WorldWideScience

Sample records for dynamics computer simulation

  1. Fluid dynamics theory, computation, and numerical simulation

    CERN Document Server

    Pozrikidis, C

    2001-01-01

    Fluid Dynamics Theory, Computation, and Numerical Simulation is the only available book that extends the classical field of fluid dynamics into the realm of scientific computing in a way that is both comprehensive and accessible to the beginner The theory of fluid dynamics, and the implementation of solution procedures into numerical algorithms, are discussed hand-in-hand and with reference to computer programming This book is an accessible introduction to theoretical and computational fluid dynamics (CFD), written from a modern perspective that unifies theory and numerical practice There are several additions and subject expansions in the Second Edition of Fluid Dynamics, including new Matlab and FORTRAN codes Two distinguishing features of the discourse are solution procedures and algorithms are developed immediately after problem formulations are presented, and numerical methods are introduced on a need-to-know basis and in increasing order of difficulty Matlab codes are presented and discussed for a broad...

  2. Fluid Dynamics Theory, Computation, and Numerical Simulation

    CERN Document Server

    Pozrikidis, Constantine

    2009-01-01

    Fluid Dynamics: Theory, Computation, and Numerical Simulation is the only available book that extends the classical field of fluid dynamics into the realm of scientific computing in a way that is both comprehensive and accessible to the beginner. The theory of fluid dynamics, and the implementation of solution procedures into numerical algorithms, are discussed hand-in-hand and with reference to computer programming. This book is an accessible introduction to theoretical and computational fluid dynamics (CFD), written from a modern perspective that unifies theory and numerical practice. There are several additions and subject expansions in the Second Edition of Fluid Dynamics, including new Matlab and FORTRAN codes. Two distinguishing features of the discourse are: solution procedures and algorithms are developed immediately after problem formulations are presented, and numerical methods are introduced on a need-to-know basis and in increasing order of difficulty. Matlab codes are presented and discussed for ...

  3. Computational plasticity algorithm for particle dynamics simulations

    Science.gov (United States)

    Krabbenhoft, K.; Lyamin, A. V.; Vignes, C.

    2018-01-01

    The problem of particle dynamics simulation is interpreted in the framework of computational plasticity leading to an algorithm which is mathematically indistinguishable from the common implicit scheme widely used in the finite element analysis of elastoplastic boundary value problems. This algorithm provides somewhat of a unification of two particle methods, the discrete element method and the contact dynamics method, which usually are thought of as being quite disparate. In particular, it is shown that the former appears as the special case where the time stepping is explicit while the use of implicit time stepping leads to the kind of schemes usually labelled contact dynamics methods. The framing of particle dynamics simulation within computational plasticity paves the way for new approaches similar (or identical) to those frequently employed in nonlinear finite element analysis. These include mixed implicit-explicit time stepping, dynamic relaxation and domain decomposition schemes.

  4. HTTR plant dynamic simulation using a hybrid computer

    International Nuclear Information System (INIS)

    Shimazaki, Junya; Suzuki, Katsuo; Nabeshima, Kunihiko; Watanabe, Koichi; Shinohara, Yoshikuni; Nakagawa, Shigeaki.

    1990-01-01

    A plant dynamic simulation of High-Temperature Engineering Test Reactor has been made using a new-type hybrid computer. This report describes a dynamic simulation model of HTTR, a hybrid simulation method for SIMSTAR and some results obtained from dynamics analysis of HTTR simulation. It concludes that the hybrid plant simulation is useful for on-line simulation on account of its capability of computation at high speed, compared with that of all digital computer simulation. With sufficient accuracy, 40 times faster computation than real time was reached only by changing an analog time scale for HTTR simulation. (author)

  5. Computer simulation of dynamic processes on accelerators

    International Nuclear Information System (INIS)

    Kol'ga, V.V.

    1979-01-01

    The problems of computer numerical investigation of motion of accelerated particles in accelerators and storages, an effect of different accelerator systems on the motion, determination of optimal characteristics of accelerated charged particle beams are considered. Various simulation representations are discussed which describe the accelerated particle dynamics, such as the enlarged particle method, the representation where a great number of discrete particle is substituted for a field of continuously distributed space charge, the method based on determination of averaged beam characteristics. The procedure is described of numerical studies involving the basic problems, viz. calculation of closed orbits, establishment of stability regions, investigation of resonance propagation determination of the phase stability region, evaluation of the space charge effect the problem of beam extraction. It is shown that most of such problems are reduced to solution of the Cauchy problem using a computer. The ballistic method which is applied to solution of the boundary value problem of beam extraction is considered. It is shown that introduction into the equation under study of additional members with the small positive regularization parameter is a general idea of the methods for regularization of noncorrect problems [ru

  6. Fluid dynamics theory, computation, and numerical simulation

    CERN Document Server

    Pozrikidis, C

    2017-01-01

    This book provides an accessible introduction to the basic theory of fluid mechanics and computational fluid dynamics (CFD) from a modern perspective that unifies theory and numerical computation. Methods of scientific computing are introduced alongside with theoretical analysis and MATLAB® codes are presented and discussed for a broad range of topics: from interfacial shapes in hydrostatics, to vortex dynamics, to viscous flow, to turbulent flow, to panel methods for flow past airfoils. The third edition includes new topics, additional examples, solved and unsolved problems, and revised images. It adds more computational algorithms and MATLAB programs. It also incorporates discussion of the latest version of the fluid dynamics software library FDLIB, which is freely available online. FDLIB offers an extensive range of computer codes that demonstrate the implementation of elementary and advanced algorithms and provide an invaluable resource for research, teaching, classroom instruction, and self-study. This ...

  7. Computer simulation of multiple dynamic photorefractive gratings

    DEFF Research Database (Denmark)

    Buchhave, Preben

    1998-01-01

    The benefits of a direct visualization of space-charge grating buildup are described. The visualization is carried out by a simple repetitive computer program, which simulates the basic processes in the band-transport model and displays the result graphically or in the form of numerical data. The...

  8. Computational fluid dynamics for sport simulation

    CERN Document Server

    2009-01-01

    All over the world sport plays a prominent role in society: as a leisure activity for many, as an ingredient of culture, as a business and as a matter of national prestige in such major events as the World Cup in soccer or the Olympic Games. Hence, it is not surprising that science has entered the realm of sports, and, in particular, that computer simulation has become highly relevant in recent years. This is explored in this book by choosing five different sports as examples, demonstrating that computational science and engineering (CSE) can make essential contributions to research on sports topics on both the fundamental level and, eventually, by supporting athletes’ performance.

  9. Computer simulation of confined liquid crystal dynamics

    International Nuclear Information System (INIS)

    Webster, R.E.

