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1

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

E-Print Network [OSTI]

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

Tullis, Stephen

2

CFD Simulation of Riser VIV  

E-Print Network [OSTI]

The dissertation presents a CFD approach for 3D simulation of long risers. Long riser VIV simulation is at the frontier of the CFD research area due to its high demand on computational resources and techniques. It also has broad practical...

Huang, Zhiming

2012-07-16T23:59:59.000Z

3

On spurious behavior of CFD simulations  

SciTech Connect (OSTI)

Spurious behavior in underresolved grids and/or semi-implicit temporal discretizations for four computational fluid dynamics (CFD) simulations are studied. The numerical simulations consist of (a) a 1-D chemically relaxed nonequilibrium model, (b) the direct numerical simulation (DNS) of 2-D incompressible flow over a backward facing step, (c) a loosely-coupled approach for a 2-D fluid-structure interaction, and (d) a 3-D compressible unsteady flow simulation of vortex breakdown in delta wings. Using knowledge from dynamical systems theory, various types of spurious behaviors that are numerical artifacts were systematically identified. These studies revealed the various possible dangers of misinterpreting numerical simulation of realistic complex flows that are constrained by the available computing power. In large scale computations underresolved grids, semi-implicit procedures, loosely-coupled implicit procedures, and insufficiently long time integration in DNS are most often unavoidable. Consequently, care must be taken in both computation and in interpretation of the numerical data. The results presented confirm the important role that dynamical systems theory can play in the understanding of the nonlinear behavior of numerical algorithms and in aiding the identification of the sources of numerical uncertainties in CFD.

Yee, H.C. [National Aeronautics and Space Administration, Moffett Field, CA (United States). Ames Research Center; Torczynski, J.R. [Sandia National Labs., Albuquerque, NM (United States); Morton, S.A.; Visbal, M.R. [Wright Lab., Wright-Patterson AFB, OH (United States); Sweby, P.K. [Univ. of Reading (United Kingdom)

1997-05-01T23:59:59.000Z

4

Gasification CFD Modeling for Advanced Power Plant Simulations  

SciTech Connect (OSTI)

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.

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

2005-09-01T23:59:59.000Z

5

CFD simulation of neutral ABL flows Xiaodong Zhang  

E-Print Network [OSTI]

Title: CFD simulation of neutral ABL flows Division: Aero-elastic Design ­ Wind Energy Division Risø flow field over different terrains employing Fluent 6.3 software. How accurate the simulation could.5 Comparison and conclusion 22 3.6 Closure 24 4 CFD Simulation of the Askervein Hill 24 4.1 Simulation

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]

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...

D'Sousa, Cedric Benedict

1997-01-01T23:59:59.000Z

7

Multiscale CFD simulations of entrained flow gasification  

E-Print Network [OSTI]

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, ...

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

2011-01-01T23:59:59.000Z

8

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

SciTech Connect (OSTI)

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.

Dr. Chenn Zhou

2008-10-15T23:59:59.000Z

9

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

E-Print Network [OSTI]

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...

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

2006-01-01T23:59:59.000Z

10

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

E-Print Network [OSTI]

and CFD. This investigation implemented these concepts and developed an integrated building design tool, E, West Lafayette, IN 47907-2088, USA Abstract The integration of building energy simulation (ES of the integrated building simulation over the separated energy simulation and computational

Chen, Qingyan "Yan"

11

European Conference on Computational Fluid Dynamics ECCOMAS CFD 2006  

E-Print Network [OSTI]

aluminum tubes due to the passage of ethylene-oxygen detonation waves is presented. 1 INTRODUCTION The Center for Simulation of Dynamic Response of Materials at the California In- stitute of Technology has reliably with such a "weakly coupled" method, when the evolving interface geometry and velocities

Barr, Al

12

Dynamic Positioning Simulator Dynamic Positioning Simulator  

E-Print Network [OSTI]

Simulator 5 / 24 #12;Dynamic Positioning Simulator Dynamic Positioning Why Dynamic Positioning? Advantages Dynamic Positioning: No tugboats needed; Offshore set-up is quick; Power saving; Precision situations more on Ship: Wind Force Fw = 1 2 air V 2 rw CXw (rw )AT 1 2 air V 2 rw CYw (rw )AL Mw = 1 2 air V 2 rw CMw (rw

Vuik, Kees

13

Solution characters of iterative coupling between energy simulation and CFD programs  

E-Print Network [OSTI]

third of the primary energy consumption and two thirds of the electricity. Designing an energy/heating loads, coil loads, and energy consumption can be obtained on an hourly or sub-hourly basis for a period1 Solution characters of iterative coupling between energy simulation and CFD programs Zhiqiang

Chen, Qingyan "Yan"

14

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

E-Print Network [OSTI]

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

Utah, University of

15

Designing high power targets with computational fluid dynamics (CFD)  

SciTech Connect (OSTI)

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.

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

2013-11-07T23:59:59.000Z

16

CFD simulations of enhanced condensational growth (ECG) applied to respiratory drug delivery with comparisons to in vitro data  

E-Print Network [OSTI]

CFD simulations of enhanced condensational growth (ECG) applied to respiratory drug delivery t Enhanced condensational growth (ECG) is a newly proposed concept for respiratory drug delivery in which and evaluate a CFD model of ECG in a simple tubular geometry with direct comparisons to in vitro results

Frey, Pascal

17

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

E-Print Network [OSTI]

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 ...

Zhai, Zhiqiang, 1971-

2003-01-01T23:59:59.000Z

18

CFD SIMULATION OF PROPOSED VALIDATION DATA FOR A FLOW PROBLEM RECONFIGURED TO ELIMINATE AN UNDESIRABLE FLOW INSTABILITY  

SciTech Connect (OSTI)

The U. S. Department of Energy (DOE) is supporting the development of a next generation nuclear plant (NGNP), which will be based on a very high temperature reactor (VHTR) design. The VHTR is a single-phase helium-cooled reactor wherein the helium will be heated initially to 750 °C and later to temperatures approaching 1000 °C. The high temperatures are desired to increase reactor efficiency and to provide a heat source for the manufacture of hydrogen and other applications. While computational fluid dynamics (CFD) has not been used in the past to design or license nuclear reactors in the U. S., it is expected that CFD will be used in the design and safety analysis of forthcoming designs. This is partly because of the maturity of CFD and partly because detailed information is desired of the flow and heat transfer inside the reactor to avoid hot spots and other conditions that might compromise reactor safety. Numerical computations of turbulent flow should be validated against experimental data for flow conditions that contain some or all of the physics expected in the thermal fluid machinery of interest. To this end, a scaled model of a narrow slice of the lower plenum of the prismatic VHTR was constructed and installed in the Idaho National Laboratory’s (INL) matched index of refraction (MIR) test facility and data were taken. The data were then studied and compared to CFD calculations to help determine their suitability for validation data. One of the main findings was that the inlet data, which were measured and controlled by calibrated mass flow rotameters and were also measured using detailed stereo particle image velocimetry (PIV) showed considerable discrepancies in mass flow rate between the two methods. The other finding was that a randomly unstable recirculation zone occurs in the flow. This instability has a very significant effect on the flow field in the vicinity of the inlet jets. Because its time scale is long and because it is apparently a random instability, it was deemed undesirable for a validation data set. It was predicted using CFD that by eliminating the first of the four jets, the recirculation zone could be stabilized. The present paper reports detailed results for the three-jet case with comparisons to the four-jet data inasmuch as three-jet data are still unavailable. Hence, the present simulations are true or blind predictions.

Richard W. Johnson; Hugh M. McIlroy

2010-08-01T23:59:59.000Z

19

With faster processors and better numerical techniques, computational fluid dynamics (CFD) tools have revolutionized engineering design and optimization--  

E-Print Network [OSTI]

With faster processors and better numerical techniques, computational fluid dynamics (CFD) tools have revolutionized engineering design and optimization-- limiting expensive experimentation and Engineering Division (GED) at Southwest Research Institute® (SwRI®) has extensive experience and capabilities

Chapman, Clark R.

20

Three-dimensional Computational Fluid Dynamics (CFD) modeling of dry spent nuclear fuel storage canisters  

SciTech Connect (OSTI)

One of the interim storage configurations being considered for aluminum-clad foreign research reactor fuel, such as the Material and Testing Reactor (MTR) design, is in a dry storage facility. To support design studies of storage options, a computational and experimental program was conducted at the Savannah River Site (SRS). The objective was to develop computational fluid dynamics (CFD) models which would be benchmarked using data obtained from a full scale heat transfer experiment conducted in the SRS Experimental Thermal Fluids Laboratory. The current work documents the CFD approach and presents comparison of results with experimental data. CFDS-FLOW3D (version 3.3) CFD code has been used to model the 3-dimensional convective velocity and temperature distributions within a single dry storage canister of MTR fuel elements. For the present analysis, the Boussinesq approximation was used for the consideration of buoyancy-driven natural convection. Comparison of the CFD code can be used to predict reasonably accurate flow and thermal behavior of a typical foreign research reactor fuel stored in a dry storage facility.

Lee, S.Y.

1997-06-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


21

Application of computational fluid dynamics (CFD) to nuclear applications.  

SciTech Connect (OSTI)

Detailed analysis of a quarter channel was performed using VIPRE and CFX. Results show that VIPRE and CFX agree closely in both cross-sectionally averaged axial temperature and cross-sectionally averaged axial velocity profiles. Detailed temperature distributions in the radial direction over 1mm from the clad surface towards the center of the channel were calculated using CFX, showing significant local variation. This information can be used for example, to determine if this temperature will lead to bubble nucleation. Quarter subassembly calculations were made with both VIPRE and STAR-CD. Comparison between the solutions show that the two codes yield very similar solutions under comparable conditions. However, the STAR-CD CFD calculation provides the analyst with much more detailed flow and temperature distributions than can be predicted by a one-dimensional code such as VIPRE. In addition, a 60 million cell one-eighth reactor core calculation was made using STAR-CD. This analysis showed the importance of accurately predicting the flow and temperature fields in all assemblies simultaneously with modern parallel processing technology, practical turnaround for these types of calculation can be obtained.

Brewster, R. A.; Jonnavithula, S.; Rizwan-Uddin; Rock, D. T.; Weber, D. P.; Wei, T. Y. C.

1999-02-08T23:59:59.000Z

22

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...

23

Uncovering MIT wind myths through micro-climatological CFD analysis  

E-Print Network [OSTI]

Popular campus myths of unusually strong pedestrian level winds are investigated with a Computational Fluid Dynamics (CFD) approach. The numerical simulations confirm the existence of the reported phenomena and provide a qualitative explanation of their physical mechanisms.

Kalmikov, Alexander

2013-01-01T23:59:59.000Z

24

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

SciTech Connect (OSTI)

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.

JACKSON VL

2011-08-31T23:59:59.000Z

25

Multi-phasing CFD  

SciTech Connect (OSTI)

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)

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

26

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

E-Print Network [OSTI]

. SCI can be easily integrated into new CFD programs. Introduction Advanced building design requests and pressure distributions that are crucial for thermal comfort and building structure designs. TraditionallyA Simple Interface to Computational Fluid Dynamics Programs for Building Environment Simulations

Chen, Qingyan "Yan"

27

Practical issues on CFD use and some industry aspects on research with CFD  

E-Print Network [OSTI]

Tampere #12;Our core areas of engineering are: Computational Fluid Dynamics (CFD) Structural Analysis (FEMPractical issues on CFD use and some industry aspects on research with CFD Sture Boström, 24.3.2011 Process Flow Ltd Oy www.processflow.fi #12;Outline Process Flow Ltd Oy Industrial example: CFD analysis

Zevenhoven, Ron

28

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

E-Print Network [OSTI]

?....................................................................................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...

Yesilyurt, Gokhan

2004-09-30T23:59:59.000Z

29

CFD analysis uncovers ways to lower condenser pressure drop  

SciTech Connect (OSTI)

This article describes the use of computer simulation to evaluate condenser performance and evaluate proposed modifications to the condenser. The topics of the article include the basic principles of computational fluid dynamics (CFD), surface condenser design, performance evaluation, pressure drop reduction, application to a United Kingdom utility.

Rhodes, N.; Bell, R.J.

1994-05-01T23:59:59.000Z

30

Evaluation of a CFD-model for simulation of simplified flow conditioners  

SciTech Connect (OSTI)

Perforated plate flow conditioners are used to generate a fully developed turbulent flow profile upstream of an orifice meter. It is very time-consuming to measure the effect of a flow conditioner for different upstream flow profiles. Therefore a project is initiated to evaluate the performance of a computational fluid computer code for this purpose. If the code correctly predicts the flow characteristics downstream of more complex flow conditioners. In this study a k-{var_epsilon} CFD-model was used to predict the flow downstream of obstruction plates having one large or nine small holes. Both mean velocity, turbulent kinetic energy, k, and the dissipation rate of turbulent kinetic energy, {var_epsilon}, were calculated and compared against measured data. The results indicate that it is possible to predict the mean velocity well and that the accuracy of the predicted k and {var_epsilon} depends on the complexity of the flow.

Erdal, A. [Statoil/K-LAB, Haugesund (Norway); Torbergsen, L.E.; Rimestad, S.; Krogstad, P.A. [Norwegian Inst. of Technology, Trondheim (Norway)

1995-12-31T23:59:59.000Z

31

Computational Fluid Dynamics Simulation of Fluidized Bed Polymerization Reactors  

SciTech Connect (OSTI)

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.

Rong Fan

2006-08-09T23:59:59.000Z

32

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

E-Print Network [OSTI]

for the correct prediction of the convective heat. A finer grid resolution in CFD does not always lead to a more conservation equations of flow on these grid cells. As shown in Figure 1(a), CFD calculates convective heat1 NUMERICAL DETERMINATION AND TREATMENT OF CONVECTIVE HEAT TRANSFER COEFFICIENT IN THE COUPLED

Chen, Qingyan "Yan"

33

Modeling Molecular Dynamics from Simulations  

SciTech Connect (OSTI)

Many important processes in biology occur at the molecular scale. A detailed understanding of these processes can lead to significant advances in the medical and life sciences. For example, many diseases are caused by protein aggregation or misfolding. One approach to studying these systems is to use physically-based computational simulations to model the interactions and movement of the molecules. While molecular simulations are computationally expensive, it is now possible to simulate many independent molecular dynamics trajectories in a parallel fashion by using super- or distributed- computing methods such as Folding@Home or Blue Gene. The analysis of these large, high-dimensional data sets presents new computational challenges. In this seminar, I will discuss a novel approach to analyzing large ensembles of molecular dynamics trajectories to generate a compact model of the dynamics. This model groups conformations into discrete states and describes the dynamics as Markovian, or history-independent, transitions between the states. I will discuss why the Markovian state model (MSM) is suitable for macromolecular dynamics, and how it can be used to answer many interesting and relevant questions about the molecular system. I will also discuss many of the computational and statistical challenges in building such a model, such as how to appropriately cluster conformations, determine the statistical reliability, and efficiently design new simulations.

Hinrichs, Nina Singhal (University of Chicago) [University of Chicago

2009-01-28T23:59:59.000Z

34

E-Print Network 3.0 - aerosol cfd model Sample Search Results  

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

Laboratory Collection: Engineering 14 Solution characters of iterative coupling between energy simulation and CFD programs Summary: type of airflow models. CFD predicts the...

35

Performance of a municipal solid waste (MSW) incinerator predicted with a computational fluid dynamics (CFD) code  

SciTech Connect (OSTI)

The purpose of this paper is to investigate by the means of numerical simulation the performance of the MSW incinerator with of Vercelli (Italy). FLUENT, a finite-volumes commercial code for Fluid Dynamics has been used to predict the 3-D reacting flows (gaseous phase) within the incinerator geometry, in order to estimate if the three conditions settled by the Italian law (P.D. 915 / 82) are respected: (a) Flue gas temperature at the input of the secondary combustion chamber must exceed 950 C. (b) Oxygen concentration in the same section must exceed 6 %. (c) Residence time for the flue gas in the secondary combustion chamber must exceed 2 seconds. The model of the incinerator has been created using the software pre-processing facilities (wall, input, outlet and live cells), together with the set-up of boundary conditions. There are also imposed the combustion constants (stoichiometry, heat of combustion, air excess). The solving procedure transforms at the level of each live cell the partial derivative equations in algebraic equations, computing the velocities field, the temperatures, gases concentration, etc. These predicted values were compared with the design properties, and the conclusion was that the conditions (a), (b), (c), are respected in normal operation. The powerful graphic interface helps the user to visualize the magnitude of the computed parameters. These results may be successfully used for the design and operation improvements for MSW incinerators. This fact will substantially increase the efficiency, reduce pollutant emissions and optimize the plant overall performance.

Anglesio, P.; Negreanu, G.P.

1998-07-01T23:59:59.000Z

36

Accelerated Molecular Dynamics Simulation of Thermal Desorption.  

E-Print Network [OSTI]

??Desorption is a process ubiquitous in phenomena involving surfaces. However, it has rarely been simulated on the molecular level. Molecular dynamics simulation can provide the… (more)

Becker, Kelly

2008-01-01T23:59:59.000Z

37

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

E-Print Network [OSTI]

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

Hu, Huosheng

38

The Dalles Dam, Columbia River: Spillway Improvement CFD Study  

SciTech Connect (OSTI)

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.

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

2006-06-01T23:59:59.000Z

39

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

SciTech Connect (OSTI)

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.

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

2008-12-01T23:59:59.000Z

40

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

SciTech Connect (OSTI)

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.

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

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


41

CFD analysis of laminar oscillating flows  

SciTech Connect (OSTI)

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.

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

2001-01-01T23:59:59.000Z

42

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...

43

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...

44

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...

45

Predicting aerodynamic characteristic of typical wind turbine airfoils using CFD  

SciTech Connect (OSTI)

An investigation was conducted into the capabilities and accuracy of a representative computational fluid dynamics code to predict the flow field and aerodynamic characteristics of typical wind-turbine airfoils. Comparisons of the computed pressure and aerodynamic coefficients were made with wind tunnel data. This work highlights two areas in CFD that require further investigation and development in order to enable accurate numerical simulations of flow about current generation wind-turbine airfoils: transition prediction and turbulence modeling. The results show that the laminar-to turbulent transition point must be modeled correctly to get accurate simulations for attached flow. Calculations also show that the standard turbulence model used in most commercial CFD codes, the k-e model, is not appropriate at angles of attack with flow separation. 14 refs., 28 figs., 4 tabs.

Wolfe, W.P. [Sandia National Labs., Albuquerque, NM (United States); Ochs, S.S. [Iowa State Univ., Ames, IA (United States). Aerospace Engineering Dept.

1997-09-01T23:59:59.000Z

46

DEMAND SIMULATION FOR DYNAMIC TRAFFIC ASSIGNMENT  

E-Print Network [OSTI]

of the response of travelers to real-time pre- trip information. The demand simulator is an extension of dynamicDEMAND SIMULATION FOR DYNAMIC TRAFFIC ASSIGNMENT Constantinos Antoniou, Moshe Ben-Akiva, Michel Bierlaire, and Rabi Mishalani Massachusetts Institute of Technology, Cambridge, MA 02139 Abstract

Bierlaire, Michel

47

Ship hull resistance calculations using CFD methods  

E-Print Network [OSTI]

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 ...

Voxakis, Petros

2012-01-01T23:59:59.000Z

48

Model Validation with Hybrid Dynamic Simulation  

SciTech Connect (OSTI)

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.

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

2006-06-18T23:59:59.000Z

49

VALIDATION OF MASSIVELY PARALLEL SIMULATIONS OF DYNAMIC FRACTURE AND  

E-Print Network [OSTI]

VALIDATION OF MASSIVELY PARALLEL SIMULATIONS OF DYNAMIC FRACTURE AND FRAGMENTATION OF BRITTLE element simulations of dynamic fracture and fragmentation of brittle solids are presented. Fracture the results of massively parallel numerical simulations of dynamic fracture and fragmentation in brittle

Barr, Al

50

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

E-Print Network [OSTI]

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

Szu Cheng, CHIEN

2013-01-01T23:59:59.000Z

51

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...

52

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...

53

Multi-Phase CFD Modeling of Solid Sorbent Carbon Capture System  

SciTech Connect (OSTI)

Computational fluid dynamics (CFD) simulations are used to investigate a low temperature post-combustion carbon capture reactor. The CFD models are based on a small scale solid sorbent carbon capture reactor design from ADA-ES and Southern Company. The reactor is a fluidized bed design based on a silica-supported amine sorbent. CFD models using both Eulerian-Eulerian and Eulerian-Lagrangian multi-phase modeling methods are developed to investigate the hydrodynamics and adsorption of carbon dioxide in the reactor. Models developed in both FLUENT® and BARRACUDA are presented to explore the strengths and weaknesses of state of the art CFD codes for modeling multi-phase carbon capture reactors. The results of the simulations show that the FLUENT® Eulerian-Lagrangian simulations (DDPM) are unstable for the given reactor design; while the BARRACUDA Eulerian-Lagrangian model is able to simulate the system given appropriate simplifying assumptions. FLUENT® Eulerian-Eulerian simulations also provide a stable solution for the carbon capture reactor given the appropriate simplifying assumptions.

Ryan, Emily M.; DeCroix, David; Breault, Ronald W.; Xu, Wei; Huckaby, E. D.; Saha, Kringan; Darteville, Sebastien; Sun, Xin

2013-07-30T23:59:59.000Z

54

Multi-phase CFD modeling of solid sorbent carbon capture system  

SciTech Connect (OSTI)

Computational fluid dynamics (CFD) simulations are used to investigate a low temperature post-combustion carbon capture reactor. The CFD models are based on a small scale solid sorbent carbon capture reactor design from ADA-ES and Southern Company. The reactor is a fluidized bed design based on a silica-supported amine sorbent. CFD models using both Eulerian–Eulerian and Eulerian–Lagrangian multi-phase modeling methods are developed to investigate the hydrodynamics and adsorption of carbon dioxide in the reactor. Models developed in both FLUENT® and BARRACUDA are presented to explore the strengths and weaknesses of state of the art CFD codes for modeling multi-phase carbon capture reactors. The results of the simulations show that the FLUENT® Eulerian–Lagrangian simulations (DDPM) are unstable for the given reactor design; while the BARRACUDA Eulerian–Lagrangian model is able to simulate the system given appropriate simplifying assumptions. FLUENT® Eulerian–Eulerian simulations also provide a stable solution for the carbon capture reactor given the appropriate simplifying assumptions.

Ryan, E. M.; DeCroix, D.; Breault, Ronald W. [U.S. DOE; Xu, W.; Huckaby, E. David [U.S. DOE

2013-01-01T23:59:59.000Z

55

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]

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...

