF A PROTOTYPE

    E-Print Network [OSTI]

    Kareem, Ahsan

    and inertial loads are introduced to model the effects of wind, waves, or earthquakes. On the other hand, DLS, respectively. Some of the problems with the use of wind tunnels and wave tanks for dynamic testing arise from the inconvenience in modeling structural behavior due to similitude mismatch. Both wind tun- nels and wave tanks

  18. Finite Element Modelling and Molecular Dynamic Simulations of Carbon nanotubes/ Polymer Composites

    E-Print Network [OSTI]

    Gaddamanugu, Dhatri

    2010-07-14T23:59:59.000Z

    the velocities of carbon atoms in the nanotube. Results show that the Young's modulus increases with tube diameter in molecular mechanics whereas decreases in molecular dynamics since the inter-atomic potential due to chemical reactions between the atoms is taken...

  19. Simulation of Gas Dynamic Behavior in Dry-Wall Inertial Fusion Energy Chambers

    E-Print Network [OSTI]

    Tillack, Mark

    . In this work, the code TSUNAMI [2] was used to model chamber gas dynamics for different shapes, sizes of size scaling. Previous- ly, TSUNAMI was used primarily for studying liquid protec- ted chambers which the basic response charac- teristics (with emphasis on the evolution towards a quiescent state

  20. Particle--Mesh Ewald and rRESPA for Parallel Molecular Dynamics Simulations

    E-Print Network [OSTI]

    Plimpton, Steve

    ` (` \\Gamma ` 0 ) 2 + X dihedrals K OE p [1 + d p cos(n p OE)] \\Lambda MS 1111, Sandia National Laboratories Roy Pollock y Mark Stevens z Abstract The parallel implementation of a molecular dynamics code for the system of N atoms that is typically of the form E = X bonds K b (r \\Gamma r 0 ) 2 + X angles K