    2001-11-01

    Results are presented from a series of simulations undertaken to determine whether dynamic processes observed in device-scale liquid crystal cells confined between aligning substrates can be simulated in a molecular system using parallel molecular dynamics of the Gay-Berne model. In a nematic cell, on removal of an aligning field, initial near-surface director relaxation can induce flow, termed 'backflow' in the liquid. This, in turn, can cause director rotation, termed 'orientational kickback', in the centre of the cell. Simulations are performed of the relaxation in nematic systems confined between substrates with a common alignment on removal of an aligning field. Results show /that relaxation timescales of medium sized systems are accessible. Following this, simulations are performed of relaxation in hybrid aligned nematic systems, where each surface induces a different alignment. Flow patterns associated with director reorientation are observed. The damped oscillatory nature of the relaxation process suggests that the behaviour of these systems is dominated by orientational elastic forces and that the observed director motion and flow do not correspond to the macroscopic processes of backflow and kickback. Chevron structures can occur in confined smectic cells which develop two domains of equal and opposite layer tilt on cooling. Layer lilting is thought to be caused by a need to reconcile a mismatch between bulk and surface smectic layer spacing. Here, simulations are performed of the formation of structures in confined smectic systems where layer tilt is induced by an imposed surface pretilt. Results show that bookshelf, chevron and tilled layer structures are observable in a confined Gay-Berne system. The formation and stability of the chevron structure are shown to be influenced by surface slip. (author)

  10. Computer simulation of confined liquid crystal dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Webster, R.E

    2001-11-01

    Results are presented from a series of simulations undertaken to determine whether dynamic processes observed in device-scale liquid crystal cells confined between aligning substrates can be simulated in a molecular system using parallel molecular dynamics of the Gay-Berne model. In a nematic cell, on removal of an aligning field, initial near-surface director relaxation can induce flow, termed 'backflow' in the liquid. This, in turn, can cause director rotation, termed 'orientational kickback', in the centre of the cell. Simulations are performed of the relaxation in nematic systems confined between substrates with a common alignment on removal of an aligning field. Results show /that relaxation timescales of medium sized systems are accessible. Following this, simulations are performed of relaxation in hybrid aligned nematic systems, where each surface induces a different alignment. Flow patterns associated with director reorientation are observed. The damped oscillatory nature of the relaxation process suggests that the behaviour of these systems is dominated by orientational elastic forces and that the observed director motion and flow do not correspond to the macroscopic processes of backflow and kickback. Chevron structures can occur in confined smectic cells which develop two domains of equal and opposite layer tilt on cooling. Layer lilting is thought to be caused by a need to reconcile a mismatch between bulk and surface smectic layer spacing. Here, simulations are performed of the formation of structures in confined smectic systems where layer tilt is induced by an imposed surface pretilt. Results show that bookshelf, chevron and tilled layer structures are observable in a confined Gay-Berne system. The formation and stability of the chevron structure are shown to be influenced by surface slip. (author)

  11. Computational fluid dynamics (CFD) simulation of hot air flow ...

    African Journals Online (AJOL)

    Computational Fluid Dynamics simulation of air flow distribution, air velocity and pressure field pattern as it will affect moisture transient in a cabinet tray dryer is performed using SolidWorks Flow Simulation (SWFS) 2014 SP 4.0 program. The model used for the drying process in this experiment was designed with Solid ...

  12. Computer Simulation of Turbulent Reactive Gas Dynamics

    Directory of Open Access Journals (Sweden)

    Bjørn H. Hjertager

    1984-10-01

    Full Text Available A simulation procedure capable of handling transient compressible flows involving combustion is presented. The method uses the velocity components and pressure as primary flow variables. The differential equations governing the flow are discretized by integration over control volumes. The integration is performed by application of up-wind differencing in a staggered grid system. The solution procedure is an extension of the SIMPLE-algorithm accounting for compressibility effects.

  13. Computational fluid dynamics simulations of light water reactor flows

    International Nuclear Information System (INIS)

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

    1999-01-01

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

  14. Computational Dehydration of Crystalline Hydrates Using Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Larsen, Anders Støttrup; Rantanen, Jukka; Johansson, Kristoffer E

    2017-01-01

    Molecular dynamics (MD) simulations have evolved to an increasingly reliable and accessible technique and are today implemented in many areas of biomedical sciences. We present a generally applicable method to study dehydration of hydrates based on MD simulations and apply this approach...... to the dehydration of ampicillin trihydrate. The crystallographic unit cell of the trihydrate is used to construct the simulation cell containing 216 ampicillin and 648 water molecules. This system is dehydrated by removing water molecules during a 2200 ps simulation, and depending on the computational dehydration....... The structural changes could be followed in real time, and in addition, an intermediate amorphous phase was identified. The computationally identified dehydrated structure (anhydrate) was slightly different from the experimentally known anhydrate structure suggesting that the simulated computational structure...

  15. Computational Fluid Dynamics and Building Energy Performance Simulation

    DEFF Research Database (Denmark)

    Nielsen, Peter V.; Tryggvason, Tryggvi

    An interconnection between a building energy performance simulation program and a Computational Fluid Dynamics program (CFD) for room air distribution will be introduced for improvement of the predictions of both the energy consumption and the indoor environment. The building energy performance...

  16. Molecular dynamics simulations and applications in computational toxicology and nanotoxicology.

    Science.gov (United States)

    Selvaraj, Chandrabose; Sakkiah, Sugunadevi; Tong, Weida; Hong, Huixiao

    2018-02-01

    Nanotoxicology studies toxicity of nanomaterials and has been widely applied in biomedical researches to explore toxicity of various biological systems. Investigating biological systems through in vivo and in vitro methods is expensive and time taking. Therefore, computational toxicology, a multi-discipline field that utilizes computational power and algorithms to examine toxicology of biological systems, has gained attractions to scientists. Molecular dynamics (MD) simulations of biomolecules such as proteins and DNA are popular for understanding of interactions between biological systems and chemicals in computational toxicology. In this paper, we review MD simulation methods, protocol for running MD simulations and their applications in studies of toxicity and nanotechnology. We also briefly summarize some popular software tools for execution of MD simulations. Published by Elsevier Ltd.

  17. Statistical properties of dynamical systems – Simulation and abstract computation

    International Nuclear Information System (INIS)

    Galatolo, Stefano; Hoyrup, Mathieu; Rojas, Cristóbal

    2012-01-01

    Highlights: ► A survey on results about computation and computability on the statistical properties of dynamical systems. ► Computability and non-computability results for invariant measures. ► A short proof for the computability of the convergence speed of ergodic averages. ► A kind of “constructive” version of the pointwise ergodic theorem. - Abstract: We survey an area of recent development, relating dynamics to theoretical computer science. We discuss some aspects of the theoretical simulation and computation of the long term behavior of dynamical systems. We will focus on the statistical limiting behavior and invariant measures. We present a general method allowing the algorithmic approximation at any given accuracy of invariant measures. The method can be applied in many interesting cases, as we shall explain. On the other hand, we exhibit some examples where the algorithmic approximation of invariant measures is not possible. We also explain how it is possible to compute the speed of convergence of ergodic averages (when the system is known exactly) and how this entails the computation of arbitrarily good approximations of points of the space having typical statistical behaviour (a sort of constructive version of the pointwise ergodic theorem).

  18. Dynamic computer simulation of the Fort St. Vrain steam turbines

    International Nuclear Information System (INIS)

    Conklin, J.C.