Khandare, Milind Nandkumar

2012-02-14T23:59:59.000Z

56

CFD calculations of S809 aerodynamic characteristics  

SciTech Connect (OSTI)

Steady-state, two-dimensional CFD calculations were made for the S809 laminar-flow, wind-turbine airfoil using the commercial code CFD-ACE. Comparisons of the computed pressure and aerodynamic coefficients were made with wind tunnel data from the Delft University 1.8 m x 1.25 m low-turbulence wind tunnel. This work highlights two areas in CFD that require further investigation and development in order to enable accurate numerical simulations of flow about current generation wind-turbine airfoils: transition prediction and turbulence modeling. The results show that the laminar-to-turbulent transition point must be modeled correctly to get accurate simulations for attached flow. Calculations also show that the standard turbulence model used in most commercial CFD codes, the k-{epsilon} model, is not appropriate at angles of attack with flow separation.

Wolfe, W.P. [Sandia National Labs., Albuquerque, NM (United States); Ochs, S.S. [Iowa State Univ., Ames, IA (United States)

1997-01-01T23:59:59.000Z

57

Molecular Dynamics Simulations of Supported Pt Nanoclusters  

E-Print Network [OSTI]

¤Introduction and Background ¤Constructing a Physical Model ¤Details of the Simulation ¤Results and Conclusions · Petroleum reformation · Gasification of biomass for biofuels #12;Previous Investigation of NanoclustersMolecular Dynamics Simulations of Supported Pt Nanoclusters Jeffrey Moore #12;A Brief Outline

Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group

58

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

E-Print Network [OSTI]

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 ...

Gao, Yang, 1974-

2002-01-01T23:59:59.000Z

59

Physical simulation study of dynamic voltage instability  

SciTech Connect (OSTI)

This paper presents a physical simulation of the dynamic behavior of voltage instability in an interconnected multimachine environment. The dynamic evolving process leading to eventual voltage collapse, the scenario of the progressive reactive support reduction resulting from the MXL protection relays, the OLTC operation, and the effect of switched-in capacitor banks are examined using physical facilities in the laboratory. The physical simulation results are also compared with digital simulation results. This physical investigation provides a reliable foundation for the effective development of assessment approaches and countermeasures.

Tso, S.K.; Zhu, T.X. [Univ. of Hong Kong (Hong Kong); Zeng, Q.Y. [Electric Power Research Inst., Beijing (China); Lo, K.L. [Univ. of Strathclyde, Glasgow (United Kingdom). Dept. of Electrical and Electrical Engineering

1995-12-31T23:59:59.000Z

60

Frost Growth CFD Model of an Integrated Active Desiccant Rooftop Unit  

SciTech Connect (OSTI)

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.

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

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


61

Experimental and CFD Analysis of Advanced Convective Cooling Systems  

SciTech Connect (OSTI)

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).

Yassin A. Hassan; Victor M. Ugaz

2012-06-27T23:59:59.000Z

62

Fast-Track Design Efforts Using CFD: Bonneville Second Powerhouse  

SciTech Connect (OSTI)

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.

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

2007-10-10T23:59:59.000Z

63

Dynamic procedure for filtered gyrokinetic simulations  

SciTech Connect (OSTI)

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.

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

64

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

E-Print Network [OSTI]

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...

Longmire, Pamela

2009-05-15T23:59:59.000Z

65

A visual simulation playground for engineering dynamics  

E-Print Network [OSTI]

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...

Fong, Donald Brian

2008-10-10T23:59:59.000Z

66

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

E-Print Network [OSTI]

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...

Helton, Donald McLean

2002-01-01T23:59:59.000Z

67

Model Validation with Hybrid Dynamic Simulation  

SciTech Connect (OSTI)

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.

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

2006-06-22T23:59:59.000Z

68

Dynamic simulation of a reverse Brayton refrigerator  

SciTech Connect (OSTI)

A test refrigerator based on the modified Reverse Brayton cycle has been developed in the Chinese Academy of Sciences recently. To study the behaviors of this test refrigerator, a dynamic simulation has been carried out. The numerical model comprises the typical components of the test refrigerator: compressor, valves, heat exchangers, expander and heater. This simulator is based on the oriented-object approach and each component is represented by a set of differential and algebraic equations. The control system of the test refrigerator is also simulated, which can be used to optimize the control strategies. This paper describes all the models and shows the simulation results. Comparisons between simulation results and experimental data are also presented. Experimental validation on the test refrigerator gives satisfactory results.

Peng, N.; Xiong, L. Y.; Dong, B.; Liu, L. Q. [State Key Laboratory of Technologies in Space Cryogenic Propellants, Technical Institute of Physics and Chemistry, CAS, Beijing, 100190 (China); Lei, L. L.; Tang, J. C. [State Key Laboratory of Technologies in Space Cryogenic Propellants, Technical Institute of Physics and Chemistry, CAS, Beijing, 100190 China and Graduate University of Chinese Academy of Sciences, Beijing, 100190 (China)

2014-01-29T23:59:59.000Z

69

Simulation of plasmaneutral dynamics for radiation cooling  

E-Print Network [OSTI]

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

Najmabadi, Farrokh

70

2. Unit Operation Dynamic simulation Unit operation  

E-Print Network [OSTI]

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

Hong, Deog Ki

71

Dynamic simulation of polyester mooring lines  

E-Print Network [OSTI]

A numerical scheme, known as CABLE3D, originally developed for the simulation of dynamics of steel chain-wire mooring lines is extended to allow for the large elongation in a mooring line, the dependence of the modulus on tension, and energy...

Kim, Min Suk

2004-09-30T23:59:59.000Z

72

Molecular dynamics simulation of hydration in myoglobin  

SciTech Connect (OSTI)

This study was carried out to evaluate the stability of the 89 bound water molecules that were observed in the neutron diffraction study of CO myoglobin. The myoglobin structure derived from the neutron analysis was used as the starting point in the molecular dynamics simulation using the software package CHARMM. After salvation of the protein, energy minimization and equilibration of the system, 50 pico seconds of Newtonian dynamics was performed. This data showed that only 4 water molecules are continously bound during the length of this simulation while the other solvent molecules exhibit considerable mobility and are breaking and reforming hydrogen bonds with the protein. At any instant during the simulation, 73 of the hydration sites observed in the neutron structure are occupied by water.

Gu, Wei [New Mexico Univ., Albuquerque, NM (United States). Dept. of Biochemistry; Schoenborn, B.P. [Los Alamos National Lab., NM (United States)

1995-09-01T23:59:59.000Z

73

Simulation of Complex Fluids using Dissipative Particle Dynamics  

E-Print Network [OSTI]

... Dynamics Abstract: Dissipative Particle Dynamics (DPD) is a relatively new mesoscopic method particularly suitable for simulating biopolymers. It is a coarsed ...

74

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...

75

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...

76

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...

77

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

78

Physics results from dynamical overlap fermion simulations  

E-Print Network [OSTI]

I summarize the physics results obtained from large-scale dynamical overlap fermion simulations by the JLQCD and TWQCD collaborations. The numerical simulations are performed at a fixed global topological sector; the physics results in the theta-vacuum is reconstructed by correcting the finite volume effect, for which the measurement of the topological susceptibility is crucial. Physics applications we studied so far include a calculation of chiral condensate, pion mass, decay constant, form factors, as well as (vector and axial-vector) vacuum polarization functions and nucleon sigma term.

Shoji Hashimoto

2008-11-08T23:59:59.000Z

79

Software Framework for Advanced Power Plant Simulations  

SciTech Connect (OSTI)

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.

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

80

CFD Analysis of Core Bypass Phenomena  

SciTech Connect (OSTI)

The U.S. Department of Energy is exploring the potential for the VHTR which will be either of a prismatic or a pebble-bed type. One important design consideration for the reactor core of a prismatic VHTR is coolant bypass flow which occurs in the interstitial regions between fuel blocks. Such gaps are an inherent presence in the reactor core because of tolerances in manufacturing the blocks and the inexact nature of their installation. Furthermore, the geometry of the graphite blocks changes over the lifetime of the reactor because of thermal expansion and irradiation damage. The existence of the gaps induces a flow bias in the fuel blocks and results in unexpected increase of maximum fuel temperature. Traditionally, simplified methods such as flow network calculations employing experimental correlations are used to estimate flow and temperature distributions in the core design. However, the distribution of temperature in the fuel pins and graphite blocks as well as coolant outlet temperatures are strongly coupled with the local heat generation rate within fuel blocks which is not uniformly distributed in the core. Hence, it is crucial to establish mechanistic based methods which can be applied to the reactor core thermal hydraulic design and safety analysis. Computational Fluid Dynamics (CFD) codes, which have a capability of local physics based simulation, are widely used in various industrial fields. This study investigates core bypass flow phenomena with the assistance of commercial CFD codes and establishes a baseline for evaluation methods. A one-twelfth sector of the hexagonal block surface is modeled and extruded down to whole core length of 10.704m. The computational domain is divided vertically with an upper reflector, a fuel section and a lower reflector. Each side of the sector grid can be set as a symmetry boundary

Richard W. Johnson; Hiroyuki Sato; Richard R. Schultz

2010-03-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


81

CFD Analysis of Core Bypass Phenomena  

SciTech Connect (OSTI)

The U.S. Department of Energy is exploring the potential for the VHTR which will be either of a prismatic or a pebble-bed type. One important design consideration for the reactor core of a prismatic VHTR is coolant bypass flow which occurs in the interstitial regions between fuel blocks. Such gaps are an inherent presence in the reactor core because of tolerances in manufacturing the blocks and the inexact nature of their installation. Furthermore, the geometry of the graphite blocks changes over the lifetime of the reactor because of thermal expansion and irradiation damage. The existence of the gaps induces a flow bias in the fuel blocks and results in unexpected increase of maximum fuel temperature. Traditionally, simplified methods such as flow network calculations employing experimental correlations are used to estimate flow and temperature distributions in the core design. However, the distribution of temperature in the fuel pins and graphite blocks as well as coolant outlet temperatures are strongly coupled with the local heat generation rate within fuel blocks which is not uniformly distributed in the core. Hence, it is crucial to establish mechanistic based methods which can be applied to the reactor core thermal hydraulic design and safety analysis. Computational Fluid Dynamics (CFD) codes, which have a capability of local physics based simulation, are widely used in various industrial fields. This study investigates core bypass flow phenomena with the assistance of commercial CFD codes and establishes a baseline for evaluation methods. A one-twelfth sector of the hexagonal block surface is modeled and extruded down to whole core length of 10.704m. The computational domain is divided vertically with an upper reflector, a fuel section and a lower reflector. Each side of the one-twelfth grid can be set as a symmetry boundary

Richard W. Johnson; Hiroyuki Sato; Richard R. Schultz

2009-11-01T23:59:59.000Z

82

Bonneville Project: CFD of the Spillway Tailrace  

SciTech Connect (OSTI)

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.

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

2012-11-19T23:59:59.000Z

83

Simulation results of an inductively-coupled rf plasma torch in two and three dimensions for producing a metal matrix composite for nuclear fuel cladding  

E-Print Network [OSTI]

. In this work, a magnetohydrodynamic (MHD) model is used along with a computational fluid dynamic (CFD) software package called FLUENT© to simulate an ICPT. To solve the electromagnetic equations and incorporate forces and resistive heating, several userdefined...

Holik III, Eddie Frank (Trey)

2009-05-15T23:59:59.000Z

84

Computational fluid dynamics simulation of the air/suppressant flow in an uncluttered F18 engine nacelle  

SciTech Connect (OSTI)

For the purposes of designing improved Halon-alternative fire suppression strategies for aircraft applications, Computational Fluid Dynamics (CFD) simulations of the air flow, suppressant transport, and air-suppressant mixing within an uncluttered F18 engine nacelle were performed. The release of inert gases from a Solid Propellant Gas Generator (SPGG) was analyzed at two different injection locations in order to understand the effect of injection position on the flow patterns and the mixing of air and suppression agent. An uncluttered engine nacelle was simulated to provide insight into the global flow features as well as to promote comparisons with previous nacelle fire tests and recent water tunnel tests which included little or no clutter. Oxygen concentration levels, fuel/air residence times that would exist if a small fuel leak were present, velocity contours, and streamline patterns are presented inside the engine nacelle. The numerical results show the influence of the gent release location on regions of potential flame extinction due to oxygen inerting and high flame strain. The occurrence of inflow through the exhaust ducts on the aft end of the nacelle is also predicted. As expected, the predicted oxygen concentration levels were consistently higher than the measured levels since a fire was not modeled in this analysis. Despite differences in the conditions of these simulations and the experiments, good agreement was obtained between the CFD predictions and the experimental measurements.

Lopez, A.R.; Gritzo, L.A.; Hassan, B.

1997-06-01T23:59:59.000Z

85

TANK48 CFD MODELING ANALYSIS  

SciTech Connect (OSTI)

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.

Lee, S.

2011-05-17T23:59:59.000Z

86

Brownian Dynamics Simulation of Protein Solutions: Structural and Dynamical Properties  

SciTech Connect (OSTI)

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.

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

2010-12-01T23:59:59.000Z

87

E-Print Network 3.0 - advanced cfd codes Sample Search Results  

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

Laboratory Collection: Engineering 13 Solution characters of iterative coupling between energy simulation and CFD programs Summary: 1 Solution characters of iterative coupling...

88

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmospheric Optical Depth7-1D: Vegetation Proposed Newcatalyst phasesDataTranslocationDiurnalCommitteeDurableElectronDynamic Simulators

89

CFD Validation of Gas Injection into Stagnant Water  

SciTech Connect (OSTI)

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.

Abdou, Ashraf A [ORNL

2007-01-01T23:59:59.000Z

90

A New Motorcycle Simulator Platform: Mechatronics Design, Dynamics Modeling  

E-Print Network [OSTI]

A New Motorcycle Simulator Platform: Mechatronics Design, Dynamics Modeling and Control L. Nehaoua of these techniques to other simulators (cars and motorcycles) is possible but not direct. Indeed, the dynamics motorcycle driving simulators were build. The first prototype was developed by Honda in 1988

Paris-Sud XI, Université de

91

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

E-Print Network [OSTI]

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

Cai, Wei

92

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...

93

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....

94

CADS:Cantera Aerosol Dynamics Simulator.  

SciTech Connect (OSTI)

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.

Moffat, Harry K.

2007-07-01T23:59:59.000Z

95

Scaling studies and conceptual experiment designs for NGNP CFD assessment  

SciTech Connect (OSTI)

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.

D. M. McEligot; G. E. McCreery

2004-11-01T23:59:59.000Z

96

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

SciTech Connect (OSTI)

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)

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

97

A Qualitative Simulation Approach for Fuzzy Dynamical Models  

E-Print Network [OSTI]

.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

Bontempi, Gianluca

98

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

99

Kinetic simulations of plasmoid chain dynamics  

SciTech Connect (OSTI)

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.

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

100

Annual Report 1999 Environmental Dynamics and Simulation  

SciTech Connect (OSTI)

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.

NS Foster-Mills

2000-06-28T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


101

Accelerating atomistic simulations of defect dynamics: Hyperdynamics, parallel replica dynamics, and temperature-accelerated dynamics  

SciTech Connect (OSTI)

Obtaining a good atomistic description of diffusion dynamics in materials remains a daunting task due to the time-scale limitations of the molecular dynamics method. The authors discuss new methods, derived from transition state theory, for accelerating molecular dynamics simulations of these infrequent-event processes. Two of these methods (hyperdynamics and parallel replica dynamics) have been presented previously, and are briefly reviewed here. The third, temperature-accelerated dynamics (TAD), is presented in detail. In TAD, the system temperature is raised to stimulate more rapid escape out of each potential basin, but attempted transitions are filtered to allow only those that would have occurred at the normal temperature. The characteristics of the methods are compared.

Voter, A.F.; Soerensen, M.R.

1999-07-01T23:59:59.000Z

102

Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations  

E-Print Network [OSTI]

Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations J 2004) An ad hoc thermostating procedure that couples a molecular dynamics (MD) simulation

Brenner, Donald W.

103

Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene  

E-Print Network [OSTI]

Using a realistic united-atom force field, molecular dynamics simulations were performed to study homogeneous nucleation of the crystal phase at about 30% supercooling from the melts of n-pentacontahectane (C150) and a ...

Yi, Peng

104

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,...

105

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...

106

Ab initio molecular dynamics simulations of low energy recoil...  

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

of low energy recoil events in ceramics . Ab initio molecular dynamics simulations of low energy recoil events in ceramics . Abstract: The recent progress in the use of large-scale...

107

Department of Mechanical Engineering Spring 2013 CFD Model of a Gypsum Mixer  

E-Print Network [OSTI]

PENNSTATE Department of Mechanical Engineering Spring 2013 CFD Model of a Gypsum Mixer Overview This project, in continuation of last semester's team, intends to create a computational fluid dynamic (CFD) model of the fluid flow inside CertainTeed Gypsum's gypsum mixer. Currently, the mixer outputs locally

Demirel, Melik C.

108

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

E-Print Network [OSTI]

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...

Schouten, Shane Michael

2008-10-10T23:59:59.000Z

109

Liquid filtration simulation  

SciTech Connect (OSTI)

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.

Corey, I.; Bergman, W.

1996-06-01T23:59:59.000Z

110

N-body simulations in modified Newtonian dynamics  

E-Print Network [OSTI]

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.

Carlo Nipoti; Pasquale Londrillo; Luca Ciotti

2008-11-18T23:59:59.000Z

111

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

E-Print Network [OSTI]

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

Cai, Wei

112

Plasticity of metallic nanostructures : molecular dynamics simulations   

E-Print Network [OSTI]

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 ...

Healy, Con

2014-11-27T23:59:59.000Z

113

Dynamic Ball & Socket Joint Force Simulator  

E-Print Network [OSTI]

The stability of an implant in the bone, one factor in joint replacement survival, is usually tested using biaxial fatigue loading. These loading protocols do not replicate physiological loading conditions. The Dynamic ...

Farmer, Ryan Neal

2011-07-26T23:59:59.000Z

114

Reptational dynamics in dissipative particle dynamics simulations of polymer melts  

E-Print Network [OSTI]

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.

P. Nikunen; I. Vattulainen; M. Karttunen

2005-12-12T23:59:59.000Z

115

Dynamic simulation of a proposed ITER tritium processing system  

SciTech Connect (OSTI)

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.

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

116

Bibliography for Verification and Validation in Computational Simulations  

SciTech Connect (OSTI)

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.

Oberkampf, W.L.

1998-10-01T23:59:59.000Z

117

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

SciTech Connect (OSTI)

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.

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

2011-10-01T23:59:59.000Z

118

Massively parallel molecular dynamics simulations of  

E-Print Network [OSTI]

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

Berne, Bruce J.

119

Programmable quantum simulation by dynamic Hamiltonian engineering  

E-Print Network [OSTI]

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.

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

2014-06-18T23:59:59.000Z

120

Computational fluid dynamic applications  

SciTech Connect (OSTI)

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.

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

2000-04-03T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


121

Modeling and simulation of consumer response to dynamic pricing.  

SciTech Connect (OSTI)

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.

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

2012-08-01T23:59:59.000Z

122

Design, Analysis, and Simulation of Rocket Propulsion System  

E-Print Network [OSTI]

. 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...

Kulhanek, Sarah Logan

2012-08-31T23:59:59.000Z

123

Lessons Learned From Dynamic Simulations of Advanced Fuel Cycles  

SciTech Connect (OSTI)

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.

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

2009-04-01T23:59:59.000Z

124

TILLMPAD NUMERISK STRMNINGSMEKANIK MVK150 Applied Computational Fluid Mechanics (CFD), basic course  

E-Print Network [OSTI]

TILLĂ?MPAD NUMERISK STRĂ?MNINGSMEKANIK MVK150 Applied Computational Fluid Mechanics (CFD), basic.D.; Computational Fluid Dynamics, The basics with applications, McGraw-Hill, 1995. #12;

125

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

E-Print Network [OSTI]

.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

Gopalan, Venkatraman

126

Standard Problems for CFD Validation for NGNP - Status Report  

SciTech Connect (OSTI)

The U.S. Department of Energy (DOE) is conducting research and development to support the resurgence of nuclear power in the United States 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 project is called the Next Generation Nuclear Plant (NGNP) Project, which is based on a Generation IV reactor concept called the very high temperature reactor (VHTR). The VHTR will be of the prismatic or pebble bed type; the former is considered herein. The VHTR will use helium as the coolant at temperatures ranging from 250°C to perhaps 1000°C. While computational fluid dynamics (CFD) has not previously been used for the safety analysis of nuclear reactors in the United States, it is being considered 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 operational and accident situations. The “Standard Problem” is an experimental data set that represents an important physical phenomenon or phenomena, whose selection is based on a phenomena identification and ranking table (PIRT) for the reactor in question. It will be necessary to build a database that contains a number of standard problems for use to validate CFD and systems analysis codes for the many physical problems that will need to be analyzed. The first two standard problems that have been developed for CFD validation consider flow in the lower plenum of the VHTR and bypass flow in the prismatic core. Both involve scaled models built from quartz and designed to be installed in the INL’s matched index of refraction (MIR) test facility. The MIR facility employs mineral oil as the working fluid at a constant temperature. At this temperature, the index of refraction of the mineral oil is the same as that of the quartz. This provides an advantage to the optics used for data gathering. Particle image velocimetry (PIV) is used to take the data. The first standard problem represents several flow physics expected to be present in the lower plenum of the prismatic VHTR. In the lower plenum, heated helium coolant in the form of jets issues downward into the plenum and is then forced to turn ninety degrees and flow toward the exit duct. The lower plenum is filled with cylindrical graphite posts that hold up the core. Figure S-1 provides a plan view of the lower plenum. The red circles represent support posts holding up columns of heated blocks. Grey circles represent support posts under columns of reflector blocks. Helium enters the lower plenum at the junctions of the hexagonal blocks.

Richard W. Johnson; Richard R. Schultz

2010-08-01T23:59:59.000Z

127

Molecular Dynamics Simulation of Macromolecules Using Graphics Processing Unit  

E-Print Network [OSTI]

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.

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

2010-01-21T23:59:59.000Z

128

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

E-Print Network [OSTI]

DYNAMIC SIMULATION OF INEXTENSIBLE CLOTH Jan Bender, Daniel Bayer and Raphael Diziol Institut fĂĽr-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

Prautzsch, Hartmut

129

Development of a CFD Analysis Plan for the first VHTR Standard Problem  

SciTech Connect (OSTI)

Data from a scaled model of a portion of the lower plenum of the helium-cooled very high temperature reactor (VHTR) are under consideration for acceptance as a computational fluid dynamics (CFD) validation data set or standard problem. A CFD analysis will help determine if the scaled model is a suitable geometry for validation data. The present article describes the development of an analysis plan for the CFD model. The plan examines the boundary conditions that should be used, the extent of the computational domain that should be included and which turbulence models need not be examined against the data. Calculations are made for a closely related 2D geometry to address these issues. It was found that a CFD model that includes only the inside of the scaled model in its computational domain is adequate for CFD calculations. The realizable k~e model was found not to be suitable for this problem because it did not predict vortex-shedding.

Richard W. Johnson

2008-09-01T23:59:59.000Z

130

Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine  

E-Print Network [OSTI]

centuries ago and an early competitor of the steam engine, continues to attract interest owing to itsSimulational 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

Rapaport, Dennis C.