    1983-01-01

    A computer simulation is described for the dynamic response of the Fort St. Vrain nuclear reactor regenerative intermediate- and low-pressure steam turbines. The fundamental computer-modeling assumptions for the turbines and feedwater heaters are developed. A turbine heat balance specifying steam and feedwater conditions at a given generator load and the volumes of the feedwater heaters are all that are necessary as descriptive input parameters. Actual plant data for a generator load reduction from 100 to 50% power (which occurred as part of a plant transient on November 9, 1981) are compared with computer-generated predictions, with reasonably good agreement

  19. Dynamic computer simulations of electrophoresis: three decades of active research.

    Science.gov (United States)

    Thormann, Wolfgang; Caslavska, Jitka; Breadmore, Michael C; Mosher, Richard A

    2009-06-01

    Dynamic models for electrophoresis are based upon model equations derived from the transport concepts in solution together with user-inputted conditions. They are able to predict theoretically the movement of ions and are as such the most versatile tool to explore the fundamentals of electrokinetic separations. Since its inception three decades ago, the state of dynamic computer simulation software and its use has progressed significantly and Electrophoresis played a pivotal role in that endeavor as a large proportion of the fundamental and application papers were published in this periodical. Software is available that simulates all basic electrophoretic systems, including moving boundary electrophoresis, zone electrophoresis, ITP, IEF and EKC, and their combinations under almost exactly the same conditions used in the laboratory. This has been employed to show the detailed mechanisms of many of the fundamental phenomena that occur in electrophoretic separations. Dynamic electrophoretic simulations are relevant for separations on any scale and instrumental format, including free-fluid preparative, gel, capillary and chip electrophoresis. This review includes a historical overview, a survey of current simulators, simulation examples and a discussion of the applications and achievements of dynamic simulation.

  20. Developments of multibody system dynamics: computer simulations and experiments

    International Nuclear Information System (INIS)

    Yoo, Wan-Suk; Kim, Kee-Nam; Kim, Hyun-Woo; Sohn, Jeong-Hyun

    2007-01-01

    It is an exceptional success when multibody dynamics researchers Multibody System Dynamics journal one of the most highly ranked journals in the last 10 years. In the inaugural issue, Professor Schiehlen wrote an interesting article explaining the roots and perspectives of multibody system dynamics. Professor Shabana also wrote an interesting article to review developments in flexible multibody dynamics. The application possibilities of multibody system dynamics have grown wider and deeper, with many application examples being introduced with multibody techniques in the past 10 years. In this paper, the development of multibody dynamics is briefly reviewed and several applications of multibody dynamics are described according to the author's research results. Simulation examples are compared to physical experiments, which show reasonableness and accuracy of the multibody formulation applied to real problems. Computer simulations using the absolute nodal coordinate formulation (ANCF) were also compared to physical experiments; therefore, the validity of ANCF for large-displacement and large-deformation problems was shown. Physical experiments for large deformation problems include beam, plate, chain, and strip. Other research topics currently being carried out in the author's laboratory are also briefly explained

  1. Computational Fluid Dynamics and Building Energy Performance Simulation

    DEFF Research Database (Denmark)

    Nielsen, Peter Vilhelm; Tryggvason, T.

    1998-01-01

    An interconnection between a building energy performance simulation program and a Computational Fluid Dynamics program (CFD) for room air distribution will be introduced for improvement of the predictions of both the energy consumption and the indoor environment. The building energy performance...... simulation program requires a detailed description of the energy flow in the air movement which can be obtained by a CFD program. The paper describes an energy consumption calculation in a large building, where the building energy simulation program is modified by CFD predictions of the flow between three...... zones connected by open areas with pressure and buoyancy driven air flow. The two programs are interconnected in an iterative procedure. The paper shows also an evaluation of the air quality in the main area of the buildings based on CFD predictions. It is shown that an interconnection between a CFD...

  2. Simulation of Tailrace Hydrodynamics Using Computational Fluid Dynamics Models

    Energy Technology Data Exchange (ETDEWEB)

    Cook, Christopher B.; Richmond, Marshall C.

    2001-05-01

    This report investigates the feasibility of using computational fluid dynamics (CFD) tools to investigate hydrodynamic flow fields surrounding the tailrace zone below large hydraulic structures. Previous and ongoing studies using CFD tools to simulate gradually varied flow with multiple constituents and forebay/intake hydrodynamics have shown that CFD tools can provide valuable information for hydraulic and biological evaluation of fish passage near hydraulic structures. These studies however are incapable of simulating the rapidly varying flow fields that involving breakup of the free-surface, such as those through and below high flow outfalls and spillways. Although the use of CFD tools for these types of flow are still an active area of research, initial applications discussed in this report show that these tools are capable of simulating the primary features of these highly transient flow fields.

  3. Lightweight computational steering of very large scale molecular dynamics simulations

    International Nuclear Information System (INIS)

    Beazley, D.M.

    1996-01-01

    We present a computational steering approach for controlling, analyzing, and visualizing very large scale molecular dynamics simulations involving tens to hundreds of millions of atoms. Our approach relies on extensible scripting languages and an easy to use tool for building extensions and modules. The system is extremely easy to modify, works with existing C code, is memory efficient, and can be used from inexpensive workstations and networks. We demonstrate how we have used this system to manipulate data from production MD simulations involving as many as 104 million atoms running on the CM-5 and Cray T3D. We also show how this approach can be used to build systems that integrate common scripting languages (including Tcl/Tk, Perl, and Python), simulation code, user extensions, and commercial data analysis packages

  4. Computer simulations of liquid crystals: Defects, deformations and dynamics

    Science.gov (United States)

    Billeter, Jeffrey Lee

    1999-11-01

    Computer simulations play an increasingly important role in investigating fundamental issues in the physics of liquid crystals. Presented here are the results of three projects which utilize the unique power of simulations to probe questions which neither theory nor experiment can adequately answer. Throughout, we use the (generalized) Gay-Berne model, a widely-used phenomenological potential which captures the essential features of the anisotropic mesogen shapes and interactions. First, we used a Molecular Dynamics simulation with 65536 Gay-Berne particles to study the behaviors of topological defects in a quench from the isotropic to the nematic phase. Twist disclination loops were the dominant defects, and we saw evidence for dynamical scaling. We observed the loops separating, combining and collapsing, and we also observed numerous non-singular type-1 lines which appeared to be intimately involved with many of the loop processes. Second, we used a Molecular Dynamics simulation of a sphere embedded in a system of 2048 Gay-Berne particles to study the effects of radial anchoring of the molecules at the sphere's surface. A saturn ring defect configuration was observed, and the ring caused a driven sphere (modelling the falling ball experiment) to experience an increased resistance as it moved through the nematic. Deviations from a linear relationship between the driving force and the terminal speed are attributed to distortions of the saturn ring which we observed. The existence of the saturn ring confirms theoretical predictions for small spheres. Finally, we constructed a model for wedge-shaped molecules and used a linear response approach in a Monte Carlo simulation to investigate the flexoelectric behavior of a system of 256 such wedges. Novel potential models as well as novel analytical and visualization techniques were developed for these projects. Once again, the emphasis throughout was to investigate questions which simulations alone can adequately answer.

  5. MOLECULAR DYNAMICS COMPUTER SIMULATIONS OF MULTIDRUG RND EFFLUX PUMPS

    Directory of Open Access Journals (Sweden)

    Paolo Ruggerone

    2013-02-01

    Full Text Available Over-expression of multidrug efflux pumps of the Resistance Nodulation Division (RND protein super family counts among the main causes for microbial resistance against pharmaceuticals. Understanding the molecular basis of this process is one of the major challenges of modern biomedical research, involving a broad range of experimental and computational techniques. Here we review the current state of RND transporter investigation employing molecular dynamics simulations providing conformational samples of transporter components to obtain insights into the functional mechanism underlying efflux pump-mediated antibiotics resistance in Escherichia coli and Pseudomonas aeruginosa.

  6. Molecular Dynamics Computer Simulations of Multidrug RND Efflux Pumps

    Directory of Open Access Journals (Sweden)

    Paolo Ruggerone

    2013-02-01

    Full Text Available Over-expression of multidrug efflux pumps of the Resistance Nodulation Division (RND protein super family counts among the main causes for microbial resistance against pharmaceuticals. Understanding the molecular basis of this process is one of the major challenges of modern biomedical research, involving a broad range of experimental and computational techniques. Here we review the current state of RND transporter investigation employing molecular dynamics simulations providing conformational samples of transporter components to obtain insights into the functional mechanism underlying efflux pump-mediated antibiotics resistance in Escherichia coli and Pseudomonas aeruginosa.

  7. High performance computer code for molecular dynamics simulations

    International Nuclear Information System (INIS)

    Levay, I.; Toekesi, K.

    2007-01-01

    Complete text of publication follows. Molecular Dynamics (MD) simulation is a widely used technique for modeling complicated physical phenomena. Since 2005 we are developing a MD simulations code for PC computers. The computer code is written in C++ object oriented programming language. The aim of our work is twofold: a) to develop a fast computer code for the study of random walk of guest atoms in Be crystal, b) 3 dimensional (3D) visualization of the particles motion. In this case we mimic the motion of the guest atoms in the crystal (diffusion-type motion), and the motion of atoms in the crystallattice (crystal deformation). Nowadays, it is common to use Graphics Devices in intensive computational problems. There are several ways to use this extreme processing performance, but never before was so easy to programming these devices as now. The CUDA (Compute Unified Device) Architecture introduced by nVidia Corporation in 2007 is a very useful for every processor hungry application. A Unified-architecture GPU include 96-128, or more stream processors, so the raw calculation performance is 576(!) GFLOPS. It is ten times faster, than the fastest dual Core CPU [Fig.1]. Our improved MD simulation software uses this new technology, which speed up our software and the code run 10 times faster in the critical calculation code segment. Although the GPU is a very powerful tool, it has a strongly paralleled structure. It means, that we have to create an algorithm, which works on several processors without deadlock. Our code currently uses 256 threads, shared and constant on-chip memory, instead of global memory, which is 100 times slower than others. It is possible to implement the total algorithm on GPU, therefore we do not need to download and upload the data in every iteration. On behalf of maximal throughput, every thread run with the same instructions

  8. Computational Fluid Dynamics (CFD) simulations of a Heisenberg Vortex Tube

    Science.gov (United States)

    Bunge, Carl; Sitaraman, Hariswaran; Leachman, Jake

    2017-11-01

    A 3D Computational Fluid Dynamics (CFD) simulation of a Heisenberg Vortex Tube (HVT) is performed to estimate cooling potential with cryogenic hydrogen. The main mechanism driving operation of the vortex tube is the use of fluid power for enthalpy streaming in a highly turbulent swirl in a dual-outlet tube. This enthalpy streaming creates a temperature separation between the outer and inner regions of the flow. Use of a catalyst on the peripheral wall of the centrifuge enables endothermic conversion of para-ortho hydrogen to aid primary cooling. A κ- ɛ turbulence model is used with a cryogenic, non-ideal equation of state, and para-orthohydrogen species evolution. The simulations are validated with experiments and strategies for parametric optimization of this device are presented.

  9. A hybrid computer simulation of reactor spatial dynamics

    International Nuclear Information System (INIS)

    Hinds, H.W.

    1977-08-01

    The partial differential equations describing the one-speed spatial dynamics of thermal neutron reactors were converted to a set of ordinary differential equations, using finite-difference approximations for the spatial derivatives. The variables were then normalized to a steady-state reference condition in a novel manner, to yield an equation set particularly suitable for implementation on a hybrid computer. One Applied Dynamics AD/FIVE analog-computer console is capable of solving, all in parallel, up to 30 simultaneous differential equations. This corresponds roughly to eight reactor nodes, each with two active delayed-neutron groups. To improve accuracy, an increase in the number of nodes is usually required. Using the Hsu-Howe multiplexing technique, an 8-node, one-dimensional module was switched back and forth between the left and right halves of the reactor, to simulate a 16-node model, also in one dimension. These two versions (8 or 16 nodes) of the model were tested on benchmark problems of the loss-of-coolant type, which were also solved using the digital code FORSIM, with two energy groups and 26 nodes. Good agreement was obtained between the two solution techniques. (author)

  10. Simulating Smoke Filling in Big Halls by Computational Fluid Dynamics

    Directory of Open Access Journals (Sweden)

    W. K. Chow

    2011-01-01

    Full Text Available Many tall halls of big space volume were built and, to be built in many construction projects in the Far East, particularly Mainland China, Hong Kong, and Taiwan. Smoke is identified to be the key hazard to handle. Consequently, smoke exhaust systems are specified in the fire code in those areas. An update on applying Computational Fluid Dynamics (CFD in smoke exhaust design will be presented in this paper. Key points to note in CFD simulations on smoke filling due to a fire in a big hall will be discussed. Mathematical aspects concerning of discretization of partial differential equations and algorithms for solving the velocity-pressure linked equations are briefly outlined. Results predicted by CFD with different free boundary conditions are compared with those on room fire tests. Standards on grid size, relaxation factors, convergence criteria, and false diffusion should be set up for numerical experiments with CFD.

  11. In Silico Dynamics: computer simulation in a Virtual Embryo ...

    Science.gov (United States)

    Abstract: Utilizing cell biological information to predict higher order biological processes is a significant challenge in predictive toxicology. This is especially true for highly dynamical systems such as the embryo where morphogenesis, growth and differentiation require precisely orchestrated interactions between diverse cell populations. In patterning the embryo, genetic signals setup spatial information that cells then translate into a coordinated biological response. This can be modeled as ‘biowiring diagrams’ representing genetic signals and responses. Because the hallmark of multicellular organization resides in the ability of cells to interact with one another via well-conserved signaling pathways, multiscale computational (in silico) models that enable these interactions provide a platform to translate cellular-molecular lesions perturbations into higher order predictions. Just as ‘the Cell’ is the fundamental unit of biology so too should it be the computational unit (‘Agent’) for modeling embryogenesis. As such, we constructed multicellular agent-based models (ABM) with ‘CompuCell3D’ (www.compucell3d.org) to simulate kinematics of complex cell signaling networks and enable critical tissue events for use in predictive toxicology. Seeding the ABMs with HTS/HCS data from ToxCast demonstrated the potential to predict, quantitatively, the higher order impacts of chemical disruption at the cellular or biochemical level. This is demonstrate

  12. Computational fluid dynamics simulations and validations of results

    CSIR Research Space (South Africa)

    Sitek, MA

    2013-09-01

    Full Text Available Wind flow influence on a high-rise building is analyzed. The research covers full-scale tests, wind-tunnel experiments and numerical simulations. In the present paper computational model used in simulations is described and the results, which were...