131

A Molecular Dynamics Simulation of Hydrogen Storage with SWNTs  

E-Print Network [OSTI]

A Molecular Dynamics Simulation of Hydrogen Storage with SWNTs S. Maruyama and T. Kimura, Bunkyo-ku, Tokyo 113-8656, Japan The mechanism of efficient hydrogen storage (1) with SWNTs (2, and the storage amount became about 5 wt % regardless of the tube radius. The number of absorbed hydrogen

Maruyama, Shigeo

132

Dynamic Simulation of DFIG Wind Turbines on FPGA Boards  

E-Print Network [OSTI]

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

Zambreno, Joseph A.

133

Molecular dynamics simulations of boronnitride nanotubes embedded in  

E-Print Network [OSTI]

, theoretical studies suggest that BN nanotubes exhibit an energy gap of about 4--5 eV independent of chiralityMolecular dynamics simulations of boron­nitride nanotubes embedded in amorphous Si­B­N Michael In this article, we examine the elastic properties of boron­nitride nanotubes, which are embedded in amorphous

Ferrari, Patrik L.

134

MOLECULAR DYNAMICS SIMULATION OF THERMAL BOUNDARY CONDUCTANCE BETWEEN SWNT AND  

E-Print Network [OSTI]

MOLECULAR DYNAMICS SIMULATION OF THERMAL BOUNDARY CONDUCTANCE BETWEEN SWNT AND SURROUNDING FLUIDS JinHyeok Cha, Shohei Chiashi, Junichiro Shiomi, and Shigeo Maruyama* Department of Mechanical applications. In particular, the thermal boundary conductance (TBC) K between an SWNT and surrounding fluid

Maruyama, Shigeo

135

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...

136

Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation  

E-Print Network [OSTI]

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

Brenner, Donald W.

137

Simulating Field-Scale Soil Organic Carbon Dynamics Using EPIC  

SciTech Connect (OSTI)

Simulation models integrate our knowledge of soil organic C (SOC) dynamics and are useful tools for evaluating impacts of crop management on soil C sequestration; yet, they require local calibration. Our objectives were to calibrate the Environmental Policy Integrated Climate (EPIC) model, and evaluate its performance for simulating SOC fractions as affected by soil landscape and management. An automated parameter optimization procedure was used to calibrate the model for a site-specific experiment in the Coastal Plain of central Alabama. The ability of EPIC to predict corn (Zea mays L.) and cotton (Gossypium hirsutum L.) yields and SOC dynamics on different soil landscape positions (summit, sideslope and drainageway) during the initial period of conservation tillage adoption (5 years) was evaluated using regression and mean squared deviations. Simulated yield explained 88% of measured yield variation, with greatest disagreement on the sideslope position and highest agreement in the drainageway. Simulations explained approximately 1, 34 and 40% of the total variation in microbial biomass C (MBC), particulate organic C (POC) and total organic C (TOC), respectively. Lowest errors on TOC simulations (0-20 cm) were found on the sideslope and summit. We conclude that the automated parameterization was generally successful, although further work is needed to refine the MBC and POC fractions, and to improve EPIC predictions of SOC dynamics with depth. Overall, EPIC was sensitive to spatial differences in C fractions that resulted from differing soil landscape positions. The model needs additional refinement for accurate simulations of field-scale SOC dynamics affected by short-term management decisions.

Causarano, Hector J.; Shaw, Joey N.; Franzluebbers, A. J.; reeves, D. W.; Raper, Randy L.; Balkcom, Kipling S.; Norfleet, M. L.; Izaurralde, R Cesar

2007-07-01T23:59:59.000Z

138

CFD Calculation of Internal Natural Convection in the Annulus between Horizontal Concentric Cylinders  

SciTech Connect (OSTI)

The objective of this heat transfer and fluid flow study is to assess the ability of a computational fluid dynamics (CFD) code to reproduce the experimental results, numerical simulation results, and heat transfer correlation equations developed in the literature for natural convection heat transfer within the annulus of horizontal concentric cylinders. In the literature, a variety of heat transfer expressions have been developed to compute average equivalent thermal conductivities. However, the expressions have been primarily developed for very small inner and outer cylinder radii and gap-widths. In this comparative study, interest is primarily focused on large gap widths (on the order of half meter or greater) and large radius ratios. From the steady-state CFD analysis it is found that the concentric cylinder models for the larger geometries compare favorably to the results of the Kuehn and Goldstein correlations in the Rayleigh number range of about 10{sup 5} to 10{sup 8} (a range that encompasses the laminar to turbulent transition). For Rayleigh numbers greater than 10{sup 8}, both numerical simulations and experimental data (from the literature) are consistent and result in slightly lower equivalent thermal conductivities than those obtained from the Kuehn and Goldstein correlations.

N.D. Francis, Jr; M.T. Itamura; S.W. Webb; D.L. James

2002-10-01T23:59:59.000Z

139

Generic solar photovoltaic system dynamic simulation model specification.  

SciTech Connect (OSTI)

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.

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

2013-10-01T23:59:59.000Z

140

Computer Simulation of Quantum Dynamics in a Classical Spin Environment  

E-Print Network [OSTI]

In this paper a formalism for studying the dynamics of quantum systems coupled to classical spin environments is reviewed. The theory is based on generalized antisymmetric brackets and naturally predicts open-path off-diagonal geometric phases in the evolution of the density matrix. It is shown that such geometric phases must also be considered in the quantum-classical Liouville equation for a classical bath with canonical phase space coordinates; this occurs whenever the adiabatics basis is complex (as in the case of a magnetic field coupled to the quantum subsystem). When the quantum subsystem is weakly coupled to the spin environment, non-adiabatic transitions can be neglected and one can construct an effective non-Markovian computer simulation scheme for open quantum system dynamics in classical spin environments. In order to tackle this case, integration algorithms based on the symmetric Trotter factorization of the classical-like spin propagator are derived. Such algorithms are applied to a model comprising a quantum two-level system coupled to a single classical spin in an external magnetic field. Starting from an excited state, the population difference and the coherences of this two-state model are simulated in time while the dynamics of the classical spin is monitored in detail. It is the author's opinion that the numerical evidence provided in this paper is a first step toward developing the simulation of quantum dynamics in classical spin environments into an effective tool. In turn, the ability to simulate such a dynamics can have a positive impact on various fields, among which, for example, nano-science.

Alessandro Sergi

2014-04-24T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


141

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

E-Print Network [OSTI]

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

Fay, Noah

142

Recycling Krylov subspaces for CFD applications  

E-Print Network [OSTI]

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...

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

2015-01-01T23:59:59.000Z

143

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

SciTech Connect (OSTI)

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.

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

2010-12-01T23:59:59.000Z

144

Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine  

E-Print Network [OSTI]

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.

Rapaport, D C

2009-01-01T23:59:59.000Z

145

Transient Solid Dynamics Simulations on the Sandia/Intel Teraflop Computer  

E-Print Network [OSTI]

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

Hendrickson, Bruce

146

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

E-Print Network [OSTI]

Molecular 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 with dynamic charge transfer between atoms. The simulations are performed on three aluminum low-index surfaces

Southern California, University of

147

MODELING PLANT COMPETITION WITH THE GAPS OBJECT-ORIENTED DYNAMIC SIMULATION MODEL  

E-Print Network [OSTI]

MODELING PLANT COMPETITION WITH THE GAPS OBJECT-ORIENTED DYNAMIC SIMULATION MODEL David G. Rossiter of Agronomy, Inc. #12;MODELING PLANT COMPETITION WITH THE GAPS OBJECT-ORIENTED DYNAMIC SIMULATION MODEL Abstract Modeling inter-species competition is a natural application for dynamic simulation models

Rossiter, D G "David"

148

A Multi-Model Approach for Uncertainty Propagation and Model Calibration in CFD Applications  

E-Print Network [OSTI]

Proper quantification and propagation of uncertainties in computational simulations are of critical importance. This issue is especially challenging for CFD applications. A particular obstacle for uncertainty quantifications in CFD problems is the large model discrepancies associated with the CFD models used for uncertainty propagation. Neglecting or improperly representing the model discrepancies leads to inaccurate and distorted uncertainty distribution for the Quantities of Interest. High-fidelity models, being accurate yet expensive, can accommodate only a small ensemble of simulations and thus lead to large interpolation errors and/or sampling errors; low-fidelity models can propagate a large ensemble, but can introduce large modeling errors. In this work, we propose a multi-model strategy to account for the influences of model discrepancies in uncertainty propagation and to reduce their impact on the predictions. Specifically, we take advantage of CFD models of multiple fidelities to estimate the model ...

Wang, Jian-xun; Xiao, Heng

2015-01-01T23:59:59.000Z

149

Large-Scale Molecular Dynamics Simulations for Highly Parallel Infrastructures  

E-Print Network [OSTI]

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...

Pazúriková, Jana

2014-01-01T23:59:59.000Z

150

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

E-Print Network [OSTI]

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 ...

Creech, Angus; Maguire, A Eoghan

2014-01-01T23:59:59.000Z

151

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

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

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.

Plimpton, Steve; Thompson, Aidan; Crozier, Paul

152

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

E-Print Network [OSTI]

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...

Ugursal, A.; Culp, C.

2006-01-01T23:59:59.000Z

153

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

154

An Introduction to MolecularAn Introduction to Molecular Dynamics SimulationsDynamics Simulations  

E-Print Network [OSTI]

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

Mura, Cameron

155

Dynamic Simulation and Optimization of Nuclear Hydrogen Production Systems  

SciTech Connect (OSTI)

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.

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

2009-07-31T23:59:59.000Z

156

Accurate direct Eulerian simulation of dynamic elastic-plastic flow  

SciTech Connect (OSTI)

The simulation of dynamic, large strain deformation is an important, difficult, and unsolved computational challenge. Existing Eulerian schemes for dynamic material response are plagued by unresolved issues. We present a new scheme for the first-order system of elasto-plasticity equations in the Eulerian frame. This system has an intrinsic constraint on the inverse deformation gradient. Standard Godunov schemes do not satisfy this constraint. The method of Flux Distributions (FD) was devised to discretely enforce such constraints for numerical schemes with cell-centered variables. We describe a Flux Distribution approach that enforces the inverse deformation gradient constraint. As this approach is new and novel, we do not yet have numerical results to validate our claims. This paper is the first installment of our program to develop this new method.

Kamm, James R [Los Alamos National Laboratory; Walter, John W [Los Alamos National Laboratory

2009-01-01T23:59:59.000Z

157

Molecular Dynamics Simulations of Solutions at Constant Chemical Potential  

E-Print Network [OSTI]

Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, that range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, that influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a Grand-Canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work we propose the C$\\mu$MD method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the C$\\mu$MD method to the paradigmatic case of urea crystall...

Perego, Claudio; Parrinello, Michele

2015-01-01T23:59:59.000Z

158

Molecular Dynamics Simulation of Collisions between Hydrogen and Graphite  

E-Print Network [OSTI]

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.

A. Ito; H. Nakamura

2006-04-26T23:59:59.000Z

159

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

SciTech Connect (OSTI)

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.

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

160

Molecular Dynamics Simulation of Hydrogen Storage with Single Walled Carbon Nanotubes Shigeo MARUYAMA1,2  

E-Print Network [OSTI]

Molecular Dynamics Simulation of Hydrogen Storage with Single Walled Carbon Nanotubes * Shigeo-8656 The hydrogen storage mechanism of SWNTs was studied through molecular dynamics simulations. Assuming the simple : Molecular Dynamics Method, Hydrogen Storage, Single Walled Carbon Nanotubes, Lennard-Jones, Adsorption

Maruyama, Shigeo

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


161

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

E-Print Network [OSTI]

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

Miller, William H.

162

The simulation of free surface flows with Computational Fluid Dynamics B. Godderidge1  

E-Print Network [OSTI]

1 The simulation of free surface flows with Computational Fluid Dynamics B. Godderidge1 A of these applications make their simulation with computational fluid dynamics particularly challenging. The successful Computational fluid dynamics is a powerful and versatile tool for the analysis of flow problems encountered

163

Modeling dilute sediment suspension using large-eddy simulation with a dynamic mixed model  

E-Print Network [OSTI]

Modeling dilute sediment suspension using large-eddy simulation with a dynamic mixed model Yi Transport of suspended sediment in high Reynolds number channel flows Re=O 600 000 is simulated using large-eddy simulation along with a dynamic-mixed model DMM . Because the modeled sediment concentration is low

Fringer, Oliver B.

164

Comparison of Homogeneous and Heterogeneous CFD Fuel Models for Phase I of the IAEA CRP on HTR Uncertainties Benchmark  

SciTech Connect (OSTI)

Computational Fluid Dynamics (CFD) evaluation of homogeneous and heterogeneous fuel models was performed as part of the Phase I calculations of the International Atomic Energy Agency (IAEA) Coordinate Research Program (CRP) on High Temperature Reactor (HTR) Uncertainties in Modeling (UAM). This study was focused on the nominal localized stand-alone fuel thermal response, as defined in Ex. I-3 and I-4 of the HTR UAM. The aim of the stand-alone thermal unit-cell simulation is to isolate the effect of material and boundary input uncertainties on a very simplified problem, before propagation of these uncertainties are performed in subsequent coupled neutronics/thermal fluids phases on the benchmark. In many of the previous studies for high temperature gas cooled reactors, the volume-averaged homogeneous mixture model of a single fuel compact has been applied. In the homogeneous model, the Tristructural Isotropic (TRISO) fuel particles in the fuel compact were not modeled directly and an effective thermal conductivity was employed for the thermo-physical properties of the fuel compact. On the contrary, in the heterogeneous model, the uranium carbide (UCO), inner and outer pyrolytic carbon (IPyC/OPyC) and silicon carbide (SiC) layers of the TRISO fuel particles are explicitly modeled. The fuel compact is modeled as a heterogeneous mixture of TRISO fuel kernels embedded in H-451 matrix graphite. In this study, a steady-state and transient CFD simulations were performed with both homogeneous and heterogeneous models to compare the thermal characteristics. The nominal values of the input parameters are used for this CFD analysis. In a future study, the effects of input uncertainties in the material properties and boundary parameters will be investigated and reported.

Gerhard Strydom; Su-Jong Yoon

2014-04-01T23:59:59.000Z

165

Simulation studies on the standing and traveling wave thermoacoustic prime movers  

SciTech Connect (OSTI)

Thermoacoustic systems have been a focus of recent research due to its structural simplicity, high reliability due to absence of moving parts, and can be driven by low grade energy such as fuel, gas, solar energy, waste heat etc. There has been extensive research on both standing wave and traveling wave systems. Towards the development of such systems, simulations can be carried out by several methods such as (a) solving the energy equation, (b) enthalpy flow model, (c) DeltaEC, a free software available from LANL, USA (d) Computational Fluid Dynamics (CFD) etc. We present here the simulation studies of standing wave and traveling wave thermoacoustic prime movers using CFD and DeltaEC. The CFD analysis is carried out using Fluent 6.3.26, incorporating the necessary boundary conditions with different working fluids at different operating pressures. The results obtained by CFD are compared with those obtained using DeltaEC. Also, the CFD simulation of the thermoacoustically driven refrigerator is presented.

Skaria, Mathew; Rasheed, K. K. Abdul; Shafi, K. A. [Department of Mechanical Engineering, TKM College of Engineering, Kollam, Kerala (India); Kasthurirengan, S.; Behera, Upendra [Center for Cryogenic Technology, Indian Institute of Science, Bangalore, Karnataka (India)

2014-01-29T23:59:59.000Z

166

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

E-Print Network [OSTI]

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

Van Vliet, Krystyn J.

167

A New CFD Model for understanding and Managing Diesel Particulate...  

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

CFD Model for understanding and Managing Diesel Particulate Filter Regeneration A New CFD Model for understanding and Managing Diesel Particulate Filter Regeneration...

168

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...

169

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

E-Print Network [OSTI]

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.

Denis Andrienko; Valentina Marcon; Kurt Kremer

2006-07-27T23:59:59.000Z

170

The Effect of Model Parameters on the Simulation of Fire Dynamics   

E-Print Network [OSTI]

The sensitivity of computer fire modelling using results from NIST’s Fire Dynamics Simulator (FDS) to a set of input parameters related to fire growth has been analyzed. The scenario simulated is the real-scale Dalmarnock ...

Jahn, Wolfram; Rein, Guillermo; Torero, Jose L

2008-01-01T23:59:59.000Z

171

Multiscale Simulations for Polymeric Flow  

E-Print Network [OSTI]

Multiscale simulation methods have been developed based on the local stress sampling strategy and applied to three flow problems with different difficulty levels: (a) general flow problems of simple fluids, (b) parallel (one-dimensional) flow problems of polymeric liquids, and (c) general (two- or three-dimensional) flow problems of polymeric liquids. In our multiscale methods, the local stress of each fluid element is calculated directly by performing microscopic or mesoscopic simulations according to the local flow quantities instead of using any constitutive relations. For simple fluids (a), such as the Lenard-Jones liquid, a multiscale method combining MD and CFD simulations is developed based on the local equilibrium assumption without memories of the flow history. (b), the multiscale method is extended to take into account the memory effects that arise in hydrodynamic stress due to the slow relaxation of polymer-chain conformations. The memory of polymer dynamics on each fluid element is thus resolved by performing MD simulations in which cells are fixed at the mesh nodes of the CFD simulations.For general (two- or three-dimensional) flow problems of polymeric liquids (c), it is necessary to trace the history of microscopic information such as polymer-chain conformation, which carries the memories of past flow history, along the streamline of each fluid element. A Lagrangian-based CFD is thus implemented to correctly advect the polymer-chain conformation consistently with the flow. On each fluid element, coarse-grained polymer simulations are carried out to consider the dynamics of entangled polymer chains that show extremely slow relaxation compared to microscopic time scales.

Takahiro Murashima; Takashi Taniguchi; Ryoichi Yamamoto; Shugo Yasuda

2011-01-06T23:59:59.000Z

172

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]

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...

Vijaykumar, Anand

2011-02-22T23:59:59.000Z

173

Experimental simulation of charge conservation violation and Majorana dynamics  

E-Print Network [OSTI]

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.

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

2014-04-22T23:59:59.000Z

174

Localized dynamic subgrid closure for simulation of magnetohydrodynamic turbulence  

SciTech Connect (OSTI)

A local dynamic kinetic energy model (LDKM) for large-eddy simulation (LES) of magnetohydrodynamic (MHD) turbulence is proposed. The proposed MHD turbulence model evaluates all model coefficients locally and dynamically without any ad hoc averaging. This model also does not assume low magnetic Reynolds numbers. The turbulent residual-helicity effect ({alpha}-effect) appearing in the magnetic induction equation is successfully modeled. For validation, high-Re decaying isotropic decay turbulence with and without a mean magnetic field are studied using LES. The effect of rotation is also studied. For the case without rotation, it is observed that the energy spectrum follows a k{sup -5/3} law. For the case with rotation, it is shown that two mechanisms, phase scrambling due to frame rotation and Joule dissipation, are competing, and two distinct regimes with respect to rotation rate are observed. There is a critical rotation rate at which the energy decays most in MHD turbulence. It is also shown that this MHD-LDKM model is applicable to wide variety of high/low magnetic Reynolds number applications.

Miki, Kenji; Menon, Suresh [Georgia Institute of Technology, School of Aerospace Engineering, Atlanta, Georgia 30332-0150 (United States)

2008-07-15T23:59:59.000Z

175

RECENT PROGRESS IN DYNAMIC PROCESS SIMULATION OF CRYOGENIC REFRIGERATORS  

SciTech Connect (OSTI)

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.

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

2008-03-16T23:59:59.000Z

176

Molecular Dynamics Simulation of Thermodynamic Properties in Uranium Dioxide  

SciTech Connect (OSTI)

In the present study, we investigated the thermodynamic properties of uranium dioxide (UO2) by molecular dynamics (MD) simulations. As for solid UO2, the lattice parameter, density, and enthalpy obtained by MD simulations were in good agreement with existing experimental data and previous theoretical predictions. The calculated thermal conductivities matched the experiment results at the midtemperature range but were underestimated at very low and very high temperatures. The calculation results of mean square displacement represented the stability of uranium at all temperatures and the high mobility of oxygen toward 3000 K. By fitting the diffusivity constant of oxygen with the Vogel-Fulcher-Tamman law, we noticed a secondary phase transition near 2006.4 K, which can be identified as a ‘‘strong’’ to ‘‘fragile’’ supercooled liquid or glass phase transition in UO2. By fitting the oxygen diffusion constant with the Arrhenius equation, activation energies of 2.0 and 2.7 eV that we obtained were fairly close to the recommended values of 2.3 to 2.6 eV. Xiangyu Wang, Bin Wu, Fei Gao, Xin Li, Xin Sun, Mohammed A. Khaleel, Ademola V. Akinlalu and Li Liu

Wang, Xiangyu; Wu, Bin; Gao, Fei; Li, Xin; Sun, Xin; Khaleel, Mohammad A.; Akinlalu, Ademola V.; Liu, L.

2014-03-01T23:59:59.000Z

177

Photoionization analysis of chemo-dynamical dwarf galaxies simulations  

E-Print Network [OSTI]

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...

Melekh, B; Hensler, G; Buhajenko, O

2015-01-01T23:59:59.000Z

178

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

SciTech Connect (OSTI)

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.

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

2009-01-01T23:59:59.000Z

179

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

SciTech Connect (OSTI)

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.

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

180

A Molecular Dynamics Simulation of Hydrogen Storage by SWNTs Tatsuto Kimuraa  

E-Print Network [OSTI]

A Molecular Dynamics Simulation of Hydrogen Storage by SWNTs Tatsuto Kimuraa and Shigeo Maruyamab of efficient hydrogen storage [1] with SWNTs [2,3] was studied through classical molecular dynamics simulations adsorbed hydrogen molecules was almost proportional to the number of carbon atoms, and the storage amount

Maruyama, Shigeo

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


181

Molecular Dynamics Simulation of Hydrogen Storage with Single Walled Carbon Nanotubes  

E-Print Network [OSTI]

Molecular Dynamics Simulation of Hydrogen Storage with Single Walled Carbon Nanotubes Shigeo MARUYAMA #12;The hydrogen storage mechanism of SWNTs was studied through molecular dynamics simulations,12) Fig. 6 Hydrogen storage inside each SWNT #12;Table 1 Potential parameters between SWNTs Tube d0 [Ă?