  13. Introducing Computational Fluid Dynamics Simulation into Olfactory Display

    Science.gov (United States)

    Ishida, Hiroshi; Yoshida, Hitoshi; Nakamoto, Takamichi

    An olfactory display is a device that delivers various odors to the user's nose. It can be used to add special effects to movies and games by releasing odors relevant to the scenes shown on the screen. In order to provide high-presence olfactory stimuli to the users, the display must be able to generate realistic odors with appropriate concentrations in a timely manner together with visual and audio playbacks. In this paper, we propose to use computational fluid dynamics (CFD) simulations in conjunction with the olfactory display. Odor molecules released from their source are transported mainly by turbulent flow, and their behavior can be extremely complicated even in a simple indoor environment. In the proposed system, a CFD solver is employed to calculate the airflow field and the odor dispersal in the given environment. An odor blender is used to generate the odor with the concentration determined based on the calculated odor distribution. Experimental results on presenting odor stimuli synchronously with movie clips show the effectiveness of the proposed system.

  14. Molecular Dynamic Simulations of Nanostructured Ceramic Materials on Parallel Computers

    International Nuclear Information System (INIS)

    Vashishta, Priya; Kalia, Rajiv

    2005-01-01

    Large-scale molecular-dynamics (MD) simulations have been performed to gain insight into: (1) sintering, structure, and mechanical behavior of nanophase SiC and SiO2; (2) effects of dynamic charge transfers on the sintering of nanophase TiO2; (3) high-pressure structural transformation in bulk SiC and GaAs nanocrystals; (4) nanoindentation in Si3N4; and (5) lattice mismatched InAs/GaAs nanomesas. In addition, we have designed a multiscale simulation approach that seamlessly embeds MD and quantum-mechanical (QM) simulations in a continuum simulation. The above research activities have involved strong interactions with researchers at various universities, government laboratories, and industries. 33 papers have been published and 22 talks have been given based on the work described in this report

  15. Overview of Computational Fluid Dynamics (CFD) simulation of stirred vessel

    International Nuclear Information System (INIS)

    Mohd Rizal Mamat; Azraf Azman; Anwar Abdul Rahman; Noraishah Othman

    2010-01-01

    Stirred vessel is one of many widely used equipment in industrial process and chemical industry. The design of stirred vessel typically follows a certain standard chemical engineering practice that may also involve empirical data acquired from experiments. However the design may still take a different route which is computational engineering simulation and analysis. CFD has been identified as one of the possible tools for such purposes. CFD enables the flow fields variables such as velocity, temperature and pressure in the whole computational domain to be obtained and as such it presents an advantage over the experimental setup. (author)

  16. Computer simulation of population dynamics inside the urban environment

    Science.gov (United States)

    Andreev, A. S.; Inovenkov, I. N.; Echkina, E. Yu.; Nefedov, V. V.; Ponomarenko, L. S.; Tikhomirov, V. V.

    2017-12-01

    In this paper using a mathematical model of the so-called “space-dynamic” approach we investigate the problem of development and temporal dynamics of different urban population groups. For simplicity we consider an interaction of only two population groups inside a single urban area with axial symmetry. This problem can be described qualitatively by a system of two non-stationary nonlinear differential equations of the diffusion type with boundary conditions of the third type. The results of numerical simulations show that with a suitable choice of the diffusion coefficients and interaction functions between different population groups we can receive different scenarios of population dynamics: from complete displacement of one population group by another (originally more “aggressive”) to the “peaceful” situation of co-existence of them together.

  17. Application of a distributed network in computational fluid dynamic simulations

    Science.gov (United States)

    Deshpande, Manish; Feng, Jinzhang; Merkle, Charles L.; Deshpande, Ashish

    1994-01-01

    A general-purpose 3-D, incompressible Navier-Stokes algorithm is implemented on a network of concurrently operating workstations using parallel virtual machine (PVM) and compared with its performance on a CRAY Y-MP and on an Intel iPSC/860. The problem is relatively computationally intensive, and has a communication structure based primarily on nearest-neighbor communication, making it ideally suited to message passing. Such problems are frequently encountered in computational fluid dynamics (CDF), and their solution is increasingly in demand. The communication structure is explicitly coded in the implementation to fully exploit the regularity in message passing in order to produce a near-optimal solution. Results are presented for various grid sizes using up to eight processors.

  18. Micellar polymerization: Computer simulations by dissipative particle dynamics.

    Science.gov (United States)

    Shupanov, Ruslan; Chertovich, Alexander; Kos, Pavel

    2018-07-15

    Nowadays, micellar polymerization is widely used in different fields of industry and research, including modern living polymerization technique. However, this process has many variables and there is no comprehensive model to describe all features. This research presents simulation methodology which describes key properties of such reactions to take a guide through a variety of their modifications. Dissipative particle dynamics is used in addition to Monte Carlo scheme to simulate initiation, propagation, and termination events. Influence of initiation probability and different termination processes on final conversion and molecular-weight distribution are presented. We demonstrate that prolonged initiation leads to increasing in polymer average molecular weight, and surface termination events play major role in conversion limitation, in comparison with recombination. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

  19. Molecular dynamics computer simulations based on NMR data

    International Nuclear Information System (INIS)

    Vlieg, J. de.

    1989-01-01

    In the work described in this thesis atom-atom distance information obtained from two-dimensional cuclear magnetic resonance is combined with molecular dynamics simulaitons. The simulation is used to improve the accuracy of a structure model constructed on the basis of NMR data. During the MD refinement the crude NMR structure is simultaneously optimized with respect to the atomic interaction function and to the set of atom-atom distances or other NMR information. This means that insufficient experimental data is completed with theoretical knowledge and the combination will lead to more reliable structures than would be obtained from one technique alone. (author). 191 refs.; 17 figs.; 12 schemes; 22 tabs

  20. Formal Analysis of Dynamics Within Philosophy of Mind by Computer Simulation

    NARCIS (Netherlands)

    Bosse, T.; Schut, M.C.; Treur, J.

    2009-01-01

    Computer simulations can be useful tools to support philosophers in validating their theories, especially when these theories concern phenomena showing nontrivial dynamics. Such theories are usually informal, whilst for computer simulation a formally described model is needed. In this paper, a

  1. Dynamic simulation of hvdc transmission systems on digital computers

    Energy Technology Data Exchange (ETDEWEB)

    Hingorani, N G; Hay, J L; Crosbie, R E

    1966-05-01

    A digital computer technique is based on the fact that the operation of an hvdc converter consists of similar consecutive processes, each process having features which are common to all processes. Each bridge converter of an hvdc system is represented by a central process, and repetitive use of the latter simulates continuous converter operation. This technique may be employed to obtain the waveforms of transient or steady state voltages and currents anywhere in the dc system. To illustrate the method, an hvdc link is considered; the link which connects two independent ac systems conprises two converters with their control systems, and a dc transmission line. As an example, the transient behavior of the system is examined following changes in the current settings of the control system.