Maruyama, Shigeo

182

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

E-Print Network [OSTI]

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

Paris-Sud XI, Université de

183

Molecular Dynamics Simulations of Laser Induced Incandescence Dr. Adri van Duin  

E-Print Network [OSTI]

Molecular Dynamics Simulations of Laser Induced Incandescence (LII) Dr. Adri van Duin Associate of Engineering. Laser Induced Incandescence (LII) is a popular method to estimate the properties of soot. Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive

Bjørnstad, Ottar Nordal

184

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

E-Print Network [OSTI]

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

Elliott, James

185

Molecular Dynamics Simulation of Nucleation of SWNT from a Metal Particle on a Substrate  

E-Print Network [OSTI]

a transition metal cluster on a substrate is studied using classical molecular dynamics (MD) simulations between pure metal and metal-carbide. Graphite structure gradually precipitates from the edgeMolecular Dynamics Simulation of Nucleation of SWNT from a Metal Particle on a Substrate Yasushi

Maruyama, Shigeo

186

Issues in computational fluid dynamics code verification and validation  

SciTech Connect (OSTI)

A broad range of mathematical modeling errors of fluid flow physics and numerical approximation errors are addressed in computational fluid dynamics (CFD). It is strongly believed that if CFD is to have a major impact on the design of engineering hardware and flight systems, the level of confidence in complex simulations must substantially improve. To better understand the present limitations of CFD simulations, a wide variety of physical modeling, discretization, and solution errors are identified and discussed. Here, discretization and solution errors refer to all errors caused by conversion of the original partial differential, or integral, conservation equations representing the physical process, to algebraic equations and their solution on a computer. The impact of boundary conditions on the solution of the partial differential equations and their discrete representation will also be discussed. Throughout the article, clear distinctions are made between the analytical mathematical models of fluid dynamics and the numerical models. Lax`s Equivalence Theorem and its frailties in practical CFD solutions are pointed out. Distinctions are also made between the existence and uniqueness of solutions to the partial differential equations as opposed to the discrete equations. Two techniques are briefly discussed for the detection and quantification of certain types of discretization and grid resolution errors.

Oberkampf, W.L.; Blottner, F.G.

1997-09-01T23:59:59.000Z

187

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

E-Print Network [OSTI]

An Energy-Aware Simulation Model and Transaction Protocol for Dynamic Workload Distribution California {tari, prong, pedram}@usc.edu Abstract This paper introduces a network simulation model

Pedram, Massoud

188

Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations  

SciTech Connect (OSTI)

We report non-equilibrium molecular dynamics simulations of heat transport in models of molecular fluids. We show that the “local” thermal conductivities obtained from non-equilibrium molecular dynamics simulations agree within numerical accuracy with equilibrium Green-Kubo computations. Our results support the local equilibrium hypothesis for transport properties. We show how to use the local dependence of the thermal gradients to quantify the thermal conductivity of molecular fluids for a wide range of thermodynamic states using a single simulation.

Bresme, F., E-mail: f.bresme@imperial.ac.uk [Department of Chemistry, Chemical Physics Section, Imperial College London, London SW7 2AZ (United Kingdom); Department of Chemistry, Norwegian University of Science and Technology, Trondheim (Norway); Armstrong, J., E-mail: j.armstrong@imperial.ac.uk [Department of Chemistry, Chemical Physics Section, Imperial College London, London SW7 2AZ (United Kingdom)

2014-01-07T23:59:59.000Z

189

Dynamic simulation of dual-speed wind turbine generation  

SciTech Connect (OSTI)

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.

Muljadi, E.; Butterfield, C.P.

1996-10-01T23:59:59.000Z

190

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

E-Print Network [OSTI]

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

Wu, Yinghua

191

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

E-Print Network [OSTI]

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 $I(Q,t)$.

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

192

Issues in Numerical Simulation of Fire Suppression  

SciTech Connect (OSTI)

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.

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

1999-04-12T23:59:59.000Z

193

Abaqus Simulations of Rock Response to Dynamic Loading  

SciTech Connect (OSTI)

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.

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

2012-08-15T23:59:59.000Z

194

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

SciTech Connect (OSTI)

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.

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

195

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

E-Print Network [OSTI]

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

Rubloff, Gary W.

196

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

SciTech Connect (OSTI)

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].

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

2012-01-01T23:59:59.000Z

197

Finite Element Modelling and Molecular Dynamic Simulations of Carbon nanotubes/ Polymer Composites  

E-Print Network [OSTI]

Modeling of single-walled carbon nanotubes, multi-walled nanotubes and nanotube reinforced polymer composites using both the Finite Element method and the Molecular Dynamic simulation technique is presented. Nanotubes subjected to mechanical loading...

Gaddamanugu, Dhatri

2010-07-14T23:59:59.000Z

198

Parallel Simulation of Subsonic Fluid Dynamics on a Cluster of Workstations  

E-Print Network [OSTI]

An effective approach of simulating fluid dynamics on a cluster of non- dedicated workstations is presented. The approach uses local interaction algorithms, small communication capacity, and automatic migration of parallel ...

Skordos, Panayotis A.

1995-12-01T23:59:59.000Z

199

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

E-Print Network [OSTI]

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...

Baty, Austin Alan

2013-02-06T23:59:59.000Z

200

Nonequilibrium molecular dynamics simulations of confined fluids in contact with the bulk  

E-Print Network [OSTI]

Nonequilibrium molecular dynamics simulations of confined fluids in contact with the bulk Luzheng Zhang, Ramkumar Balasundaram,a) and Stevin H. Gehrke Department of Chemical Engineering, Kansas State University, Manhattan, Kansas 66506 Shaoyi Jiangb) Department of Chemical Engineering, University

Zhang, Luzheng

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


201

Building Dynamic Models of Service Compositions with Simulation of Provision Resources  

E-Print Network [OSTI]

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

Dustdar, Schahram

202

Self-similar multiscale structure of lignin revealed by neutron scattering and molecular dynamics simulation  

SciTech Connect (OSTI)

Lignin, a major polymeric component of plant cell walls, forms aggregates in vivo and poses a barrier to cellulosic ethanol production. Here, neutron scattering experiments and molecular dynamics simulations reveal that lignin aggregates are characterized by a surface fractal dimension that is invariant under change of scale from ~1 1000 . The simulations also reveal extensive water penetration of the aggregates and heterogeneous chain dynamics corresponding to a rigid core with a fluid surface.

Petridis, Loukas [ORNL; Pingali, Sai Venkatesh [ORNL; Urban, Volker S [ORNL; Heller, William T [ORNL; O'Neill, Hugh Michael [ORNL; Foston, Marcus [Georgia Institute of Technology; Ragauskas, A J [Georgia Institute of Technology; Smith, Jeremy C [ORNL

2011-01-01T23:59:59.000Z

203

Experimental characterization of energetic material dynamics for multiphase blast simulation.  

SciTech Connect (OSTI)

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.

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

204

Three-Dimensional Computational Fluid Dynamics  

SciTech Connect (OSTI)

Computational fluid dynamics (CFD) is one discipline falling under the broad heading of computer-aided engineering (CAE). CAE, together with computer-aided design (CAD) and computer-aided manufacturing (CAM), comprise a mathematical-based approach to engineering product and process design, analysis and fabrication. In this overview of CFD for the design engineer, our purposes are three-fold: (1) to define the scope of CFD and motivate its utility for engineering, (2) to provide a basic technical foundation for CFD, and (3) to convey how CFD is incorporated into engineering product and process design.

Haworth, D.C.; O'Rourke, P.J.; Ranganathan, R.

1998-09-01T23:59:59.000Z

205

Molecular dynamics simulation of Li surface erosion and bubble formation  

E-Print Network [OSTI]

.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

Harilal, S. S.

206

AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES  

E-Print Network [OSTI]

AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES M. SUGIHARA1 , H. MEYER2 , P, Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye molecules on NaCl(100) surfaces and in water. The flat dye molecule trimethine, [C19H17N2O2]+, which forms

Entel, P.

207

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

E-Print Network [OSTI]

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

Militzer, Burkhard

208

Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer  

E-Print Network [OSTI]

Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics January 2001 A hybrid approach for simulating proton and hydride transfer reactions in enzymes coefficient and to investigate the real-time dynamics of reactive trajectories. This hybrid approach includes

Hammes-Schiffer, Sharon

209

Building design and thermal renovation measures proposal by means of regression models issued from dynamic simulations  

E-Print Network [OSTI]

comparison between different energy reduction strategies, like improving the insulation levels or increasing the thermal inertia. An example of their use and a data comparison with a dynamic simulation is shown in last;Nowadays, the most reliable solutions to calculate the energy demand are the simulation energy tools

Boyer, Edmond

210

On the self-similarity assumption in dynamic models for large eddy simulations  

E-Print Network [OSTI]

that the present formulation of the DP is usually incompatible with its under- lying self-similarity assumption SSAOn the self-similarity assumption in dynamic models for large eddy simulations Daniele Carati eddy simulations and their underlying self-similarity assumption is discussed. The interpretation

Van Den Eijnden, Eric

211

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

E-Print Network [OSTI]

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

Stroud, Jonathan

212

Gasificaton Transport: A Multiphase CFD Approach & Measurements  

SciTech Connect (OSTI)

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.

Dimitri Gidaspow; Veeraya Jiradilok; Mayank Kashyap; Benjapon Chalermsinsuwan

2009-02-14T23:59:59.000Z

213

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

214

PARALLEL DYNAMICMESH LAGRANGIAN METHOD FOR SIMULATION FLOWS WITH DYNAMIC INTERFACES  

E-Print Network [OSTI]

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

Antaki, James F.

215

A Quasi-Dynamic HVAC and Building Simulation Methodology  

E-Print Network [OSTI]

to their design and simulated in a computationally efficient manner. The methodology represents a system as interconnected, object-oriented sub-models known as components. Fluids and their local properties are modeled using discrete, incompressible objects known...

Davis, Clinton Paul

2012-07-16T23:59:59.000Z

216

Multiplatform Dynamic System Simulation of a DC-DC Converter.  

E-Print Network [OSTI]

??The work presented in this paper focuses on the usability testing for the Open-Modelica. The modeling and simulation of the BMR450 DC-DC converter is also… (more)

Song, Wenpeng

2012-01-01T23:59:59.000Z

217

Fluidic Catalytic Cracking Power Recovery Dynamic Computer Simulation  

E-Print Network [OSTI]

Fluidic Cat Crackers (FCC) using the catalyst regeneration cycle are candidates for more power efficient operation by the use of high temperature dirty gas expanders. In a previous paper, a computer simulation was described for the steady state...

Samurin, N. A.

1980-01-01T23:59:59.000Z

218

Molecular Dynamics Simulations of Heat Transfer In Nanoscale Liquid Films  

E-Print Network [OSTI]

is almost a constant for ??f /? parabolic temperature profiles in the domain with temperature jumps due to the Kapitza resistance at the liquid/solid interfaces. Using the energy dissipation rates predicted by MD simulations...

Kim, Bo Hung

2010-07-14T23:59:59.000Z

219

An Analysis Tool for Flight Dynamics Monte Carlo Simulations  

E-Print Network [OSTI]

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...

Restrepo, Carolina 1982-

2011-05-20T23:59:59.000Z

220

Extended Lagrangian quantum molecular dynamics simulations of shock-induced chemistry in hydrocarbons  

SciTech Connect (OSTI)

A set of interatomic potentials for hydrocarbons that are based upon the self-consistent charge transfer tight-binding approximation to density functional theory have been developed and implemented into the quantum molecular dynamics code ''LATTE''. The interatomic potentials exhibit an outstanding level of transferability and have been applied in molecular dynamics simulations of tert-butylacetylene under thermodynamic conditions that correspond to its single-shock Hugoniot. We have achieved precise conservation of the total energy during microcanonical molecular dynamics trajectories under incomplete convergence via the extended Lagrangian Born-Oppenheimer molecular dynamics formalism. In good agreement with the results of a series of flyer-plate impact experiments, our SCC-TB molecular dynamics simulations show that tert-butylactylene molecules polymerize at shock pressures around 6.1 GPa.

Sanville, Edward J [Los Alamos National Laboratory; Bock, Nicolas [Los Alamos National Laboratory; Challacombe, William M [Los Alamos National Laboratory; Cawkwell, Marc J [Los Alamos National Laboratory; Niklasson, Anders M N [Los Alamos National Laboratory; Dattelbaum, Dana M [Los Alamos National Laboratory; Sheffield, Stephen [Los Alamos National Laboratory; Sewell, Thomas D [UNIV OF MISSOURI

2010-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


221

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

SciTech Connect (OSTI)

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.

R. L. Boring

2007-06-01T23:59:59.000Z

222

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

SciTech Connect (OSTI)

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.

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

2013-01-01T23:59:59.000Z

223

Ion and Electron Dynamics in Nonlinear PIC Simulations  

SciTech Connect (OSTI)

ITG and ETG turbulence is investigated with the nonlinear global PIC code ORB5. The large variety of numerical schemes and simulations domains used has sometimes lead to important discrepancies in the transport predictions. In order to discuss these disagreements, emphasis must be put on ways to check the numerical accuracy, such as energy conservation and numerical noise measurement. This paper therefore presents benchmarks, new algorithms and a noise diagnostic. After having demonstrated the numerical quality of our simulations, 2 topics are visited: the unclear role of the parallel nonlinearity and the transport level in ETG turbulence, for which predictions differing by one order of magnitude had been made elsewhere.

Jolliet, S.; Angelino, P.; Tran, T. M.; McMillan, B. F.; Sauter, O.; Villard, L. [Ecole Polytechnique Federale de Lausanne, Centre de Recherches en Physique des Plasmas, Association Euratom-Confederation Suisse, CH-1015 Lausanne (Switzerland); Bottino, A.; Peeters, A. G.; Poli, E. [Max Planck Institut fuer Plasmaphysik, IPP-EURATOM Association, Garching (Germany); Hatzky, R. [Computer Center of the Max-Planck-Gesellschaft, D 85748 Garching (Germany)

2006-11-30T23:59:59.000Z

224

CFD-based Optimization for Automotive Aerodynamics  

E-Print Network [OSTI]

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

Dumas, Laurent

225

Integrated Dynamic Simulation for Process Optimization and Control  

E-Print Network [OSTI]

wherever possible ­ Radiative heat transfer ­ Mass balance ­ Boundary layer transport ­ Surface adsorption;Schematics of Polysilicon RT-CVD Reactor MFC gas cylinder heating lamps RTP reactor RTP pumps 1st stage 2nd-level description ­ Reduced-order models to represent high complexity (e.g., reactor fluid dynamics, heat transfer

Rubloff, Gary W.

226

Darlington tritium removal facility and station upgrading plant dynamic process simulation  

SciTech Connect (OSTI)

Ontario Power Generation Nuclear (OPGN) has a 4 x 880 MWe CANDU nuclear station at its Darlington Nuclear Div. located in Bowmanville. The station has been operating a Tritium Removal Facility (TRF) and a D{sub 2}O station Upgrading Plant (SUP) since 1989. Both facilities were designed with a Distributed Control System (DCS) and programmable logic controllers (PLC) for process control. This control system was replaced with a DCS only, in 1998. A dynamic plant simulator was developed for the Darlington TRF (DTRF) and the SUP, as part of the computer control system replacement. The simulator was used to test the new software, required to eliminate the PLCs. The simulator is now used for operator training and testing of process control software changes prior to field installation. Dynamic simulation will be essential for the ITER isotope separation system, where the process is more dynamic than the relatively steady-state DTRF process. This paper describes the development and application of the DTRF and SUP dynamic simulator, its benefits, architecture, and the operational experience with the simulator. (authors)

Busigin, A. [NITEK USA, Inc., 6405 NW 77 PL, Parkland, FL 33067 (United States); Williams, G. I. D.; Wong, T. C. W.; Kulczynski, D.; Reid, A. [Ontario Power Generation Nuclear, Box 4000, Bowmanville, ON L1C 3Z8 (Canada)

2008-07-15T23:59:59.000Z

227

Molecular Dynamics Simulations to Study Protein Folding and Unfolding  

E-Print Network [OSTI]

and results are essential in validating the force fields (V7 10/11 13:29) VCH/G J-1079 Buchner I PMU: WSL data is conditio sine qua non to validate the simulation results and very helpful for improv- ing force

Caflisch, Amedeo

228

Projective Dynamics: Fusing Constraint Projections for Fast Simulation Sofien Bouaziz  

E-Print Network [OSTI]

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

Plotkin, Joshua B.

229

Molecular dynamics simulation of chains mobility in polyethylene crystal  

E-Print Network [OSTI]

The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility drastically increases in the vicinity of the phase transition from the orthorhombic to quasi-hexagonal phase. In the quasi-hexagonal phase, the chain mobility is almost independent on temperature and inversely proportional to the chain length.

V. I. Sultanov; V. V. Atrazhev; D. V. Dmitriev; S. F. Burlatsky

2014-01-17T23:59:59.000Z

230

Helmet Streamers with Triple Structures: Simulations of resistive dynamics  

E-Print Network [OSTI]

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.

T. Wiegelmann; K. Schindler; T. Neukirch

2008-01-21T23:59:59.000Z

231

Simulation of aerosol dynamics: a comparative review of mathematical models  

SciTech Connect (OSTI)

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.

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

1986-01-01T23:59:59.000Z

232

Comparison of a semi-analytic and a CFD model uranium combustion to experimental data.  

SciTech Connect (OSTI)

Two numerical models were developed and compared for the analysis of uranium combustion and ignition in a furnace. Both a semi-analytical solution and a computational fluid dynamics (CFD) numerical solution were obtained. Prediction of uranium oxidation rates is important for fuel storage applications, fuel processing, and the development of spent fuel metal waste forms. The semi-analytical model was based on heat transfer correlations, a semi-analytical model of flow over a flat surface, and simple radiative heat transfer from the material surface. The CFD model numerically determined the flowfield over the object of interest, calculated the heat and mass transfer to the material of interest, and calculated the radiative heat exchange of the material with the furnace. The semi-analytical model is much less detailed than the CFD model, but yields reasonable results and assists in understanding the physical process. Short computation times allowed the analyst to study numerous scenarios. The CFD model had significantly longer run times, was found to have some physical limitations that were not easily modified, but was better able to yield details of the heat and mass transfer and flow field once code limitations were overcome.

Clarksean, R.

1998-04-01T23:59:59.000Z

233

CFD INVESTIGATION OF EXPERIMENTAL DATA PROPOSED TO BE A VALIDATION DATA SET  

SciTech Connect (OSTI)

The U. S. Department of Energy (DOE) is currently supporting the development of a next generation nuclear plant (NGNP). The NGNP is based on the very high temperature reactor (VHTR), which is a Gen. IV gas-cooled reactor concept that will use helium as the coolant. Computational fluid dynamics (CFD) calculations are to be employed to estimate the details of the flow and heat transfer in the lower plenum where the heated coolant empties before exiting the reactor vessel. While it is expected that CFD will be able to provide detailed information about the flow, it must be validated using experimental data. Detailed experimental data have been taken in the INL’s matched index of refraction (MIR) facility of a scaled model of a section of the prismatic VHTR lower plenum. The present article examines the data that were taken to determine the suitability of such data to be a validation data set for CFD calculations. CFD calculations were made to compare with the experimental data to explore potential issues and make recommendations regarding the MIR data.

Richard W. Johnson

2009-07-01T23:59:59.000Z

234

Parallel implementation of three-dimensional molecular dynamic simulation for laser-cluster interaction  

SciTech Connect (OSTI)

The objective of this article is to report the parallel implementation of the 3D molecular dynamic simulation code for laser-cluster interactions. The benchmarking of the code has been done by comparing the simulation results with some of the experiments reported in the literature. Scaling laws for the computational time is established by varying the number of processor cores and number of macroparticles used. The capabilities of the code are highlighted by implementing various diagnostic tools. To study the dynamics of the laser-cluster interactions, the executable version of the code is available from the author.

Holkundkar, Amol R. [Department of Physics, Birla Institute of Technology and Science, Pilani-333 031 (India)] [Department of Physics, Birla Institute of Technology and Science, Pilani-333 031 (India)

2013-11-15T23:59:59.000Z

235

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

SciTech Connect (OSTI)

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.

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

236

Langevin dynamics simulations of biomolecules on graphics processors  

E-Print Network [OSTI]

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.

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

2010-03-04T23:59:59.000Z

237

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

SciTech Connect (OSTI)

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

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

2011-01-14T23:59:59.000Z

238

Anomalous Scaling of Structure Functions and Dynamic Constraints on Turbulence Simulations  

E-Print Network [OSTI]

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.

Victor Yakhot; Katepalli R. Sreenivasan

2005-06-20T23:59:59.000Z

239

CFD Solvers on Many-core Processors  

E-Print Network [OSTI]

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...

Brandvik, Tobias

2008-11-11T23:59:59.000Z

240

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

SciTech Connect (OSTI)

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.

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

2014-11-27T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


241

A dynamic organic soil biogeochemical model for simulating the effects of wildfire on soil environmental  

E-Print Network [OSTI]

of surface energy balance [Liu et al., 2005], soil thermal and hydrological regimes [MacKay, 1995; Burn, 1998A dynamic organic soil biogeochemical model for simulating the effects of wildfire on soil not comprehensively considered how interactions among fire disturbance, soil environmental conditions

Wagner, Diane

242

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

E-Print Network [OSTI]

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

Southern California, University of

243

Dynamical chaos and critical behavior in Vlasov simulations of nuclear multifragmentation  

E-Print Network [OSTI]

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.

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

1996-02-26T23:59:59.000Z

244

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

E-Print Network [OSTI]

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

Stanley, H. Eugene

245

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

246

Gas Phase Reaction with FT-ICR and Molecular Dynamics Simulation of Precursor Clusters for SWNTs  

E-Print Network [OSTI]

of the random cage delayed the annealing of the cage. Number of Carbon Atoms Intensity(arbitrary) NiC38 ­ CoC38 dynamics simulations of metal-containing carbon cluster formation were performed. Metal-carbon binary clusters were generated by the laser vaporization of Ni/Co or Ni/Y loaded carbon materials used

Maruyama, Shigeo

247

Two-Dimensional Computational Fluid Dynamics and Conduction Simulations of Heat Transfer in Window Frames  

E-Print Network [OSTI]

1 Two-Dimensional Computational Fluid Dynamics and Conduction Simulations of Heat Transfer Arasteh and Dragan Curcija ABSTRACT Accurately analyzing heat transfer in window frame cavities radiation heat-transfer effects.) We examine three representative complex cavity cross-section profiles

248

Effect of the sliding orientation on the tribological properties of polyethylene in molecular dynamics simulations  

E-Print Network [OSTI]

Effect of the sliding orientation on the tribological properties of polyethylene in molecular properties of polyethylene PE is investigated by using classical molecular dynamics simulations. Cross: 10.1063/1.2900884 I. INTRODUCTION Polyethylene PE is one of the most widely used poly- mers because

Sawyer, Wallace

249

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

E-Print Network [OSTI]

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

Erera, Alan

250

Molecular Dynamics Simulation of Nucleation Process of Single-Walled Carbon Nanotubes  

E-Print Network [OSTI]

Molecular Dynamics Simulation of Nucleation Process of Single-Walled Carbon Nanotubes YASUSHI SHIBUTA, SHIGEO MARUYAMA Nucleation process of single-walled carbon nanotubes by the catalytic chemical of a cap-structure of a nanotube. When the catalytic cluster reaches saturation with carbon atoms

Maruyama, Shigeo

251

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

E-Print Network [OSTI]

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

North Carolina at Chapel Hill, University of

252

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

E-Print Network [OSTI]

, 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

Sorin, Eric J.

253

Ecological Modelling 180 (2004) 135151 Simulating forest fuel and fire risk dynamics across  

E-Print Network [OSTI]

fuel module tracks fine fuel, coarse fuel and live fuel for each cell on a landscape. Fine fuel age (the oldest age cohorts) in combination with disturbance history. Live fuels, also called canopyEcological Modelling 180 (2004) 135­151 Simulating forest fuel and fire risk dynamics across

He, Hong S.

254

Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion  

E-Print Network [OSTI]

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

Goddard III, William A.

255

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

E-Print Network [OSTI]

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

Paris-Sud XI, Université de

256

Building Dynamic Models of Service Compositions With Simulation of Provision Resources  

E-Print Network [OSTI]

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

Politécnica de Madrid, Universidad

257

The robust dynamical contribution to precipitation extremes in idealized warming simulations  

E-Print Network [OSTI]

The robust dynamical contribution to precipitation extremes in idealized warming simulations across shift under climate warming on the distribution of precipitation extremes and the associated sensitivity in the frequency of the most extreme categories of the precipitation events at the poleward side of the midlatitude

Chen, Gang

258

Molecular Dynamics Simulations of CO2 Formation in Interstellar Ices  

E-Print Network [OSTI]

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...

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

2013-01-01T23:59:59.000Z

259

Open systems dynamics: Simulating master equations in the computer  

E-Print Network [OSTI]

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.

Carlos Navarrete-Benlloch

2015-04-21T23:59:59.000Z

260

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

E-Print Network [OSTI]

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

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

2006-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


261

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

SciTech Connect (OSTI)

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.

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

2014-03-01T23:59:59.000Z

262

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

E-Print Network [OSTI]

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

Soljaèiæ, Marin

263

X-AND W-BAND EPR SPECTROSCOPY COMBINED WITH MOLECULAR DYNAMICS SIMULATIONS UNRAVEL THE STRUCTURE AND STRUCTURAL  

E-Print Network [OSTI]

X- AND W-BAND EPR SPECTROSCOPY COMBINED WITH MOLECULAR DYNAMICS SIMULATIONS UNRAVEL THE STRUCTURE (EPR) spectroscopy is combined with molecular dynamics (MD) simulations to study the structure and thus the EPR spectral line shape contain direct information about the secondary and tertiary structure

Steinhoff, Heinz-JĂĽrgen

264

Meridional circulation dynamics from 3D MHD global simulations of solar convection  

E-Print Network [OSTI]

The form of the solar meridional circulation is a very important ingredient for mean field flux transport dynamo models. Yet a shroud of mystery still surrounds this large-scale flow, given that its measurement using current helioseismic techniques is challenging. In this work we use results from 3D global simulations of solar convection to infer the dynamical behavior of the established meridional circulation. We make a direct comparison between the meridional circulation that arises in these simulations and the latest observations. Based on our results we argue that there should be an equatorward flow at the base of the convection zone at mid latitudes, below the current maximum depth helioseismic measures can probe (0.75 R). We also provide physical arguments to justify this behaviour. The simulations indicate that the meridional circulation undergoes substantial changes in morphology as the magnetic cycle unfolds. We close by discussing the importance of these dynamical changes for current methods of obse...

Passos, Dario; Miesch, Mark

2015-01-01T23:59:59.000Z

265

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

SciTech Connect (OSTI)

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.

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

266

Quantum walks and quantum simulation of wavepacket dynamics with twisted photons  

E-Print Network [OSTI]

The "quantum walk" has emerged recently as a paradigmatic process for the dynamic simulation of complex quantum systems, entanglement production and quantum computation. Hitherto, photonic implementations of quantum walks have mainly been based on multi-path interferometric schemes in real space. Here, we report the experimental realization of a discrete quantum walk taking place in the orbital angular momentum space of light, both for a single photon and for two simultaneous photons. In contrast to previous implementations, the whole process develops in a single light beam, with no need of interferometers; it requires optical resources scaling linearly with the number of steps; and it allows flexible control of input and output superposition states. Exploiting the latter property, we also simulated the quantum dynamics of Gaussian wavepackets, exploring the system dispersion relation in momentum space and the associated spin-orbit topological features. Our demonstration introduces a novel versatile photonic platform for quantum simulations.

Filippo Cardano; Francesco Massa; Hammam Qassim; Ebrahim Karimi; Sergei Slussarenko; Domenico Paparo; Corrado de Lisio; Fabio Sciarrino; Enrico Santamato; Robert W. Boyd; Lorenzo Marrucci

2014-07-21T23:59:59.000Z

267

A parallel algorithm for transient solid dynamics simulations with contact detection  

SciTech Connect (OSTI)

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.

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

1996-06-01T23:59:59.000Z

268

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]

with the thermodynamical models for dense organic gas flows used in some energy production devices. It is knownSummary In this project, we deal with the simulation and the optimisation of flows when arising from the study of energy generators for renewable sources. The three task will be done in parallel

Abgrall, RĂ©mi

269

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

SciTech Connect (OSTI)

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.

Liese, E.; Zitney, S.

2012-01-01T23:59:59.000Z

270

CFD Analysis of Particle Deposition During DPF Filtration Processes...  

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

Processes CFD Analysis of Particle Deposition During DPF Filtration Processes A 3-D DPF model is developed to predict thermo-physical properties during filtration processes and to...

271

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...

272

Modeling and simulation for a PEM fuel cell with catalyst layers in finite thickness.  

E-Print Network [OSTI]

??A detailed non-isothermal computational fluid dynamics (CFD) model for proton electrolyte membrane (PEM) fuel cells is developed in this thesis. This model consists of the… (more)

Yin, Jianghui (Author)

2007-01-01T23:59:59.000Z

273

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

SciTech Connect (OSTI)

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.

Mark S. Schmalz

2011-07-24T23:59:59.000Z

274

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

SciTech Connect (OSTI)

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.

Donna Post Guillen; Daniel S. Wendt

2007-11-01T23:59:59.000Z

275

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

SciTech Connect (OSTI)

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.

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

2007-11-01T23:59:59.000Z

276

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

SciTech Connect (OSTI)

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.

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

2002-12-31T23:59:59.000Z

277

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

E-Print Network [OSTI]

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.

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

2014-12-09T23:59:59.000Z

278

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

SciTech Connect (OSTI)

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.

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

1998-01-08T23:59:59.000Z

279

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

E-Print Network [OSTI]

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.

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

2014-07-09T23:59:59.000Z

280

The computer BESK and an early attempt to simulate galactic dynamics  

E-Print Network [OSTI]

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 .

Lindblad, Per Olof

2015-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
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281

Some thoughts on exploiting CFD for turbomachinery design  

E-Print Network [OSTI]

Some thoughts on exploiting CFD for turbomachinery design M. B. Giles Oxford University Computing enormously and it is now used extensively by all turbomachinery companies in designing speci c components was presented at the IMeche Symposium on Exploiting CFD for Turbomachinery Design, on March 19th, 1998

Giles, Mike

282

3457, Page, 1 Coupled CFD/Building Envelope Model  

E-Print Network [OSTI]

Performance Buildings Conference at Purdue, 2012 (Accepted) #12;3457, Page, 2 a standard model for a single3457, 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

Gugercin, Serkan

283

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

SciTech Connect (OSTI)

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.

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

284

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

SciTech Connect (OSTI)

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.

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

1999-01-01T23:59:59.000Z

285

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

E-Print Network [OSTI]

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.

Marius Buibas; Gabriel A. Silva

2010-06-22T23:59:59.000Z

286

Ultrapdeep water blowouts: COMASim dynamic kill simulator validation and best practices recommendations  

E-Print Network [OSTI]

64 3 14 30 6 8 4 3 180 Total 26.7% 35.6% 1.7% 7.8% 16.7% 3.3% 4.4% 2.2% 1.7% 100.0% * External causes are typical; storm, military activity, ship collision, fire and earthquake. Fig. 1.10 clearly shows the most blowouts occur... 1 ULTRADEEP WATER BLOWOUTS: COMASIM DYNAMIC KILL SIMULATOR VALIDATION AND BEST PRACTICES RECOMMENDATIONS A Thesis by SAMUEL F. NOYNAERT...

Noynaert, Samuel F.

2005-02-17T23:59:59.000Z

287

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

SciTech Connect (OSTI)

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.

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

2009-01-01T23:59:59.000Z

288

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

E-Print Network [OSTI]

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.

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

2014-10-02T23:59:59.000Z

289

Molecular Dynamic Simulation of Sodium in 7-Pin LMFBR Bundle Under Hypothetical Accident Conditions  

SciTech Connect (OSTI)

In the frame of safety analysis of liquid metal fast breeder reactors (LMFBRs) under hypothetical Unprotected Loss of Flow (ULOF) conditions two-phase flow of sodium is simulated in a 7-pin bundle, with hexagonal lattice. Molecular dynamics, with the application of the Direct Simulation Monte Carlo (DSMC) method, and a macroscopic model describing rewetting sequences due to the flow of a sodium liquid film along the pin surfaces, are applied to simulate the coolant in the bundle. The pin surfaces and the inner surface of the hexagonal canning are treated in the Monte Carlo simulation as diffusively reflecting surfaces. Collisions of sodium molecules are computed with the 'hard-sphere' model. With respect to previous work the following improvements of the computational code were made: i) The full bundle is simulated, thus allowing for asymmetries, like a skewed power distribution, to be accounted for; ii) A pin model calculates detailed temperature distributions in the pins, so that temperature boundary conditions are computed and not imposed; iii) Post processing visualisation of computed results was developed. An out of pile sodium boiling experiment run at the Nuclear Research Center of Karlsruhe, Germany, is simulated and conclusions are drawn about the applicability of the methodology in computer codes dedicated to breeder reactors safety analysis. (authors)

Bottoni, Maurizio [University of Ferrara, Physics Department, Via Paradiso 12, I-44100 Ferrara (Italy); Bottoni, Claudio; Scanu, John [University of Pisa, Lungarno Pacinotti, 43 - 56126 Pisa (Italy)

2006-07-01T23:59:59.000Z

290

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

E-Print Network [OSTI]

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.

Jorge Benet; Luis G. MacDowell; Eduardo Sanz

2014-10-01T23:59:59.000Z

291

A molecular dynamics simulation of DNA damage induction by ionizing radiation  

E-Print Network [OSTI]

We present a multi-scale simulation of early stage of DNA damages by the indirect action of hydroxyl ($^\\bullet$OH) free radicals generated by electrons and protons. The computational method comprises of interfacing the Geant4-DNA Monte Carlo with the ReaxFF molecular dynamics software. A clustering method was employed to map the coordinates of $^\\bullet$OH-radicals extracted from the ionization track-structures onto nano-meter simulation voxels filled with DNA and water molecules. The molecular dynamics simulation provides the time evolution and chemical reactions in individual simulation voxels as well as the energy-landscape accounted for the DNA-$^\\bullet$OH chemical reaction that is essential for the first principle enumeration of hydrogen abstractions, chemical bond breaks, and DNA-lesions induced by collection of ions in clusters less than the critical dimension which is approximately 2-3 \\AA. We show that the formation of broken bonds leads to DNA base and backbone damages that collectively propagate ...

Abolfath, Ramin M; Chen, Zhe J; Nath, Ravinder

2013-01-01T23:59:59.000Z

292

An adaptively refined phase-space element method for cosmological simulations and collisionless dynamics  

E-Print Network [OSTI]

Dark matter numerical simulations and the N-body method are essential for understanding how structure forms and evolves in the Universe. However, the discrete nature of N-body simulations can affect its accuracy when modelling collisionless systems. We introduce a new approach to simulate the gravitational evolution of cold collisionless fluids by solving the Vlasov-Poisson equations in terms of adaptively refineable "Lagrangian phase space elements". These geometrical elements are piecewise smooth maps between three-dimensional Lagrangian space and six-dimensional Eulerian phase space and approximate the continuum structure of the distribution function. They allow for dynamical adaptive splitting to follow the evolution even in regions of very strong mixing. We discuss various test problems which demonstrate the correctness and performance of our method. We show that it has several advantages compared to standard N-body algorithms by i) explicitly tracking the fine-grained distribution function, ii) naturall...

Hahn, Oliver

2015-01-01T23:59:59.000Z

293

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

SciTech Connect (OSTI)

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

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

2007-02-26T23:59:59.000Z

294

Simulating Collisions for Hydrokinetic Turbines  

SciTech Connect (OSTI)

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.

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

2013-10-01T23:59:59.000Z

295

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

SciTech Connect (OSTI)

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.

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

296

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

SciTech Connect (OSTI)

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.

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

297

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

E-Print Network [OSTI]

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...

Han, Kunwoo

2009-06-02T23:59:59.000Z

298

Influence of temperature and viscosity on anthracene rotational diffusion in organic solvents: Molecular dynamics simulations and fluorescence anisotropy study  

E-Print Network [OSTI]

Molecular dynamics simulations and fluorescenceanisotropy decay measurements are used to investigate the rotational diffusion of anthracene in two organic solvents—cyclohexane and 2-propanol—at several temperatures. Molecular ...

Jas, Gouri S.; Wang, Yan; Pauls, Steven W.; Johnson, Carey K.; Kuczera, Krzysztof

1997-01-01T23:59:59.000Z

299

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

SciTech Connect (OSTI)

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.

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

300

Interfacial water on crystalline silica: A comparative molecular dynamics simulation study  

SciTech Connect (OSTI)

All-atom molecular dynamics simulations were conducted to study the dynamics of aqueous electrolyte solutions confined in slit-shaped silica nanopores of various degrees of protonation. Five degrees of protonation were prepared by randomly removing surface hydrogen atoms from fully protonated crystalline silica surfaces. Aqueous electrolyte solutions containing NaCl or CsCl salt were simulated at ambient conditions. In all cases, the ionic concentration was 1 M. The results were quantified in terms of atomic density distributions within the pores, and the self-diffusion coefficient along the direction parallel to the pore surface. We found evidence for ion-specific properties that depend on ion surface, water ion, and only in some cases ion ion correlations. The degree of protonation strongly affects the structure, distribution, and the dynamic behavior of confined water and electrolytes. Cl ions adsorb on the surface at large degrees of protonation, and their behavior does not depend significantly on the cation type (either Na+ or Cs+ ions are present in the systems considered). The cations show significant ion-specific behavior. Na+ ions occupy different positions within the pore as the degree of protonation changes, while Cs+ ions mainly remain near the pore center at all conditions considered. For a given degree of protonation, the planar self-diffusion coefficient of Cs+ is always greater than that of Na+ ions. The results are useful for better understanding transport under confinement, including brine behavior in the subsurface, with important applications such as environmental remediation.

Ho, Tuan A. [University of Oklahoma, Norman; Argyris, D. [University of Oklahoma, Norman; Cole, David [Ohio State University; Striolo, Alberto [Oklahoma University

2011-01-01T23:59:59.000Z

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301

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

SciTech Connect (OSTI)

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.

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

2005-07-01T23:59:59.000Z

302

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

SciTech Connect (OSTI)

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.

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

303

Numerical Simulation of Squeeze Film Dampers and Study of the Effect of Central Groove on the Dynamic Pressure Distribution  

E-Print Network [OSTI]

. The behavior of dynamic pressure profiles at different operating conditions, and the effect of a central groove on dynamic pressure profiles were also studied. Simulation results of a 3D case which is similar to the one experimentally studied by Delgado were...

Boppa, Praneetha

2012-10-19T23:59:59.000Z

304

Computational Fluid Dynamic Analysis of the VHTR Lower Plenum Standard Problem  

SciTech Connect (OSTI)

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 şC to perhaps 1000 şC. 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.

Richard W. Johnson; Richard R. Schultz

2009-07-01T23:59:59.000Z

305

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

E-Print Network [OSTI]

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

Chen, Qingyan "Yan"

306

Wanapum Dam Advanced Hydro Turbine Upgrade Project: Part 2 - Evaluation of Fish Passage Test Results Using Computational Fluid Dynamics  

SciTech Connect (OSTI)

This paper, the second part of a 2 part paper, discusses the use of Computational Fluid Dynamics (CFD) to gain further insight into the results of fish release testing conducted to evaluate the modifications made to upgrade Unit 8 at Wanapum Dam. Part 1 discusses the testing procedures and fish passage survival. Grant PUD is working with Voith Siemens Hydro (VSH) and the Pacific Northwest National Laboratory (PNNL) of DOE and Normandeau Associates in this evaluation. VSH has prepared the geometry for the CFD analysis corresponding to the four operating conditions tested with Unit 9, and the 5 operating conditions tested with Unit 8. Both VSH and PNNL have conducting CFD simulations of the turbine intakes, stay vanes, wicket gates, turbine blades and draft tube of the units. Primary objectives of the analyses were: • determine estimates of where the inserted fish passed the turbine components • determine the characteristics of the flow field along the paths calculated for pressure, velocity gradients and acceleration associated with fish sized bodies • determine the velocity gradients at the structures where fish to structure interaction is predicted. • correlate the estimated fish location of passage with observed injuries • correlate the calculated pressure and acceleration with the information recorded with the sensor fish • utilize the results of the analysis to further interpret the results of the testing. This paper discusses the results of the CFD analyses made to assist the interpretation of the fish test results.

Dresser, Thomas J.; Dotson, Curtis L.; Fisher, Richard K.; Graf, Michael J.; Richmond, Marshall C.; Rakowski, Cynthia L.; Carlson, Thomas J.; Mathur, Dilip; Heisey, Paul G.

2007-10-10T23:59:59.000Z

307

Canonicalization and symplectic simulation of the gyrocenter dynamics in time-independent magnetic fields  

SciTech Connect (OSTI)

The gyrocenter dynamics of charged particles in time-independent magnetic fields is a non-canonical Hamiltonian system. The canonical description of the gyrocenter has both theoretical and practical importance. We provide a general procedure of the gyrocenter canonicalization, which is expressed by the series of a small variable ? depending only on the parallel velocity u and can be expressed in a recursive manner. We prove that the truncation of the series to any given order generates a set of exact canonical coordinates for a system, whose Lagrangian approximates to that of the original gyrocenter system in the same order. If flux surfaces exist for the magnetic field, the series stops simply at the second order and an exact canonical form of the gyrocenter system is obtained. With the canonicalization schemes, the canonical symplectic simulation of gyrocenter dynamics is realized for the first time. The canonical symplectic algorithm has the advantage of good conservation properties and long-term numerical accuracy, while avoiding numerical instability. It is worth mentioning that explicitly expressing the canonical Hamiltonian in new coordinates is usually difficult and impractical. We give an iteration procedure that is easy to implement in the original coordinates associated with the coordinate transformation. This is crucial for modern large-scale simulation studies in plasma physics. The dynamics of gyrocenters in the dipole magnetic field and in the toroidal geometry are simulated using the canonical symplectic algorithm by comparison with the higher-order non symplectic Runge-Kutta scheme. The overwhelming superiorities of the symplectic method for the gyrocenter system are evidently exhibited.

Zhang, Ruili; Tang, Yifa; Zhu, Beibei [LSEC, ICMSEC, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190 (China)] [LSEC, ICMSEC, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190 (China); Liu, Jian, E-mail: jliuphy@ustc.edu.cn; Xiao, Jianyuan [Department of Modern Physics and Collaborative Innovation Center for Advanced Fusion Energy and Plasma Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China)] [Department of Modern Physics and Collaborative Innovation Center for Advanced Fusion Energy and Plasma Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Qin, Hong [Department of Modern Physics and Collaborative Innovation Center for Advanced Fusion Energy and Plasma Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China) [Department of Modern Physics and Collaborative Innovation Center for Advanced Fusion Energy and Plasma Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Plasma Physics Laboratory, Princeton University, Princeton, New Jersey 08543 (United States)

2014-03-15T23:59:59.000Z

308

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

SciTech Connect (OSTI)

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.

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

2013-03-31T23:59:59.000Z

309

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

E-Print Network [OSTI]

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.

H. Rafii-Tabar; H. R. Sepangi

2005-08-30T23:59:59.000Z

310

Quantum molecular dynamics simulation of shock-wave experiments in aluminum  

SciTech Connect (OSTI)

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.

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

311

Temperature-dependent mechanical properties of single-layer molybdenum disulphide: Molecular dynamics nanoindentation simulations  

SciTech Connect (OSTI)

The temperature-dependent mechanical properties of single-layer molybdenum disulphide (MoS{sub 2}) are obtained using molecular dynamics (MD) nanoindentation simulations. The Young's moduli, maximum load stress, and maximum loading strain decrease with increasing temperature from 4.2?K to 500?K. The obtained Young's moduli are in good agreement with those using our MD uniaxial tension simulations and the available experimental results. The tendency of maximum loading strain with different temperature is opposite with that of metal materials due to the short range Stillinger-Weber potentials in MoS{sub 2}. Furthermore, the indenter tip radius and fitting strain effect on the mechanical properties are also discussed.

Zhao, Junhua, E-mail: junhua.zhao@uni-weimar.de [Jiangsu Province Key Laboratory of Advanced Manufacturing Equipment and Technology of Food, Jiangnan University, 214122 Wuxi (China) [Jiangsu Province Key Laboratory of Advanced Manufacturing Equipment and Technology of Food, Jiangnan University, 214122 Wuxi (China); Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); Jiang, Jin-Wu, E-mail: jwjiang5918@hotmail.com [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany)] [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); Rabczuk, Timon, E-mail: timon.rabczuk@uni-weimar.de [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany) [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); School of Civil, Environmental and Architectural Engineering, Korea University, 136-701 Seoul (Korea, Republic of)

2013-12-02T23:59:59.000Z

312

Advanced computational simulation of flow phenomena associated with orifice meters  

SciTech Connect (OSTI)

This paper presents and discusses results from a series of computational fluid dynamics (CFD) simulations of fluid flow phenomena associated with orifice meters. These simulations were performed using a new, state-of-the-art CFD code developed at Southwest Research Institute. This code is based on new techniques designed to take advantage of parallel computers to increase computational performance and fidelity of simulation results. This algorithm uses a domain decomposition strategy to create grid systems for very complex geometries composed of simpler geometric subregions, allowing for the accurate representation of the fluid flow domain. The domain decomposition technique maps naturally to parallel computer architectures. Here, the concept of message-passing is used to create a parallel algorithm, using the Parallel Virtual Machine (PVM) library. This code is then used to simulate the flow through an orifice meter run consisting of an orifice with a beta ratio of 0.5 and air flowing at a Reynolds number of 91,100. The work discussed in this paper is but the first step in developing a Virtual Metering Research Facility to support research, analysis, and formulation of new standards for metering.

Freitas, C.J. [Southwest Research Inst., San Antonio, TX (United States)

1995-12-31T23:59:59.000Z

313

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

E-Print Network [OSTI]

. , 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...

Stroman, Morris Michael

1973-01-01T23:59:59.000Z

314

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

SciTech Connect (OSTI)

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.

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

2013-01-01T23:59:59.000Z

315

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

SciTech Connect (OSTI)

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.

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

2007-09-01T23:59:59.000Z

316

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

SciTech Connect (OSTI)

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.

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

317

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

SciTech Connect (OSTI)

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.

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

2007-04-23T23:59:59.000Z

318

CFD Simulations and Experiments to Determine the Feasibility...  

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

CONVERGE Dimensionality and type of grid 3D, structured with Adaptive Mesh Resolution Spatial discretization approach 2 nd order finite volume Smallest and largest...