  2. Dynamic modelling of an adsorption storage tank using a hybrid approach combining computational fluid dynamics and process simulation

    Science.gov (United States)

    Mota, J.P.B.; Esteves, I.A.A.C.; Rostam-Abadi, M.

    2004-01-01

    A computational fluid dynamics (CFD) software package has been coupled with the dynamic process simulator of an adsorption storage tank for methane fuelled vehicles. The two solvers run as independent processes and handle non-overlapping portions of the computational domain. The codes exchange data on the boundary interface of the two domains to ensure continuity of the solution and of its gradient. A software interface was developed to dynamically suspend and activate each process as necessary, and be responsible for data exchange and process synchronization. This hybrid computational tool has been successfully employed to accurately simulate the discharge of a new tank design and evaluate its performance. The case study presented here shows that CFD and process simulation are highly complementary computational tools, and that there are clear benefits to be gained from a close integration of the two. ?? 2004 Elsevier Ltd. All rights reserved.

  3. In Silico Dynamics: computer simulation in a Virtual Embryo (SOT)

    Science.gov (United States)

    Abstract: Utilizing cell biological information to predict higher order biological processes is a significant challenge in predictive toxicology. This is especially true for highly dynamical systems such as the embryo where morphogenesis, growth and differentiation require preci...

  4. Estimation of numerical uncertainty in computational fluid dynamics simulations of a passively controlled wave energy converter

    DEFF Research Database (Denmark)

    Wang, Weizhi; Wu, Minghao; Palm, Johannes

    2018-01-01

    for almost linear incident waves. First, we show that the computational fluid dynamics simulations have acceptable agreement to experimental data. We then present a verification and validation study focusing on the solution verification covering spatial and temporal discretization, iterative and domain......The wave loads and the resulting motions of floating wave energy converters are traditionally computed using linear radiation–diffraction methods. Yet for certain cases such as survival conditions, phase control and wave energy converters operating in the resonance region, more complete...... dynamics simulations have largely been overlooked in the wave energy sector. In this article, we apply formal verification and validation techniques to computational fluid dynamics simulations of a passively controlled point absorber. The phase control causes the motion response to be highly nonlinear even...

  5. Computational Particle Dynamic Simulations on Multicore Processors (CPDMu) Final Report Phase I

    Energy Technology Data Exchange (ETDEWEB)

    Schmalz, Mark S

    2011-07-24

    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

  6. Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

    International Nuclear Information System (INIS)

    Kubo, Momoji; Ando, Minako; Sakahara, Satoshi; Jung, Changho; Seki, Kotaro; Kusagaya, Tomonori; Endou, Akira; Takami, Seiichi; Imamura, Akira; Miyamoto, Akira

    2004-01-01

    Recently, we have proposed a new concept called 'combinatorial computational chemistry' to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated

  7. A resource letter CSSMD-1: computer simulation studies by the method of molecular dynamics

    International Nuclear Information System (INIS)

    Goel, S.P.; Hockney, R.W.

    1974-01-01

    A comprehensive bibliography on computer simulation studies by the method of Molecular Dynamics is presented. The bibliography includes references to relevant literature published up to mid 1973, starting from the first paper of Alder and Wainwright, published in 1957. The procedure of the method of Molecular Dynamics, the main fields of study in which it has been used, its limitations and how these have been overcome in some cases are also discussed [pt

  8. Hybrid computer simulation of the dynamics of the Hoger Onderwijs Reactor

    International Nuclear Information System (INIS)

    Moers, J.C.; Vries, J.W. de.

    1976-01-01

    A distributed parameter model for the dynamics of the Hoger Onderwijs Reactor (HOR) at Delft is presented. The neutronic and the thermodynamic part of this model have been separately implemented on the AD4-IBM1800 Hybrid Computer of the Delft University of Technology Computation Centre. A continuous Space/Discrete Time solution method has been employed. Some test results of the simulation are included

  9. Petascale molecular dynamics simulation using the fast multipole method on K computer

    KAUST Repository

    Ohno, Yousuke; Yokota, Rio; Koyama, Hiroshi; Morimoto, Gentaro; Hasegawa, Aki; Masumoto, Gen; Okimoto, Noriaki; Hirano, Yoshinori; Ibeid, Huda; Narumi, Tetsu; Taiji, Makoto

    2014-01-01

    In this paper, we report all-atom simulations of molecular crowding - a result from the full node simulation on the "K computer", which is a 10-PFLOPS supercomputer in Japan. The capability of this machine enables us to perform simulation of crowded cellular environments, which are more realistic compared to conventional MD simulations where proteins are simulated in isolation. Living cells are "crowded" because macromolecules comprise ∼30% of their molecular weight. Recently, the effects of crowded cellular environments on protein stability have been revealed through in-cell NMR spectroscopy. To measure the performance of the "K computer", we performed all-atom classical molecular dynamics simulations of two systems: target proteins in a solvent, and target proteins in an environment of molecular crowders that mimic the conditions of a living cell. Using the full system, we achieved 4.4 PFLOPS during a 520 million-atom simulation with cutoff of 28 Å. Furthermore, we discuss the performance and scaling of fast multipole methods for molecular dynamics simulations on the "K computer", as well as comparisons with Ewald summation methods. © 2014 Elsevier B.V. All rights reserved.

  10. Petascale molecular dynamics simulation using the fast multipole method on K computer

    KAUST Repository

    Ohno, Yousuke

    2014-10-01

    In this paper, we report all-atom simulations of molecular crowding - a result from the full node simulation on the "K computer", which is a 10-PFLOPS supercomputer in Japan. The capability of this machine enables us to perform simulation of crowded cellular environments, which are more realistic compared to conventional MD simulations where proteins are simulated in isolation. Living cells are "crowded" because macromolecules comprise ∼30% of their molecular weight. Recently, the effects of crowded cellular environments on protein stability have been revealed through in-cell NMR spectroscopy. To measure the performance of the "K computer", we performed all-atom classical molecular dynamics simulations of two systems: target proteins in a solvent, and target proteins in an environment of molecular crowders that mimic the conditions of a living cell. Using the full system, we achieved 4.4 PFLOPS during a 520 million-atom simulation with cutoff of 28 Å. Furthermore, we discuss the performance and scaling of fast multipole methods for molecular dynamics simulations on the "K computer", as well as comparisons with Ewald summation methods. © 2014 Elsevier B.V. All rights reserved.

  11. Structure, dynamics, and function of the monooxygenase P450 BM-3: insights from computer simulations studies

    International Nuclear Information System (INIS)

    Roccatano, Danilo

    2015-01-01

    The monooxygenase P450 BM-3 is a NADPH-dependent fatty acid hydroxylase enzyme isolated from soil bacterium Bacillus megaterium. As a pivotal member of cytochrome P450 superfamily, it has been intensely studied for the comprehension of structure–dynamics–function relationships in this class of enzymes. In addition, due to its peculiar properties, it is also a promising enzyme for biochemical and biomedical applications. However, despite the efforts, the full understanding of the enzyme structure and dynamics is not yet achieved. Computational studies, particularly molecular dynamics (MD) simulations, have importantly contributed to this endeavor by providing new insights at an atomic level regarding the correlations between structure, dynamics, and function of the protein. This topical review summarizes computational studies based on MD simulations of the cytochrome P450 BM-3 and gives an outlook on future directions. (topical review)

  12. The computer simulation of 3d gas dynamics in a gas centrifuge

    Science.gov (United States)

    Borman, V. D.; Bogovalov, S. V.; Borisevich, V. D.; Tronin, I. V.; Tronin, V. N.