319

The Effects of Geometry on Flexible Duct CFD Simulations  

E-Print Network [OSTI]

shapes were compared to determine the complexity of modeling and computational requirements. The performance of each model was determined based on the agreement with the measured data. The difference of static pressure differentials between PT and HT...

Ugursal, A.; Culp, C.

320

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

E-Print Network [OSTI]

. 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

Foss, Bjarne A.

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


321

A CFD M&S PROCESS FOR FAST REACTOR FUEL ASSEMBLIES  

SciTech Connect (OSTI)

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.

Kurt D. Hamman; Ray A. Berry

2008-09-01T23:59:59.000Z

322

Study on the thermal resistance in secondary particles chain of silica aerogel by molecular dynamics simulation  

SciTech Connect (OSTI)

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.

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

323

Molecular dynamics simulation: a tool for exploration and discovery using simple models  

E-Print Network [OSTI]

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.

D. C. Rapaport

2014-11-13T23:59:59.000Z

324

Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states  

SciTech Connect (OSTI)

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.

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

325

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

SciTech Connect (OSTI)

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.

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

2001-01-01T23:59:59.000Z

326

Dynamic simulations of geologic materials using combined FEM/DEM/SPH analysis  

SciTech Connect (OSTI)

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.

Morris, J P; Johnson, S M

2008-03-26T23:59:59.000Z

327

Development of an object-oriented dynamics simulator for a LFR DEMO  

SciTech Connect (OSTI)

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)

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

328

Simulation of dynamic fracture using peridynamics, finite element modeling, and contact.  

SciTech Connect (OSTI)

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.

Littlewood, David John

2010-11-01T23:59:59.000Z

329

Seventh International Conference on Computational Fluid Dynamics (ICCFD7),  

E-Print Network [OSTI]

industrial purpose CFD codes, such as TONUS [7], to investigate turbulent combustion flows. The main drawback-diffusive scheme, upwind downwind-controlled splitting 1 Introduction The use of Computational Fluids Dynamics (CFD: the reaction zone in a laminar deflagration at atmospheric condition can vary from about 1 mm to 10 mm

Boyer, Edmond

330

COMPARISON OF EXPERIMENTS TO CFD MODELS FOR MIXING USING DUAL OPPOSING JETS IN TANKS WITH AND WITHOUT INTERNAL OBSTRUCTIONS  

SciTech Connect (OSTI)

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.

Leishear, R.; Poirier, M.; Lee, S.; Fowley, M.

2012-06-26T23:59:59.000Z

331

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]

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, ...

Kim, Chansoo, S.M. Massachusetts Institute of Technology

2008-01-01T23:59:59.000Z

332

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

SciTech Connect (OSTI)

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.

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

2014-07-01T23:59:59.000Z

333

The Melting Temperature of Bulk Silicon from ab initio Molecular Dynamics Simulations  

SciTech Connect (OSTI)

We estimated a melting temperature of Tm ~ 1540 ± 90 K at zero pressure for silicon from constant enthalpy and constant pressure (NPH) Born-Oppenheimer Molecular Dynamics (BOMD) simulations of a coexisting crystalline-liquid phase. The computed Tm is below the experimental melting point of 1685 K, but it is consistent with a previously predicted first-order liquid-liquid phase transition (LLPT) at a critical point Tc ~ 1232 K and Pc ~ - 12kB [Ganesh and Widom, Phys. Rev. Lett. 102, 075701 (2009)], which is in a highly supercooled state. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Chemical Sciences program. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

Yoo, Soohaeng; Xantheas, Sotiris S.; Zeng, Xiao Cheng

2009-10-19T23:59:59.000Z

334

Solvent Electrostriction Driven Peptide Folding revealed by Quasi-Gaussian Entropy Theory and Molecular Dynamics Simulation  

SciTech Connect (OSTI)

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.

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

335

Solvent Electrostriction-Driven Peptide Folding Revealed by Quasi Gaussian Entropy Theory and Molecular Dynamics Simulation  

SciTech Connect (OSTI)

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.

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

336

Molecular dynamics simulations of oscillatory Couette flows with slip boundary conditions  

E-Print Network [OSTI]

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.

Nikolai V. Priezjev

2012-08-27T23:59:59.000Z

337

Polymer segregation under confinement: Free energy calculations and segregation dynamics simulations  

E-Print Network [OSTI]

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.

James M. Polson; Logan G. Montgomery

2014-10-09T23:59:59.000Z

338

Plant-wide dynamic simulation of an IGCC plant with CO2 capture  

SciTech Connect (OSTI)

To eliminate the harmful effects of greenhouse gases, especially that of CO2, future coalfired power plants need to consider the option for CO2 capture. The loss in efficiency for CO2 capture is less in an Integrated Gasification Combined Cycle (IGCC) plant compared to other conventional coal combustion processes. However, no IGCC plant with CO2 capture currently exists in the world. Therefore, it is important to consider the operability and controllability issues of such a plant before it is commercially built. With this objective in mind, a detailed plant-wide dynamic simulation of an IGCC plant with CO2 capture has been developed. The plant considers a General Electric Energy (GEE)-type downflow radiant-only gasifier followed by a quench section. A two-stage water gas shift (WGS) reaction is considered for conversion of about 96 mol% of CO to CO2. A two-stage acid gas removal (AGR) process based on a physical solvent is simulated for selective capture of H2S and CO2. The clean syngas is sent to a gas turbine (GT) followed by a heat recovery steam generator (HRSG). The steady state results are validated with data from a commercial gasifier. A 5 % ramp increase in the flowrate of coal is introduced to study the system dynamics. To control the conversion of CO at a desired level in the WGS reactors, the steam/CO ratio is manipulated. This strategy is found to be efficient for this operating condition. In the absence of an efficient control strategy in the AGR process, the environmental emissions exceeded the limits by a great extent.

Bhattacharyya, D.; Turton, R.; Zitney, S.

2009-01-01T23:59:59.000Z

339

European Conference on Computational Fluid Dynamics ECCOMAS CFD 2006  

E-Print Network [OSTI]

in industrialized countries. The major CVD include coronary (or ischaemic) heart disease (heart attack), cerebrovascular disease (stroke), hypertension (high blood pressure), rheumatic heart disease and heart failure. Damage to the heart tissues from CVD or from heart surgery can disrupt the natural electrical impulses

Frangi, Alejandro

340

Modeling an EDC Cracker using Computational Fluid Dynamics (CFD).  

E-Print Network [OSTI]

?? The process used by the Norwegian company Hydro for making Vinyl Chloride Monomer (VCM) from natural gas and sodium chloride has been studied. A… (more)

Kaggerud, Torbjřrn Herder

2007-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
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341

V European Conference on Computational Fluid Dynamics ECCOMAS CFD 2010  

E-Print Network [OSTI]

an important role include ink-jet printing, spray cooling, pesticide spraying, erosion processes due to rain and ther- mal spray coating. Drop impacts also play an important role in gas-liquid separation.g. density and viscosity are smeared out over several grid points. The result of those diffuse interface

MĂĽller,Bernhard

342

European Conference on Computational Fluid Dynamics ECCOMAS CFD 2006  

E-Print Network [OSTI]

217, 7500 AE Enschede, The Netherlands e-mail: {L.Pesch, J.J.W.vanderVegt}@math.utwente.nl web page. P´eriaux (Eds) c TU Delft, The Netherlands, 2006 A SPACE-TIME DISCONTINUOUS GALERKIN FINITE

Al Hanbali, Ahmad

343

European Conference on Computational Fluid Dynamics ECCOMAS CFD 2006  

E-Print Network [OSTI]

of Twente P.O. Box 217, Enschede, The Netherlands e-mail: o.bokhove@math.utwente.nl web page: google "Onno. P´eriaux (Eds) c TU Delft, The Netherlands, 2006 A (DIS)CONTINUOUS FINITE ELEMENT MODEL of Physics, University of Utrecht, Utrecht, The Netherlands Department of Applied Mathematics, University

Al Hanbali, Ahmad

344

Statechart Simulator for Modeling Architectural Dynamics1 Alexander Egyed Dave Wile  

E-Print Network [OSTI]

support for simulation. For instance, Darwin/LTSA [10,11] provides a simulator for executing labeled

Egyed, Alexander

345

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions  

SciTech Connect (OSTI)

We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following the earlier work of Wu and Van Voorhis [Phys. Rev. A 72, 024502 (2005)], the density functional is minimized under the constraint that the charge difference between donor and acceptor is equal to a given value. The classical ion dynamics is propagated on the Born-Oppenheimer surface of the charge constrained state. We investigate the dependence of the constrained energy and of the energy gap on the definition of the charge and present expressions for the constraint forces. The method is applied to the Ru{sup 2+}-Ru{sup 3+} electron self-exchange reaction in aqueous solution. Sampling the vertical energy gap along CDFT-MD trajectories and correcting for finite size effects, a reorganization free energy of 1.6 eV is obtained. This is 0.1-0.2 eV lower than a previous estimate based on a continuum model for solvation. The smaller value for the reorganization free energy can be explained by the fact that the Ru-O distances of the divalent and trivalent Ru hexahydrates are predicted to be more similar in the electron transfer complex than for the separated aqua ions.

Oberhofer, Harald; Blumberger, Jochen [Department of Chemistry, University of Cambridge, Cambridge CB2 1EW (United Kingdom)

2009-08-14T23:59:59.000Z

346

Molecular Dynamics Simulation of Cascade-Induced Ballistic Helium Resolutioning from Bubbles in Iron  

SciTech Connect (OSTI)

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.

Stoller, Roger E [ORNL] [ORNL

2013-01-01T23:59:59.000Z

347

Experiment and Simulation of Dynamic Voltage Regulation in Multiple Distributed Energy Resources Systems  

SciTech Connect (OSTI)

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.

Xu, Yan [ORNL; Li, Fangxing [ORNL; Kueck, John D [ORNL; Rizy, D Tom [ORNL

2007-01-01T23:59:59.000Z

348

Molecular dynamics simulation of shock induced ejection on fused silica surface  

SciTech Connect (OSTI)

Shock response and surface ejection behaviors of fused silica are studied by using non-equilibrium molecular dynamics combining with the Tersoff potential. First, bulk structure and Hugoniot curves of fused silica are calculated and compared with experimental results. Then, the dynamical process of surface ejection behavior is simulated under different loading velocities ranging from 3.5 to 5.0?km?s, corresponding to shock wave velocities from 7.1 to 8.8?km?s. The local atomistic shear strain parameter is used to describe the local plastic deformation under conditions of shock compression or releasing. Our result shows that the shear strain is localized in the bottom area of groove under the shock compression. Surface ejection is observed when the loading velocity exceeds 4.0?km?s. Meanwhile, the temperature of the micro-jet is ?5574.7?K, which is close to experiment measurement. Several kinds of structural defects including non-bridging oxygen are found in the bulk area of the sample after ejection.

Su, Rui [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Xiang, Meizhen; Jiang, Shengli [Institute of Applied Physics and Computational Mathematics, Beijing 100094 (China); Chen, Jun, E-mail: jun-chen@iapcm.ac.cn [Institute of Applied Physics and Computational Mathematics, Beijing 100094 (China); Center for Applied Physics and Technology, Peking University, Beijing 100087 (China); Wei, Han [Research Center of Laser Fusion, Mianyang 621900 (China)

2014-05-21T23:59:59.000Z

349

Dynamic Simulation of Shipping Package Subjected to Torque Load and Sequential Impacts  

SciTech Connect (OSTI)

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.

Wu, T

2006-04-17T23:59:59.000Z

350

Properties of liquid clusters in large-scale molecular dynamics nucleation simulations  

SciTech Connect (OSTI)

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.

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

351

Quantify Water Extraction by TBP/Dodecane via Molecular Dynamics Simulations  

SciTech Connect (OSTI)

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.

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

352

Dynamic simulation of 10 kW Brayton cryocooler for HTS cable  

SciTech Connect (OSTI)

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.

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

353

Ratcheted molecular-dynamics simulations identify efficiently the transition state of protein folding  

E-Print Network [OSTI]

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.

Guido Tiana; Carlo Camilloni

2012-07-05T23:59:59.000Z

354

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

SciTech Connect (OSTI)

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.

Kerisit, Sebastien N.; Liu, Chongxuan

2014-03-03T23:59:59.000Z

355

BEAM DYNAMICS SIMULATIONS OF SARAF ACCELERATOR INCLUDING ERROR PROPAGATION AND IMPLICATIONS FOR THE EURISOL DRIVER  

E-Print Network [OSTI]

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.

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)

356

Molecular-dynamics simulations of thin polyisoprene films confined between amorphous silica substrates  

SciTech Connect (OSTI)

Constant temperature–constant pressure (NpT) molecular-dynamics computer simulations have been carried out for the united-atom model of a non-crosslinked (1,4) cis-polyisoprene (PI) melt confined between two amorphous, fully coordinated silica surfaces. The Lennard-Jones 12-6 potential was implemented to describe the polymer–silica interactions. The thickness H of the produced PI–silica film has been varied in a wide range, 1 < H/R{sub g} < 8, where R{sub g} is the individual PI chain radius of gyration measured under the imposed confinement. After a thorough equilibration, the PI film stratified structure and polymer segmental dynamics have been studied. The chain structure in the middle of the films resembles that in a corresponding bulk, but the polymer-density profile shows a pronounced ordering of the polymer segments in the vicinity of silica surfaces; this ordering disappears toward the film middles. Tremendous slowing down of the polymer segmental dynamics has been observed in the film surface layers, with the segmental relaxation more than 150 times slower as compared to that in a PI bulk. This effect increases with decreasing the polymer-film thickness. The segmental relaxation in the PI film middles shows additional relaxation process which is absent in a PI bulk. Even though there are fast relaxation processes in the film middle, its overall relaxation is slower as compared to that in a bulk sample. The interpretation of the results in terms of polymer glassy bridges has been discussed.

Guseva, D. V., E-mail: d.v.guseva@tue.nl [Theory of Polymers and Soft Matter, Technische Universiteit Eindhoven, P.O. Box 513, 5600 MB, Eindhoven (Netherlands); Physics Department, Chair of Polymer and Crystal Physics, M. V. Lomonosov Moscow State University, 119991 Moscow (Russian Federation); Komarov, P. V. [Department of Theoretical Physics, Tver State University, Sadovyj per. 35, 170002 Tver, Russia and Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova st. 28, 119991 Moscow (Russian Federation)] [Department of Theoretical Physics, Tver State University, Sadovyj per. 35, 170002 Tver, Russia and Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova st. 28, 119991 Moscow (Russian Federation); Lyulin, Alexey V. [Theory of Polymers and Soft Matter, Technische Universiteit Eindhoven, P.O. Box 513, 5600 MB, Eindhoven (Netherlands)] [Theory of Polymers and Soft Matter, Technische Universiteit Eindhoven, P.O. Box 513, 5600 MB, Eindhoven (Netherlands)

2014-03-21T23:59:59.000Z

357

PIV Uncertainty Methodologies for CFD Code Validation at the MIR Facility  

SciTech Connect (OSTI)

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.

Piyush Sabharwall; Richard Skifton; Carl Stoots; Eung Soo Kim; Thomas Conder

2013-12-01T23:59:59.000Z

358

AVESTAR Center: Dynamic simulation-based collaboration toward achieving opertional excellence for IGCC plants with crbon capture  

SciTech Connect (OSTI)

To address challenges in attaining operational excellence for clean energy plants, the National Energy Technology Laboratory has launched a world-class facility for Advanced Virtual Energy Simulation Training And Research (AVESTAR(TM)). The AVESTAR Center brings together state-of-the-art, real-time, high-fidelity dynamic simulators with operator training systems and 3D virtual immersive training systems into an integrated energy plant and control room environment. This paper will highlight the AVESTAR Center simulators, facilities, and comprehensive training, education, and research programs focused on the operation and control of an integrated gasification combined cycle power plant (IGCC) with carbon dioxide capture.

Zitney, Strphen E. [U.S. DOE; Liese, Eric A. [U.S. DOE; Mahapatra, Priyadarshi [URS; Turton, Richard [WVU; Bhattacharyya, Debangsu [WVU; Provost, Graham [Fossil Consulting Services

2012-01-01T23:59:59.000Z

359

National Ignition Facility computational fluid dynamics modeling and light fixture case studies  

SciTech Connect (OSTI)

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.

Martin, R.; Bernardin, J.; Parietti, L.; Dennison, B.

1998-02-01T23:59:59.000Z

360

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...

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While these samples are representative of the content of NLEBeta,
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361

Molecular Dynamics Simulation of Heat Transfer Issues of Nanotubes. > Yasuhiro Igarashi, Yuki Taniguchi, Yasushi Shibuta and Shigeo Maruyama  

E-Print Network [OSTI]

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

Maruyama, Shigeo

362

Simulation of shock-induced melting of Ni using molecular dynamics coupled to a two-temperature model  

E-Print Network [OSTI]

Department, University of Uppsala, Box 530, SE-751 21 Uppsala, Sweden 2Lawrence Livermore National Laboratory, Livermore, California 94550, USA 3National Centre for Laser Applications, Galway, Ireland 4Department at the National Ignition Facility NIF . Molecular dynamics MD simulations have been success- fully employed

Zhigilei, Leonid V.

363

Solvation of Magnesium Dication: Molecular Dynamics Simulation and Vibrational Spectroscopic Study of Magnesium Chloride in Aqueous Solutions  

E-Print Network [OSTI]

Solvation of Magnesium Dication: Molecular Dynamics Simulation and Vibrational Spectroscopic Study of Magnesium Chloride in Aqueous Solutions Karen M. Callahan, Nadia N. Casillas-Ituarte, Martina Roeselova 26, 2010 Magnesium dication plays many significant roles in biochemistry. While it is available

364

Structural relaxation of polydisperse hard spheres: comparison of the mode-coupling theory to a Langevin dynamics simulation  

E-Print Network [OSTI]

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.

F. Weysser; A. M. Puertas; M. Fuchs; Th. Voigtmann

2010-10-15T23:59:59.000Z

365

9/28/98 9:58:58 am, Journal of Non-Crystalline Solids MOLECULAR DYNAMICS SIMULATION OF VITREOUS SILICA STRUCTURES  

E-Print Network [OSTI]

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

Goddard III, William A.

366

Introduction to Computational Fluid Dynamics 424512 E #1 -rz Introduction to Computational Fluid Dynamics  

E-Print Network [OSTI]

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 Ă?bo to Computational Fluid Dynamics 424512 E #1 - rz april 2013 Ă?bo Akademi Univ - Thermal and Flow Engineering

Zevenhoven, Ron

367

Bonneville Powerhouse 2 Fish Guidance Efficiency Studies: CFD Model of the Forebay  

SciTech Connect (OSTI)

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.

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

2012-07-01T23:59:59.000Z

368

Application of Dynamic Monte Carlo Technique in Proton Beam Radiotherapy using Geant4 Simulation Toolkit  

E-Print Network [OSTI]

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...

Guan, Fada 1982-

2012-04-27T23:59:59.000Z

369

Some CFD Books Classics and General Purpose  

E-Print Network [OSTI]

., 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

Slinn, Donald

370

Brittle dynamic fracture of crystalline cubic silicon carbide ,,3C-SiC... via molecular dynamics simulation  

E-Print Network [OSTI]

Brittle dynamic fracture of crystalline cubic silicon carbide ,,3C-SiC... via molecular dynamics for three low-index crack surfaces, i.e., 110 , 111 , and 100 , in crystalline cubic silicon carbide 3C Institute of Physics. DOI: 10.1063/1.2135896 I. INTRODUCTION Potential applications of silicon carbide Si

Southern California, University of

371

Computational Fluid Dynamics of rising droplets  

SciTech Connect (OSTI)

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.

Wagner, Matthew [Lake Superior State University; Francois, Marianne M. [Los Alamos National Laboratory

2012-09-05T23:59:59.000Z

372

Ris-R-1465(EN) CFD Computations of  

E-Print Network [OSTI]

Risř-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

373

Final technical report [ACCELERATED MOLECULAR DYNAMICS SIMULATIONS OF REACTIVE HYDROCARBON SYSTEMS  

SciTech Connect (OSTI)

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.

Stuart, Steven J.

2014-02-25T23:59:59.000Z

374

Molecular dynamics simulations of the melting curve of NiAl alloy under pressure  

SciTech Connect (OSTI)

The melting curve of B2-NiAl alloy under pressure has been investigated using molecular dynamics technique and the embedded atom method (EAM) potential. The melting temperatures were determined with two approaches, the one-phase and the two-phase methods. The first one simulates a homogeneous melting, while the second one involves a heterogeneous melting of materials. Both approaches reduce the superheating effectively and their results are close to each other at the applied pressures. By fitting the well-known Simon equation to our melting data, we yielded the melting curves for NiAl: 1783(1 + P/9.801){sup 0.298} (one-phase approach), 1850(1 + P/12.806){sup 0.357} (two-phase approach). The good agreement of the resulting equation of states and the zero-pressure melting point (calc., 1850 ± 25 K, exp., 1911 K) with experiment proved the correctness of these results. These melting data complemented the absence of experimental high-pressure melting of NiAl. To check the transferability of this EAM potential, we have also predicted the melting curves of pure nickel and pure aluminum. Results show the calculated melting point of Nickel agrees well with experiment at zero pressure, while the melting point of aluminum is slightly higher than experiment.

Zhang, Wenjin; Peng, Yufeng [College of Physics and electronic Engineering, Henan Normal University, Xinxiang, 453007 (China)] [College of Physics and electronic Engineering, Henan Normal University, Xinxiang, 453007 (China); Liu, Zhongli, E-mail: zhongliliu@yeah.net [College of Physics and Electric Information, Luoyang Normal University, Luoyang, 471002 (China)] [College of Physics and Electric Information, Luoyang Normal University, Luoyang, 471002 (China)

2014-05-15T23:59:59.000Z

375

Forebay Computational Fluid Dynamics Modeling for The Dalles Dam to Support Vortex Suppress Device Studies  

SciTech Connect (OSTI)

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.

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

2006-12-01T23:59:59.000Z

376

Application of computational fluid dynamics to aerosol sampling and concentration  

E-Print Network [OSTI]

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...

Hu, Shishan

2009-05-15T23:59:59.000Z

377

Computational Fluid Dynamics Study of Aerosol Transport and Deposition Mechanisms  

E-Print Network [OSTI]

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...

Tang, Yingjie

2012-07-16T23:59:59.000Z

378

Investigation of Swirling Flow in Rod Bundle Subchannels Using Computational Fluid Dynamics  

SciTech Connect (OSTI)

The fluid dynamics for turbulent flow through rod bundles representative of those used in pressurized water reactors is examined using computational fluid dynamics (CFD). The rod bundles of the pressurized water reactor examined in this study consist of a square array of parallel rods that are held on a constant pitch by support grids spaced axially along the rod bundle. Split-vane pair support grids are often used to create swirling flow in the rod bundle in an effort to improve the heat transfer characteristics for the rod bundle during both normal operating conditions and in accident condition scenarios. Computational fluid dynamics simulations for a two subchannel portion of the rod bundle were used to model the flow downstream of a split-vane pair support grid. A high quality computational mesh was used to investigate the choice of turbulence model appropriate for the complex swirling flow in the rod bundle subchannels. Results document a central swirling flow structure in each of the subchannels downstream of the split-vane pairs. Strong lateral flows along the surface of the rods, as well as impingement regions of lateral flow on the rods are documented. In addition, regions of lateral flow separation and low axial velocity are documented next to the rods. Results of the CFD are compared to experimental particle image velocimetry (PIV) measurements documenting the lateral flow structures downstream of the split-vane pairs. Good agreement is found between the computational simulation and experimental measurements for locations close to the support grid. (authors)

Holloway, Mary V. [United States Naval Academy, 117 Decatur Road, Annapolis, MD 21402-5018 (United States); Beasley, Donald E. [Clemson University, Clemson, S.C. 29634 (United States); Conner, Michael E. [Westinghouse Nuclear Fuel (United States)

2006-07-01T23:59:59.000Z

379

Low Speed Virtual Wind Tunnel Simulation For Educational Studies In Introducing Computational Fluid Dynamics And Flow Visualization  

E-Print Network [OSTI]

............................................................................................................... 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...

Yang, Cher-Chiang

2008-05-05T23:59:59.000Z

380

Molecular dynamics simulation study of the high frequency sound waves in the fragile glass former ortho-terphenyl  

E-Print Network [OSTI]

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.

S. Mossa; G. Monaco; G. Ruocco; M. Sampoli; F. Sette

2001-04-07T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
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381

A comparative study of Lotka-Volterra and system dynamics models for simulation of technology industry dynamics  

E-Print Network [OSTI]

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 ...

Ünver, Hakk? Özgür

2008-01-01T23:59:59.000Z

382

The influence of surface properties on the plasma dynamics in radio-frequency driven oxygen plasmas: Measurements and simulations  

SciTech Connect (OSTI)

Plasma parameters and dynamics in capacitively coupled oxygen plasmas are investigated for different surface conditions. Metastable species concentration, electronegativity, spatial distribution of particle densities as well as the ionization dynamics are significantly influenced by the surface loss probability of metastable singlet delta oxygen (SDO). Simulated surface conditions are compared to experiments in the plasma-surface interface region using phase resolved optical emission spectroscopy. It is demonstrated how in-situ measurements of excitation features can be used to determine SDO surface loss probabilities for different surface materials.

Greb, Arthur; Niemi, Kari; O'Connell, Deborah; Gans, Timo [York Plasma Institute, Department of Physics, University of York, York, YO10 5DD (United Kingdom)] [York Plasma Institute, Department of Physics, University of York, York, YO10 5DD (United Kingdom)

2013-12-09T23:59:59.000Z

383

Computational Fluid Dynamics Best Practice Guidelines in the Analysis of Storage Dry Cask  

SciTech Connect (OSTI)

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)

Zigh, A.; Solis, J. [US Nuclear Regulatory Commission, Rockville, MD MS (United States)

2008-07-01T23:59:59.000Z

384

Computational Fluid Dynamics Analysis of Very High Temperature Gas-Cooled Reactor Cavity Cooling System  

SciTech Connect (OSTI)

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.

Angelo Frisani; Yassin A. Hassan; Victor M. Ugaz

2010-11-02T23:59:59.000Z

385

MOLECULAR DYNAMICS SIMULATION OF HETEROGENEOUS NUCLEATION OF LIQUID DROPLET ON SOLID SURFACE  

E-Print Network [OSTI]

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

Maruyama, Shigeo

386

Simulation of hydrology and population dynamics of Anopheles mosquitoes around the Koka Reservoir in Ethiopia  

E-Print Network [OSTI]

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 ...

Endo, Noriko S.M. Massachusetts Institute of Technology

2014-01-01T23:59:59.000Z

387

The Trp Cage: Folding Kinetics and Unfolded State Topology via Molecular Dynamics Simulations  

E-Print Network [OSTI]

, ) 91 ps-1). The Folding@Home distributed computing project was used to generate an aggregate simulation

Snow, Christopher

388

Calibration and Validation of a Spar-Type Floating Offshore Wind Turbine Model using the FAST Dynamic Simulation Tool: Preprint  

SciTech Connect (OSTI)

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.

Browning, J. R.; Jonkman, J.; Robertson, A.; Goupee, A. J.

2012-11-01T23:59:59.000Z

389

Process/equipment co-simulation for designe and analysis of advanced energy systems  

SciTech Connect (OSTI)

b s t r a c t The grand challenge facing the power and energy industries is the development of efficient, environmentally friendly, and affordable technologies for next-generation energy systems. To provide solutions for energy and the environment, the U.S. Department of Energy’s (DOE) National Energy Technology Laboratory (NETL) and its research partners in industry and academia are relying increasingly on the use of sophisticated computer-aided process design and optimization tools. In this paper, we describe recent progress toward developing an Advanced Process Engineering Co-Simulator (APECS) for the high-fidelity design, analysis, and optimization of energy plants. The APECS software system combines steady-state process simulation with multiphysics-based equipment simulations, such as those based on computational fluid dynamics (CFD). These co-simulation capabilities enable design engineers to optimize overall process performance with respect to complex thermal and fluid flow phenomena arising in key plant equipment items, such as combustors, gasifiers, turbines, and carbon capture devices. In this paper we review several applications of the APECS co-simulation technology to advanced energy systems, including coal-fired energy plants with carbon capture. This paper also discusses ongoing co-simulation R&D activities and challenges in areas such as CFD-based reduced-order modeling, knowledge management, advanced analysis and optimization, and virtual plant co-simulation. Continued progress in co-simulation technology – through improved integration, solution, and deployment – will have profound positive impacts on the design and optimization of high-efficiency, near-zero emission fossil energy systems.

Zitney, S.

2010-01-01T23:59:59.000Z

390

Considering value of information when using CFD in design  

SciTech Connect (OSTI)

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.

Misra, John Satprim

2009-12-19T23:59:59.000Z

391

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]

for each source rock. This allowed the bulk rate of oil and gas generation for a source rockEarly maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive

Goddard III, William A.

392

Investigation of Protein Folding by Using Combined Method of Molecular Dynamics and Monte Carlo Simulations.  

E-Print Network [OSTI]

??We used the combination of molecular dynamics and Monte Carlo method to investigate protein folding problems. The environments of proteins are very big, and often… (more)

Liao, Jun-min

2006-01-01T23:59:59.000Z

393

User Guide for PV Dynamic Model Simulation Written on PSCAD Platform  

SciTech Connect (OSTI)

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.

Muljadi, E.; Singh, M.; Gevorgian, V.

2014-11-01T23:59:59.000Z

394

Dynamic Simulation Studies of the Frequency Response of the Three U.S. Interconnections with Increased Wind Generation  

SciTech Connect (OSTI)

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.

Mackin, Peter; Daschmans, R.; Williams, B.; Haney, B.; Hung, R.; Ellis, J.

2010-12-20T23:59:59.000Z

395

NREL Evaluates the Thermal Performance of Uninsulated Walls to Improve the Accuracy of Building Energy Simulation Tools (Fact Sheet)  

SciTech Connect (OSTI)

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.

Not Available

2012-01-01T23:59:59.000Z

396

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...

397

Numerical Simulation of Enhanced Mixing in Scramjet Combustor Using Ramp, Tabs and Suction Collar  

E-Print Network [OSTI]

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...

Hwang, Seung-Jae

2011-06-09T23:59:59.000Z

398

3D CFD Model of High Temperature H2O/CO2 Co-electrolysis  

SciTech Connect (OSTI)

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%.

Grant Hawkes; James O'Brien; Carl Stoots; Stephen Herring; Joe Hartvigsen

2007-06-01T23:59:59.000Z

399

Molecular dynamics simulation of phosphorylation-induced conformational transitions in the mycobacterium tuberculosis response regulator PrrA  

SciTech Connect (OSTI)

Phosphorylation-activated modulation of response regulators (RR) is predominantly used by bacteria as a strategy in regulating their two-component signaling (TCS) systems, the underlying molecular mechanisms are however far from fully understood. In this work we have conducted a molecular dynamics (MD) simulation of the phosphorylation-induced conformational transitions of RRs with the Mycobacterium Tuberculosis PrrA as a particular example. Starting from the full-length inactive structure of PrrA we introduced a local disturbance by phosphorylating the conserved aspartic acid residue, Asp-58, in the regulatory domain. A Go-model-type algorithm packaged with AMBER force fields was then applied to simulate the dynamics upon phosphorylation. The MD simulation shows that the phosphorylation of Asp-58 facilitates PrrA, whose inactive state has a compact conformation with a closed interdomain interface, to open up with its interdomain separation being increased by an average of about 1.5 {angstrom} for a simulation of 20 ns. The trans-activation loop, which is completely buried within the interdomain interface in the inactive PrrA, is found to become more exposed with the phosphorylated structure as well. These results provide more structural details of how the phosphorylation of a local aspartate activates PrrA to undergo a global conformational rearrangement toward its extended active state. This work also indicates that MD simulations can serve as a fast tool to unravel the regulation mechanisms of all RRs, which is especially valuable when the structures of full-length active RRs are currently unavailable.

Chen, Guo [Los Alamos National Laboratory; Mcmahon, Benjamin H [Los Alamos National Laboratory; Tung, Chang - Shung [Los Alamos National Laboratory

2008-01-01T23:59:59.000Z

400

Parallel contact detection algorithm for transient solid dynamics simulations using PRONTO3D  

SciTech Connect (OSTI)

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.

Attaway, S.W.; Hendrickson, B.A.; Plimpton, S.J. [and others

1996-09-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


401

On the modeling and simulation of reaction-transfer dynamics in semiconductor-electrolyte solar cells  

E-Print Network [OSTI]

-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

Ren, Kui

402

Automating Dynamic Decoupling in Object-Oriented Modelling and Simulation Tools  

E-Print Network [OSTI]

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

Como, Giacomo

403

Comparison of four models simulating phosphorus dynamics in LakeVnern,Sweden Hydrology and Earth System Sciences, 8(6), 11531163 (2004) EGU  

E-Print Network [OSTI]

Comparison of four models simulating phosphorus dynamics in LakeVänern,Sweden 1153 Hydrology dynamics in Lake Vänern, Sweden Magnus Dahl1 and B. Charlotta Pers2 1 Department of Chemical Engineering, Karlstad University, SE651 88 Karlstad, Sweden 2 Swedish Meteorological and Hydrological Institute, SE601

Paris-Sud XI, Université de

404

WAKE-FIELDS AND BEAM DYNAMICS SIMULATIONS C.J. Glasman & R.M. Jones; Cockcroft Institute, Daresbury, WA4 4AD, UK;  

E-Print Network [OSTI]

/m and is known as the baseline configura- tion document (BCD). However, here we investigate the electromagnetic simulated in detail using paral- lel finite difference and finite element codes [7, 8] and this data has been used as input for beam dynamics simulations, using the code LIAR [9], which tracks multi

405

Anharmonic lattice dynamics of Ag2O studied by inelastic neutron scattering and first-principles molecular dynamics simulations  

SciTech Connect (OSTI)

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.

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

406

A new shared-memory programming paradigm for molecular dynamics simulations on the Intel Paragon  

SciTech Connect (OSTI)

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.

D`Azevedo, E.F.; Romine, C.H.

1994-12-01T23:59:59.000Z

407

Study of iron structure stability in high temperature molten lead-bismuth eutectic with oxygen injection using molecular dynamics simulation  

SciTech Connect (OSTI)

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.

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

408

Simulation of the dynamic behaviour of a geared transmission on hydrodynamic journal bearings  

E-Print Network [OSTI]

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

Paris-Sud XI, Université de

409

Dynamics of a globular protein and its hydration water studied by neutron scattering and MD simulations  

E-Print Network [OSTI]

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 ...

Chen, Sow-Hsin

2010-01-01T23:59:59.000Z

410

On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase  

E-Print Network [OSTI]

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...

Rossi, Mariana; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele

2014-01-01T23:59:59.000Z

411

Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser Induced Flourescence Studies  

SciTech Connect (OSTI)

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.

Kuta, Jadwiga; Wander, Matthew C F.; Wang, Zheming; Jiang, Siduo; Wall, Nathalie; Clark, Aurora E.

2011-11-08T23:59:59.000Z

412

A Finite Element-Multibody Dynamics Co-simulation Methodology Applied to FAST  

E-Print Network [OSTI]

. 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...

Suryakumar, Vishvas Samuel

2013-05-02T23:59:59.000Z

413

A microphysical and dynamical comparison of the observed and simulated structure of a Florida area thunderstorm  

E-Print Network [OSTI]

, 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...

Chadwick, Virginia Alyson

2003-01-01T23:59:59.000Z

414

An efficient algorithm for blade loss simulations applied to a high-order rotor dynamics problem  

E-Print Network [OSTI]

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...

Parthasarathy, Nikhil Kaushik

2004-09-30T23:59:59.000Z

415

Molecular Dynamics Simulation of Damage Cascade Formation in Ion Bombarded Solids  

E-Print Network [OSTI]

/Molecular Massively Parallel Simulator). In one subtask, we studied damage cascade interactions caused by two 2 keV Si atoms simultaneously bombarding a crystalline Si substrate. We found that the enhanced displacement creation appears primarily in the thermal spike...

Chen, Di

2012-10-19T23:59:59.000Z

416

FAST STATIC AND DYNAMIC GRID LEVEL THERMAL SIMULATION CONSIDERING TEMPERATURE DEPENDENT THERMAL CONDUCTIVITY OF SILICON  

E-Print Network [OSTI]

heat diffusion equation has been conventionally handled by grid-grids and an approximate delta function simulating a point heatgrid size of 64×64. To obtain transient thermal mask an impulse heat

Ziabari, Amirkoushyar

2012-01-01T23:59:59.000Z

417

Development Of An Experiment For Measuring Flow Phenomena Occurring In A Lower Plenum For VHTR CFD Assessment  

SciTech Connect (OSTI)

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.

D. M. McEligot; K.G. Condie; G. E. Mc Creery; H. M. Mc Ilroy

2005-09-01T23:59:59.000Z

418

Using the FLUENT computational fluid dynamics code to model the NACOK corrosion test  

E-Print Network [OSTI]

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 ...

Parks, Benjamin T

2004-01-01T23:59:59.000Z

419

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

E-Print Network [OSTI]

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...

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

2010-01-01T23:59:59.000Z

420

Graphite Oxidation Simulation in HTR Accident Conditions  

SciTech Connect (OSTI)

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.

Mohamed El-Genk

2012-10-19T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


421

A three dimensional simulation of a thermal experiment conducted on an accelerator driven system target model concept  

E-Print Network [OSTI]

dynamics (CFD). The benchmark for the model comparison is an experiment conducted by the Institute of Physics and Power Engineering on one particular ATW system concept. The experimenters used thermocouples to determine the temperature profile...

Pratt, Preston Persley

2003-01-01T23:59:59.000Z

422

Computational Fluid Dynamics Framework for Turbine Biological Performance Assessment  

SciTech Connect (OSTI)

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.

Richmond, Marshall C.; Serkowski, John A.; Carlson, Thomas J.; Ebner, Laurie L.; Sick, Mirjam; Cada, G. F.

2011-05-04T23:59:59.000Z

423

Development of a Robotic Simulation Platform for Spacecraft Proximity Operations and Contact Dynamics Experiments  

E-Print Network [OSTI]

., Analytical Mechanics of Space Systems , American Institute of Aeronautics and Astronautics, Reston, VA, 2009. [3] Hurtado, J., Kinematic and Kinetic Principles , Lulu Press, Inc., Raleigh, N.C. [4] Macron Dynamics Inc., 100 Phyllis Drive, Croydon... specifically like to thank Dr. J.-C. Liou, our technical adviser, for his support. iv TABLE OF CONTENTS Page ABSTRACT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ii DEDICATION...

Probe, Austin Breien

2013-12-03T23:59:59.000Z

424

1310 / JOURNAL OF ENGINEERING MECHANICS / DECEMBER 2001 DYNAMIC LOAD SIMULATOR: DEVELOPMENT OF A PROTOTYPE  

E-Print Network [OSTI]

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

Kareem, Ahsan

425

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 of multi-megawatt turbines requires a new generation of modeling capability to assess individual turbine. Key Result The work is generating several models, including actuator line models of several wind

426

CO{sub 2} adsorption: Experimental investigation with kinetics verification and CFD reactor model validation  

SciTech Connect (OSTI)

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.

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

427

Preliminary Comparison of Reaction Rate theory and Object Kinetic Monte Carlo Simulations of Defect Cluster Dynamics under Irradiation  

SciTech Connect (OSTI)

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.

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

428

Dynamic Simulation and Analysis of Heating Energy Consumption in a Residential Building  

E-Print Network [OSTI]

In winter, much of the building energy is used for heating in the north region of China. In this study, the heating energy consumption of a residential building in Tianjin during a heating period was simulated by using the EnergyPlus energy...

Liu, J.; Yang, M.; Zhao, X.; Zhu, N.

2006-01-01T23:59:59.000Z

429

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

E-Print Network [OSTI]

O-H bonds are parallel to the surface. These orientations agree with those found in our MD simulation results. The calculated energy barriers for proton transfer of the confined H3O+-(H2O) complexes between two graphite model surfaces suggest...

Hirunsit, Pussana

2009-05-15T23:59:59.000Z

430

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

E-Print Network [OSTI]

simulated sodium dodecyl sulfate (SDS) surfactant/water Ăľ bilayer graphene mixture system to investigate two attention is being paid to its potential applications, such as transistors,9 electrode,10 solar cells,11 elec- tronic structure of graphene.18 Recently, an alternative top-down liquid exfoliation approach

Simons, Jack

431

Forward Dynamics, Elimination Methods, and Formulation Sti ness in Robot Simulation  

E-Print Network [OSTI]

-line applications such as virtual environ- ments for operator training, predictive displays for time by contacts with the environment. For the simulation of such robots, the elimination method leads to an ODE by the joint actuators, q is the N 1 vector of joint variables _q and q are the joint velocities

Pai, Dinesh

432

Integrating Models and Simulations of Continuous Dynamics into SysML  

E-Print Network [OSTI]

In this paper, we combine modeling constructs from SysML and Modelica to improve the support for Model, structures, functions, and behaviors. Complementing these SysML constructs, the Modelica language has emerged and the corresponding Modelica models; and the integration of simulation experiments with other SysML constructs

433

Computational Fluid Dynamics Simulation of Green Water Around a Two-dimensional Platform  

E-Print Network [OSTI]

An interface-preserving level set method is incorporated into the Reynolds-Averaged Navier-Stokes (RANS) numerical method to simulate the application of the green water phenomena around a platform and the breaking wave above the deck. In the present...

Zhao, Yucheng

2010-07-14T23:59:59.000Z

434

The solvation of Cl , Br , and I in acetonitrile clusters: Photoelectron spectroscopy and molecular dynamics simulations  

E-Print Network [OSTI]

The solvation of Cl , Br , and I in acetonitrile clusters: Photoelectron spectroscopy and molecular in acetonitrile clusters CH3CN n with n 1­33, 1­40, and 1­55, respectively, taken with 7.9 eV photon energy. Anion simulations of halide­acetonitrile clusters reproduce the measured stabilization energies and generate full

Perera, Lalith

435

From Balanced Initial Occupant Distribution to Balanced Exit Usage in a Simulation Model of Pedestrian Dynamics  

E-Print Network [OSTI]

It is tested in this contribution if and to which extend a method of a pedestrian simulation tool that attempts to make pedestrians walk into the direction of estimated earliest arrival can help to automatically distribute pedestrians - who are initially distributed arbitrarily in the scenario - equally on the various exits of the scenario.

Kretz, Tobias

2012-01-01T23:59:59.000Z

436

Deployment of a Suite of High-Performance Computational Tools for Multi-scale Multi-physics Simulation of Generation IV Reactors  

SciTech Connect (OSTI)

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).

Michael Z. Podowski

2013-01-03T23:59:59.000Z

437

FT-ICR Reaction Experiments and Molecular Dynamics Simulations of Precursor Clusters for  

E-Print Network [OSTI]

. J. D, 9, 1-4, 385 (1999). 30 40 50 60 70 Number of Carbon Atoms Intensity(arbitrary) Noise (a carbon sample. 520 530 540 43 44 45 Number of Carbon Atoms Intensity(arbitrary) NiC38 ­ CoC38 ­ NiC38(NO mechanism of single walled carbon nanotubes is investigated through experimental and molecular dynamics

Maruyama, Shigeo

438

Predictive Simulation and Design of Materials by Quasicontinuum and Accelerated Dynamics Methods  

SciTech Connect (OSTI)

This project developed the hyper-QC multiscale method to make possible the computation of previously inaccessible space and time scales for materials with thermally activated defects. The hyper-QC method combines the spatial coarse-graining feature of a finite temperature extension of the quasicontinuum (QC) method (aka “hot-QC”) with the accelerated dynamics feature of hyperdynamics. The hyper-QC method was developed, optimized, and tested from a rigorous mathematical foundation.

Luskin, Mitchell [University of Minnesota; James, Richard; Tadmor, Ellad

2014-03-30T23:59:59.000Z

439

Spin Dynamics Simulations of Multiple Echo Spacing Pulse Sequences in Grossly Inhomogeneous Fields  

SciTech Connect (OSTI)

Pulse sequences with multiple lengths of echo spacings are used in oilfield NMR logging for diffusion-based NMR applications such as rock and fluid characterization. One specific implementation is the so-called diffusion editing sequence comprising two long echo spacings followed by a standard CPMG at a shorter echo spacing. The echoes in the CPMG portion contain signal from both the direct and stimulated echoes.Modern oilfield NMR logging tools are designed for continuous depth logging of earth formations by projecting both the static (B{sub 0}) and dynamic (B{sub 1}) fields into the formation. Both B{sub 0} and B{sub 1} profiles are grossly inhomogeneous which results in non-steady-state behavior in the early echoes. The spin dynamics effects present a challenge for processing the echo amplitudes to measure porosity (amplitude extrapolated to zero time) and attenuations for fluid or pore size characterization.In this work we describe a calculation of the spin dynamics of the diffusion editing sequence with two long echo spacings. The calculation takes into account full B{sub 1} and B{sub 0} field maps, and comparisons will be made for sensors and parameters typical of oilfield logging tools and environments.

Heidler, R.; Bachman, H. N.; Johansen, Y. [Schlumberger Oilfield Services, Sugar Land, TX 77478 (United States)

2008-12-05T23:59:59.000Z

440

Computer code for the atomistic simulation of lattice defects and dynamics. [COMENT code  

SciTech Connect (OSTI)

This document has been prepared to satisfy the need for a detailed, up-to-date description of a computer code that can be used to simulate phenomena on an atomistic level. COMENT was written in FORTRAN IV and COMPASS (CDC assembly language) to solve the classical equations of motion for a large number of atoms interacting according to a given force law, and to perform the desired ancillary analysis of the resulting data. COMENT is a dual-purpose intended to describe static defect configurations as well as the detailed motion of atoms in a crystal lattice. It can be used to simulate the effect of temperature, impurities, and pre-existing defects on radiation-induced defect production mechanisms, defect migration, and defect stability.