    2016-09-01

    We argue on the basis of the results of 2D analysis of the gas flow in gas centrifuges that a reliable calculation of the circulation of the gas and gas content in the gas centrifuge is possible only in frameworks of 3D numerical simulation of gas dynamics in the gas centrifuge (hereafter GC). The group from National research nuclear university, MEPhI, has created a computer code for 3D simulation of the gas flow in GC. The results of the computer simulations of the gas flows in GC are presented. A model Iguassu centrifuge is explored for the simulations. A nonaxisymmetric gas flow is produced due to interaction of the hypersonic rotating flow with the scoops for extraction of the product and waste flows from the GC. The scoops produce shock waves penetrating into a working camera of the GC and form spiral waves there.

  13. The computer simulation of 3d gas dynamics in a gas centrifuge

    International Nuclear Information System (INIS)

    Borman, V D; Bogovalov, S V; Borisevich, V D; Tronin, I V; Tronin, V N

    2016-01-01

    We argue on the basis of the results of 2D analysis of the gas flow in gas centrifuges that a reliable calculation of the circulation of the gas and gas content in the gas centrifuge is possible only in frameworks of 3D numerical simulation of gas dynamics in the gas centrifuge (hereafter GC). The group from National research nuclear university, MEPhI, has created a computer code for 3D simulation of the gas flow in GC. The results of the computer simulations of the gas flows in GC are presented. A model Iguassu centrifuge is explored for the simulations. A nonaxisymmetric gas flow is produced due to interaction of the hypersonic rotating flow with the scoops for extraction of the product and waste flows from the GC. The scoops produce shock waves penetrating into a working camera of the GC and form spiral waves there. (paper)

  14. Using computer simulations to probe the structure and dynamics of biopolymers

    International Nuclear Information System (INIS)

    Levy, R.M.; Hirata, F.; Kim, K.; Zhang, P.

    1987-01-01

    The use of computer simulations to study internal motions and thermodynamic properties is receiving increased attention. One important use of the method is to provide a more fundamental understanding of the molecular information contained in various kinds of experiments on these complex systems. In the first part of this paper the authors review recent work in their laboratory concerned with the use of computer simulations for the interpretation of experimental probes of molecular structure and dynamics of proteins and nucleic acids. The interplay between computer simulations and three experimental techniques is emphasized: (1) nuclear magnetic resonance relaxation spectroscopy, (2) refinement of macro-molecular x-ray structures, and (3) vibrational spectroscopy. The treatment of solvent effects in biopolymer simulations is a difficult problem. It is not possible to study systematically the effect of solvent conditions, e.g. added salt concentration, on biopolymer properties by means of simulations alone. In the last part of the paper the authors review a more analytical approach they developed to study polyelectrolyte properties of solvated biopolymers. The results are compared with computer simulations

  15. Structure and dynamics of amorphous polymers: computer simulations compared to experiment and theory

    International Nuclear Information System (INIS)

    Paul, Wolfgang; Smith, Grant D

    2004-01-01

    This contribution considers recent developments in the computer modelling of amorphous polymeric materials. Progress in our capabilities to build models for the computer simulation of polymers from the detailed atomistic scale up to coarse-grained mesoscopic models, together with the ever-improving performance of computers, have led to important insights from computer simulations into the structural and dynamic properties of amorphous polymers. Structurally, chain connectivity introduces a range of length scales from that of the chemical bond to the radius of gyration of the polymer chain covering 2-4 orders of magnitude. Dynamically, this range of length scales translates into an even larger range of time scales observable in relaxation processes in amorphous polymers ranging from about 10 -13 to 10 -3 s or even to 10 3 s when glass dynamics is concerned. There is currently no single simulation technique that is able to describe all these length and time scales efficiently. On large length and time scales basic topology and entropy become the governing properties and this fact can be exploited using computer simulations of coarse-grained polymer models to study universal aspects of the structure and dynamics of amorphous polymers. On the largest length and time scales chain connectivity is the dominating factor leading to the strong increase in longest relaxation times described within the reptation theory of polymer melt dynamics. Recently, many of the universal aspects of this behaviour have been further elucidated by computer simulations of coarse-grained polymer models. On short length scales the detailed chemistry and energetics of the polymer are important, and one has to be able to capture them correctly using chemically realistic modelling of specific polymers, even when the aim is to extract generic physical behaviour exhibited by the specific chemistry. Detailed studies of chemically realistic models highlight the central importance of torsional dynamics

  16. Computational model to simulate the interplay effect in dynamic IMRT delivery

    International Nuclear Information System (INIS)

    Yoganathan, S A; Maria Das, K J; Kumar, Shaleen

    2014-01-01

    The purpose of this study was to develop and experimentally verify a patient specific model for simulating the interplay effect in a DMLC based IMRT delivery. A computational model was developed using MATLAB program to incorporate the interplay effect in a 2D beams eye view fluence of dynamic IMRT fields. To simulate interplay effect, the model requires two inputs: IMRT field (DMLC file with dose rate and MU) and the patient specific respiratory motion. The interplay between the DMLC leaf motion and target was simulated for three lung patients. The target trajectory data was acquired using RPM system during the treatment simulation. The model was verified experimentally for the same patients using Imatrix 2D array device placed over QUASAR motion platform in CL2100 linac. The simulated fluences and measured fluences were compared with the TPS generated static fluence (no motion) using an in-house developed gamma evaluation program (2%/2mm). The simulated results were well within agreement with the measured. Comparison of the simulated and measured fluences with the TPS static fluence resulted 55.3% and 58.5% pixels passed the gamma criteria. A patient specific model was developed and validated for simulating the interplay effect in the dynamic IMRT delivery. This model can be clinically used to quantify the dosimetric uncertainty due to the interplay effect prior to the treatment delivery.

  17. Post-processing computational fluid dynamic simulations of gas turbine combustor

    International Nuclear Information System (INIS)

    Sturgess, G.J.; Inko-Tariah, W.P.C.; James, R.H.