Schiffgens, J.O.; Graves, N.J.; Oster, C.A.

1980-04-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics cfd simulations" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


441

Standing crop dynamics under simulated short-duration grazing at four stocking rates  

E-Print Network [OSTI]

temperature (4 C ) for the years 1981 and 1982 and the 30-year average for the period 1951-1982, from Easterwood Airport, College Station, Texas. 17 Table 3. Grazing cycles, dates, days grazed, number of animals used, and average weight for a simulated... variable occurred when stocking rate increased. c) No changes in the mean response variable occurred across grazing cycles. LITERATURE REVIEW Stocking Rate and Animal Relationships Stocking rate has been defined as the accumulative forage demand per...

Casco, Jose Francisco

1984-01-01T23:59:59.000Z

442

Simulation of Thermal Stratification in BWR Suppression Pools with One Dimensional Modeling Method  

SciTech Connect (OSTI)

The suppression pool in a boiling water reactor (BWR) plant not only is the major heat sink within the containment system, but also provides the major emergency cooling water for the reactor core. In several accident scenarios, such as a loss-of-coolant accident and extended station blackout, thermal stratification tends to form in the pool after the initial rapid venting stage. Accurately predicting the pool stratification phenomenon is important because it affects the peak containment pressure; the pool temperature distribution also affects the NPSHa (available net positive suction head) and therefore the performance of the Emergency Core Cooling System and Reactor Core Isolation Cooling System pumps that draw cooling water back to the core. Current safety analysis codes use zero dimensional (0-D) lumped parameter models to calculate the energy and mass balance in the pool; therefore, they have large uncertainties in the prediction of scenarios in which stratification and mixing are important. While three-dimensional (3-D) computational fluid dynamics (CFD) methods can be used to analyze realistic 3-D configurations, these methods normally require very fine grid resolution to resolve thin substructures such as jets and wall boundaries, resulting in a long simulation time. For mixing in stably stratified large enclosures, the BMIX++ code (Berkeley mechanistic MIXing code in C++) has been developed to implement a highly efficient analysis method for stratification where the ambient fluid volume is represented by one-dimensional (1-D) transient partial differential equations and substructures (such as free or wall jets) are modeled with 1-D integral models. This allows very large reductions in computational effort compared to multi-dimensional CFD modeling. One heat-up experiment performed at the Finland POOLEX facility, which was designed to study phenomena relevant to Nordic design BWR suppression pool including thermal stratification and mixing, is used for validation. Comparisons between the BMIX++, GOTHIC, and CFD calculations against the POOLEX experimental data are discussed in detail.

Haihua Zhao; Ling Zou; Hongbin Zhang

2014-01-01T23:59:59.000Z

443

Dealing with big circulation flow, small temperature difference based on verified dynamic model simulations of a hot water district heating system  

E-Print Network [OSTI]

DEALING WITH “BIG CIRCULATION FLOW RATE, SMALL TEMPERATURE DIFFERENCE” BASED ON VERIFIED DYNAMIC MODEL SIMULATIONS OF A HOT WATER DISTRICT HEATING SYSTEM Li Lian Zhong, Senior Sales Consultant, Danfoss Automatic Controls Management (Shanghai...) Co.,Ltd, Anshan, China ABSTRACT Dynamic models of an indirect hot water district heating system were developed based on the first principle of thermodynamics. The ideal model was verified by using measured operational data. The ideal...

Zhong, L.

2014-01-01T23:59:59.000Z

444

Broadband infrared and Raman probes of excited-state vibrational molecular dynamics; Simulation protocols based on loop diagram  

E-Print Network [OSTI]

Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both signals. Three representations for the signal which suggest different simulation protocols are developed. These are based on the forward and the backward propagation of the wavefunction, sum over state expansion using an effective vibration Hamiltonian and a semiclassical treatment of a bath. We show that the effective temporal ($\\Delta t$) and spectral ($\\Delta\\omega$) resolution of the techniques is not controlled solely by experimental knobs but also depends on the system dynamics being probed. The Fourier uncertainty $\\Delta\\omega\\Delta t>1$ is never violated.

Konstantin E. Dorfman; Benjamin P. Fingerhut; Shaul Mukamel

2013-05-23T23:59:59.000Z

445

Dynamic simulation of the thermal and electrical behavior of a thermionic converter coupled to a solar concentrator  

SciTech Connect (OSTI)

A mathematical simulation for the dynamic thermal and electrical behavior of a thermionic converter coupled to a solar concentrator, is presented. The thermionic device is a Cesium-filled thermionic diode operating in the ignited mode. The emitter of the device is made of polycrystalline Rhenium and the collector of the device of Molybdenum. The solar concentrator is a parabolic dish. The designed emitter and collector temperatures are 1,850 K and 928 K, respectively. However, due to changes in ambient conditions, the collector efficiency varies and so does the system efficiency. This fact makes it necessary to evaluate the design of the system not just for one hour with constant conditions but also for a whole operating day. The paper presents plots for the emitter and collector thermionic device temperatures and power and voltage for a constant resistance load as a function of time.

Perez, G. [CUAP-UAP, Puebla (Mexico). Centro de Investigaciones en Dispositivos Semiconductores; Estrada, C.A.; Cervantes, J.G. [UNAM, Temixco, Morelos (Mexico). Solar Energy Research Lab.

1995-12-31T23:59:59.000Z

446

Interaction of Polar and Nonpolar Organic Pollutants with Soil Organic Matter: Sorption Experiments and Molecular Dynamics Simulation  

E-Print Network [OSTI]

The fate of organic pollutants in the environment is influenced by several factors including the type and strength of their interactions with soil components especially SOM. However, a molecular level answer to the question How organic pollutants interact with SOM? is lacking. In order to explore mechanisms of this interaction, we have developed a new SOM model followed by carrying out molecular dynamics (MD) simulations in parallel with sorption experiments. The new SOM model comprises free SOM functional groups (carboxylic acid and naphthalene) as well as SOM cavities (with two different sizes), representing the soil voids, containing the same SOM functional groups. To examine the effect of the hydrophobicity on the interaction, the organic pollutants hexachlorobenzene (HCB, non-polar) and sulfanilamide (SAA, polar) were considered. The experimental and the theoretical outcomes explored four major points regarding sorption of SAA and HCB on soil. 1. The interaction depends on the SOM chemical composition mo...

Ahmed, Ashour A; Aziz, Saadullah G; Hilal, Rifaat H; Elroby, Shaaban A; Al-Youbi, Abdulrahman O; Leinweber, Peter; Kühn, Oliver

2014-01-01T23:59:59.000Z

447

Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential  

SciTech Connect (OSTI)

We study a calcium aluminosilicate glass of composition (SiO{sub 2}){sub 0.60}(Al{sub 2}O{sub 3}){sub 0.10}(CaO){sub 0.30} by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials. Structural and elastic properties are analyzed and compared to available experimental data. This allows assessing the respective abilities of the potentials to produce a realistic glass. We report that, although all these potentials offer a reasonable glass structure, featuring tricluster oxygen atoms, their respective vibrational and elastic predictions differ. This allows us to draw some general conclusions about the crucial role, or otherwise, of the interaction potential in silicate systems.

Bauchy, M., E-mail: bauchy@mit.edu [Concrete Sustainability Hub, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA and Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095 (United States)

2014-07-14T23:59:59.000Z

448

Bluff Body Flow Simulation Using a Vortex Element Method  

SciTech Connect (OSTI)

Heavy ground vehicles, especially those involved in long-haul freight transportation, consume a significant part of our nation's energy supply. it is therefore of utmost importance to improve their efficiency, both to reduce emissions and to decrease reliance on imported oil. At highway speeds, more than half of the power consumed by a typical semi truck goes into overcoming aerodynamic drag, a fraction which increases with speed and crosswind. Thanks to better tools and increased awareness, recent years have seen substantial aerodynamic improvements by the truck industry, such as tractor/trailer height matching, radiator area reduction, and swept fairings. However, there remains substantial room for improvement as understanding of turbulent fluid dynamics grows. The group's research effort focused on vortex particle methods, a novel approach for computational fluid dynamics (CFD). Where common CFD methods solve or model the Navier-Stokes equations on a grid which stretches from the truck surface outward, vortex particle methods solve the vorticity equation on a Lagrangian basis of smooth particles and do not require a grid. They worked to advance the state of the art in vortex particle methods, improving their ability to handle the complicated, high Reynolds number flow around heavy vehicles. Specific challenges that they have addressed include finding strategies to accurate capture vorticity generation and resultant forces at the truck wall, handling the aerodynamics of spinning bodies such as tires, application of the method to the GTS model, computation time reduction through improved integration methods, a closest point transform for particle method in complex geometrics, and work on large eddy simulation (LES) turbulence modeling.

Anthony Leonard; Phillippe Chatelain; Michael Rebel

2004-09-30T23:59:59.000Z

449

Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium  

SciTech Connect (OSTI)

We have calculated the viscosity and self-diffusion coefficients of plutonium in the liquid phase using quantum molecular dynamics (QMD) and in the dense-plasma phase using orbital-free molecular dynamics (OFMD), as well as in the intermediate warm dense matter regime with both methods. Our liquid metal results for viscosity are about 40% lower than measured experimentally, whereas a previous calculation using an empirical interatomic potential (modified embedded-atom method) obtained results 3-4 times larger than the experiment. The QMD and OFMD results agree well at the intermediate temperatures. The calculations in the dense-plasma regime for temperatures from 50 to 5000 eV and densities about 1-5 times ambient are compared with the one-component plasma (OCP) model, using effective charges given by the average-atom code inferno. The inferno-OCP model results agree with the OFMD to within about a factor of 2, except for the viscosity at temperatures less than about 100 eV, where the disagreement is greater. A Stokes-Einstein relationship of the viscosities and diffusion coefficients is found to hold fairly well separately in both the liquid and dense-plasma regimes.

Kress, J. D.; Cohen, James S.; Kilcrease, D. P.; Horner, D. A.; Collins, L. A. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

2011-02-15T23:59:59.000Z

450

Microscopic dynamics simulations of heavy-ion fusion reactions induced by neutron-rich nuclei  

E-Print Network [OSTI]

The heavy-ion fusion reactions induced by neutron-rich nuclei are investigated with the improved quantum molecular dynamics (ImQMD) model. With a subtle consideration of the neutron skin thickness of nuclei and the symmetry potential, the stability of nuclei and the fusion excitation functions of heavy-ion fusion reactions $^{16}$O+$^{76}$Ge, $^{16}$O+$^{154}$Sm, $^{40}$Ca+$^{96}$Zr and $^{132}$Sn+$^{40}$Ca are systematically studied. The fusion cross sections of these reactions at energies around the Coulomb barrier can be well reproduced by using the ImQMD model. The corresponding slope parameter of the symmetry energy adopted in the calculations is $L \\approx 78$ MeV and the surface energy coefficient is $g_{\\rm sur}=18\\pm 1.5$ MeVfm$^2$. In addition, it is found that the surface-symmetry term significantly influences the fusion cross sections of neutron-rich fusion systems. For sub-barrier fusion, the dynamical fluctuations in the densities of the reaction partners and the enhanced surface diffuseness at neck side result in the lowering of the fusion barrier.

Ning Wang; Li Ou; Yingxun Zhang; Zhuxia Li

2014-06-04T23:59:59.000Z

451

Lithium Ion Transport Mechanism in Ternary Polymer Electrolyte-Ionic Liquid Mixtures - A Molecular Dynamics Simulation Study  

E-Print Network [OSTI]

The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD simulations. This is motivated by recent experimental findings [Passerini et al., Electrochim. Acta 2012, 86, 330-338], which demonstrated that these materials display an enhanced lithium mobility relative to their binary counterpart PEO/LiTFSI. In order to grasp the underlying microscopic scenario giving rise to these observations, we employ an analytical, Rouse-based cation transport model [Maitra at al., PRL 2007, 98, 227802], which has originally been devised for conventional polymer electrolytes. This model describes the cation transport via three different mechanisms, each characterized by an individual time scale. It turns out that also in the ternary electrolytes essentially all lithium ions are coordinated by PEO chains, thus ruling out a transport mechanism enhanced by the presence of ionic-liquid molecules. Rather, the plasticizing effect of the ionic liquid contributes to the increased lithium mobility by enhancing the dynamics of the PEO chains and consequently also the motion of the attached ions. Additional focus is laid on the prediction of lithium diffusion coefficients from the simulation data for various chain lengths and the comparison with experimental data, thus demonstrating the broad applicability of our approach.

Diddo Diddens; Andreas Heuer

2013-02-20T23:59:59.000Z

452

Effect of bound state of water on hydronium ion mobility in hydrated Nafion using molecular dynamics simulations  

SciTech Connect (OSTI)

We have performed a detailed analysis of the structural properties of the sulfonate groups in terms of isolated and overlapped solvation shells in the nanostructure of hydrated Nafion membrane using classical molecular dynamics simulations. Our simulations have demonstrated the correlation between the two different areas in bound water region, i.e., the first solvation shell, and the vehicular transport of hydronium ions at different water contents. We have employed a model of the Nafion membrane using the improved force field, which is newly modified and validated by comparing the density and water diffusivity with those obtained experimentally. The first solvation shells were classified into the two types, the isolated area and the overlapped area. The mean residence times of solvent molecules explicitly showed the different behaviors in each of those areas in terms of the vehicular transport of protons: the diffusivity of classical hydronium ions in the overlapped area dominates their total diffusion at lower water contents while that in the isolated area dominates for their diffusion at higher water contents. The results provided insights into the importance role of those areas in the solvation shells for the diffusivity of vehicular transport of hydronium ions in hydrated Nafion membrane.

Mabuchi, Takuya, E-mail: mabuchi@nanoint.ifs.tohoku.ac.jp [Graduate School of Engineering, Tohoku University, Sendai, Miyagi 980-8577 (Japan); Tokumasu, Takashi [Institute of Fluid Science, Tohoku University, Sendai, Miyagi 980-8577 (Japan)

2014-09-14T23:59:59.000Z

453

A Dynamic Simulation of the Indirect Land Use Implications of Recent Biofuel Production and Use in the United States.  

SciTech Connect (OSTI)

The global indirect land use change (ILUC) implications of biofuel use in the United States of America (USA) from 2001 to 2010 are evaluated with a dynamic general equilibrium model. The effects of biofuels production on agricultural land area vary by year; from a net expansion of 0.17 ha per 1000 gallons produced (2002) to a net contraction of 0.13 ha per 1000 gallons (2018) in Case 1 of our simulation. In accordance with the general narrative about the implications of biofuel policy, agricultural land area increased in many regions of the world. However, oil-export dependent economies experienced agricultural land contraction because of reductions in their revenues. Reducing crude oil imports is a major goal of biofuel policy, but the land use change implications have received little attention in the literature. Simulations evaluating the effects of doubling supply elasticities for land and fossil resources show that these parameters can significantly influence the land use change estimates. Therefore, research that provides empirically-based and spatially-detailed agricultural land-supply curves and capability to project future fossil energy prices is critical for improving estimates of the effects of biofuel policy on land use.

Oladosu, Gbadebo A [ORNL] [ORNL; Kline, Keith L [ORNL] [ORNL

2013-01-01T23:59:59.000Z

454

Molecular Dynamics Simulations of Tri-n-butyl-phosphate/n-Dodecane Mixture: Thermophysical Properties and Molecular Structure  

SciTech Connect (OSTI)

Molecular dynamics simulations of tri-n-butyl-phosphate (TBP)/n-dodecane mixture in the liquid phase have been carried out using two recently developed TBP force field models (J. Phys. Chem. B 2012, 116, 305) in combination with the all-atom optimized potentials for liquid simulations (OPLS-AA) force field model for n-dodecane. Specifically, the electric dipole moment of TBP, mass density of the mixture, and the excess volume of mixing were computed with TBP mole fraction ranging from 0 to 1. It is found that the aforementioned force field models accurately predict the mass density of the mixture in the entire mole fraction range. Commensurate with experimental measurements, the electric dipole moment of the TBP was found to slightly increase with the mole fraction of TBP in the mixture. Also, in accord with experimental data, the excess volume of mixing is positive in the entire mole fraction range, peaking at TBP mole fraction range 0.3 0.5. Finally, a close examination of the spatial pair correlation functions between TBP molecules, and between TBP and n-dodecane molecules, revealed formation of TBP dimers through self-association at close distance, a phenomenon with ample experimental evidence.

de Almeida, Valmor F [ORNL; Cui, Shengting [ORNL; Khomami, Bamin [ORNL

2014-01-01T23:59:59.000Z

455

Molecular Dynamics Simulations of the Nucleation of Water: Determining the Sticking Probability and Formation Energy of a Cluster  

E-Print Network [OSTI]

We performed molecular dynamics (MD) simulations of the nucleation of water vapor in order to test nucleation theories. Simulations were performed for a wide range of supersaturation ratios (S = 3-25) and water temperatures (Tw=300-390K). We obtained the nucleation rates and the formation free energies of a subcritical cluster from the cluster size distribution. The classical nucleation theory (CNT) and the modified classical nucleation theory (MCNT) overestimate the nucleation rates in all cases. The semi-phenomenological (SP) model, which corrects the MCNT prediction using the second virial coefficient of a vapor, reproduces the formation free energy of a cluster with the size < 20 to within 10 % and the nucleation rate and cluster size distributions to within one order of magnitude. The sticking probability of the vapor molecules to the clusters was also determined from the growth rates of the clusters. The sticking probability rapidly increases with the supersaturation ratio S, which is similar to the Lennard-Jones system.

Kyoko K. Tanaka; Akio Kawano; Hidekazu Tanaka

2014-02-26T23:59:59.000Z

456

Distance Restraints from Crosslinking Mass Spectrometry: Mining a Molecular Dynamics Simulation Database to Evaluate Lysine-Lysine Distances  

SciTech Connect (OSTI)

Integrative structural biology models the structures of protein complexes that are intractable by classical structural methods (because of extreme size, dynamics, or heterogeneity) by combining computational structural modeling with data from experimental methods. One such method is chemical cross-linking mass spectrometry (XL-MS), in which cross-linked peptides, derived from a covalently cross-linked protein complex and identified by liquid chromatography-mass spectrometry, pinpoint protein residues close in three-dimensional space. The commonly used lysine-reactive N-hydroxysuccinimide ester reagents disuccinimidylsuberate (DSS) and bis(sulfosuccinimidyl)suberate (BS3) have a linker arm that is 11.4 Ĺ long when fully extended. However, XL-MS studies on proteins of known structure frequently report cross-links that exceed this distance. Typically, a tolerance of ~3 Ĺ is added to the theoretical maximum to account for this observation, with little justification for the value chosen. We used the Dynameomics database, a repository of high-quality molecular dynamics simulations of 807 proteins representative of all protein folds, to investigate the change in lysine-lysine distances resulting from native-state dynamics on the time-scale of tens of nanoseconds. We conclude that observed cross-links are consistent with a protein structure if the distance between cross-linked lysine N? atoms is less than the cross-linker length plus 11.3 Ĺ. For DSS or BS3, this corresponds to a C? to C? distance of 30.4 Ĺ. This analysis provides a theoretical basis for the widespread practice of adding a tolerance to the crosslinker length when comparing XL-MS results to structures, and indicates the appropriate values of an XLMS derived distance constraint to use in structural modeling.

Merkley, Eric D.; Rysavy, Steven; Kahraman, Abdullah; Hafen, Ryan P.; Daggett, Valerie; Adkins, Joshua N.

2014-03-18T23:59:59.000Z

457

atomistic simulation study: Topics by E-print Network  

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

14 Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine Physics Websites Summary: Simulational nanoengineering: Molecular dynamics...

458

atomistic simulation studies: Topics by E-print Network  

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

14 Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine Physics Websites Summary: Simulational nanoengineering: Molecular dynamics...

459

Pre-test CFD Calculations for a Bypass Flow Standard Problem  

SciTech Connect (OSTI)

The bypass flow in a prismatic high temperature gas-cooled reactor (HTGR) is the flow that occurs between adjacent graphite blocks. Gaps exist between blocks due to variances in their manufacture and installation and because of the expansion and shrinkage of the blocks from heating and irradiation. Although the temperature of fuel compacts and graphite is sensitive to the presence of bypass flow, there is great uncertainty in the level and effects of the bypass flow. The Next Generation Nuclear Plant (NGNP) program at the Idaho National Laboratory has undertaken to produce experimental data of isothermal bypass flow between three adjacent graphite blocks. These data are intended to provide validation for computational fluid dynamic (CFD) analyses of the bypass flow. Such validation data sets are called Standard Problems in the nuclear safety analysis field. Details of the experimental apparatus as well as several pre-test calculations of the bypass flow are provided. Pre-test calculations are useful in examining the nature of the flow and to see if there are any problems associated with the flow and its measurement. The apparatus is designed to be able to provide three different gap widths in the vertical direction (the direction of the normal coolant flow) and two gap widths in the horizontal direction. It is expected that the vertical bypass flow will range from laminar to transitional to turbulent flow for the different gap widths that will be available.

Rich Johnson

2011-11-01T23:59:59.000Z

460

Molecular Simulation of Fracture Dynamics of Symmetric Tilt Grain Boundaries in Graphene  

E-Print Network [OSTI]

Atomistic simulations were utilized to obtain microscopic information of the elongation process in graphene sheets consisting of various embedded symmetric tilt grain boundaries (GBs). In contrast to pristine graphene, these GBs fractured in an extraordinary pattern under transverse uniaxial elongation in all but the largest misorientation angle case, which exhibited intermittent crack propagation and formed many stringy residual connections after quasi mechanical failure. The strings known as monoatomic carbon chains (MACCs), whose importance was recently highlighted, gradually extended to a maximum of a few nanometers as the elongation proceeded. These features, which critically affect the tensile stress and the shape of stress-strain curve, were observed in both armchair and zigzag-oriented symmetric tilt GBs. However, there exist remarkable differences in the population density and the achievable length of MACCs appearing after quasi mechanical failure which were higher in the zigzag-oriented GBs. In addi...

Jhon, Young In; Smith, Robert; Jhon, Myung S

2012-01-01T23:59:59.000Z

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461

Test Cases for Wind Power Plant Dynamic Models on Real-Time Digital Simulator: Preprint  

SciTech Connect (OSTI)

The objective of this paper is to present test cases for wind turbine generator and wind power plant models commonly used during commissioning of wind power plants to ensure grid integration compatibility. In this paper, different types of wind power plant models based on the Western Electricity Coordinating Council Wind Generator Modeling Group's standardization efforts are implemented on a real-time digital simulator, and different test cases are used to gauge their grid integration capability. The low-voltage ride through and reactive power support capability and limitations of wind turbine generators under different grid conditions are explored. Several types of transient events (e.g., symmetrical and unsymmetrical faults, frequency dips) are included in the test cases. The differences in responses from different types of wind turbine are discussed in detail.

Singh, M.; Muljadi, E.; Gevorgian, V.

2012-06-01T23:59:59.000Z