    1986-01-01

    The flowfield in combustors for gas turbine engines is extremely complex. Numerical simulation of such flowfields using computational fluid dynamics techniques has much to offer the design and development engineer. It is a difficult task, but it is one which is now being attempted routinely in the industry. The results of such simulations yield enormous amounts of information from which the responsible engineer has to synthesize a comprehensive understanding of the complete flowfield and the processes contained therein. The complex picture so constructed must be distilled down to the essential information upon which rational development decisions can be made. The only way this can be accomplished successfully is by extensive post-processing of the calculation. Post processing of a simulation relies heavily on computer graphics, and requires the enhancement provided by color. The application of one such post-processor is presented, and the strengths and weaknesses of various display techniques are illustrated

  18. A simple interface to computational fluid dynamics programs for building environment simulations

    Energy Technology Data Exchange (ETDEWEB)

    Broderick, III, C R; Chen, Q [Massachusetts Institute of Technology, Cambridge, MA (United States)

    2000-07-01

    It is becoming a popular practice for architects and HVAC engineers to simulate airflow in and around buildings by computational fluid dynamics (CFD) methods in order to predict indoor and outdoor environment. However, many CFD programs are crippled by a historically poor and inefficient user interface system, particularly for users with little training in numerical simulation. This investigation endeavors to create a simplified CFD interface (SCI) that allows architects and buildings engineers to use CFD without excessive training. The SCI can be easily integrated into new CFD programs. (author)

  19. Reference Computational Meshing Strategy for Computational Fluid Dynamics Simulation of Departure from Nucleate BoilingReference Computational Meshing Strategy for Computational Fluid Dynamics Simulation of Departure from Nucleate Boiling

    Energy Technology Data Exchange (ETDEWEB)

    Pointer, William David [ORNL

    2017-08-01

    The objective of this effort is to establish a strategy and process for generation of suitable computational mesh for computational fluid dynamics simulations of departure from nucleate boiling in a 5 by 5 fuel rod assembly held in place by PWR mixing vane spacer grids. This mesh generation process will support ongoing efforts to develop, demonstrate and validate advanced multi-phase computational fluid dynamics methods that enable more robust identification of dryout conditions and DNB occurrence.Building upon prior efforts and experience, multiple computational meshes were developed using the native mesh generation capabilities of the commercial CFD code STAR-CCM+. These meshes were used to simulate two test cases from the Westinghouse 5 by 5 rod bundle facility. The sensitivity of predicted quantities of interest to the mesh resolution was then established using two evaluation methods, the Grid Convergence Index method and the Least Squares method. This evaluation suggests that the Least Squares method can reliably establish the uncertainty associated with local parameters such as vector velocity components at a point in the domain or surface averaged quantities such as outlet velocity magnitude. However, neither method is suitable for characterization of uncertainty in global extrema such as peak fuel surface temperature, primarily because such parameters are not necessarily associated with a fixed point in space. This shortcoming is significant because the current generation algorithm for identification of DNB event conditions relies on identification of such global extrema. Ongoing efforts to identify DNB based on local surface conditions will address this challenge

  20. A review on computational fluid dynamic simulation techniques for Darrieus vertical axis wind turbines

    International Nuclear Information System (INIS)

    Ghasemian, Masoud; Ashrafi, Z. Najafian; Sedaghat, Ahmad

    2017-01-01

    Highlights: • A review on CFD simulation technique for Darrieus wind turbines is provided. • Recommendations and guidelines toward reliable and accurate simulations are presented. • Different progresses in CFD simulation of Darrieus wind turbines are addressed. - Abstract: The global warming threats, the presence of policies on support of renewable energies, and the desire for clean smart cities are the major drives for most recent researches on developing small wind turbines in urban environments. VAWTs (vertical axis wind turbines) are most appealing for energy harvesting in the urban environment. This is attributed due to structural simplicity, wind direction independency, no yaw mechanism required, withstand high turbulence winds, cost effectiveness, easier maintenance, and lower noise emission of VAWTs. This paper reviews recent published works on CFD (computational fluid dynamic) simulations of Darrieus VAWTs. Recommendations and guidelines are presented for turbulence modeling, spatial and temporal discretization, numerical schemes and algorithms, and computational domain size. The operating and geometrical parameters such as tip speed ratio, wind speed, solidity, blade number and blade shapes are fully investigated. The purpose is to address different progresses in simulations areas such as blade profile modification and optimization, wind turbine performance augmentation using guide vanes, wind turbine wake interaction in wind farms, wind turbine aerodynamic noise reduction, dynamic stall control, self-starting characteristics, and effects of unsteady and skewed wind conditions.

  1. Investigation of entrance length in circular and noncircular conduits by computational fluid dynamics simulation

    Directory of Open Access Journals (Sweden)

    Pimpun Tongpun

    2014-08-01

    Full Text Available This study estimated entrance length of circular and noncircular conduits, including circle, triangle, square and hexagon cross-sectional conduit, by using computational fluid dynamics (CFD. For simulation condition, the length of noncircular conduit was 10 m and the hydraulic diameter was 0.2 m. The laminar flow with Reynolds number of 500 and turbulent flow with Reynolds number of 50,000 were applied to investigate water flow in conduits. The governing equations were solved iteratively by using ANSYS FLUENT 14.0. For turbulent flow simulation, standard k-epsilon and RNG k-epsilon model were employed to simulate turbulence. The preliminary results were validated by comparison with theoretical data. At first, grid independency was evaluated to optimize the model. Norm* was employed to investigate the entrance length, which is related to velocity. The simulated results revealed that the entrance length for laminar flow was longer than turbulent flow.

  2. Atomic-level computer simulation

    International Nuclear Information System (INIS)

    Adams, J.B.; Rockett, Angus; Kieffer, John; Xu Wei; Nomura, Miki; Kilian, K.A.; Richards, D.F.; Ramprasad, R.

    1994-01-01

    This paper provides a broad overview of the methods of atomic-level computer simulation. It discusses methods of modelling atomic bonding, and computer simulation methods such as energy minimization, molecular dynamics, Monte Carlo, and lattice Monte Carlo. ((orig.))

  3. Computational fluid dynamics simulation of indoor climate in low energy buildings: Computational set up

    Directory of Open Access Journals (Sweden)

    Risberg Daniel

    2017-01-01

    Full Text Available In this paper CFD was used for simulation of the indoor climate in a part of a low energy building. The focus of the work was on investigating the computational set up, such as grid size and boundary conditions in order to solve the indoor climate problems in an accurate way. Future work is to model a complete building, with reasonable calculation time and accuracy. A limited number of grid elements and knowledge of boundary settings are therefore essential. An accurate grid edge size of around 0.1 m was enough to predict the climate according to a grid independency study. Different turbulence models were compared with only small differences in the indoor air velocities and temperatures. The models show that radiation between building surfaces has a large impact on the temperature field inside the building, with the largest differences at the floor level. Simplifying the simulations by modelling the radiator as a surface in the outer wall of the room is appropriate for the calculations. The overall indoor climate is finally compared between three different cases for the outdoor air temperature. The results show a good indoor climate for a low energy building all around the year.

  4. OpenDx programs for visualization of computational fluid dynamics (CFD) simulations

    International Nuclear Information System (INIS)

    Silva, Marcelo Mariano da

    2008-01-01

    The search for high performance and low cost hardware and software solutions always guides the developments performed at the IEN parallel computing laboratory. In this context, this dissertation about the building of programs for visualization of computational fluid dynamics (CFD) simulations using the open source software OpenDx was written. The programs developed are useful to produce videos and images in two or three dimensions. They are interactive, easily to use and were designed to serve fluid dynamics researchers. A detailed description about how this programs were developed and the complete instructions of how to use them was done. The use of OpenDx as development tool is also introduced. There are examples that help the reader to understand how programs can be useful for many applications. (author)

  5. A Computation Fluid Dynamic Model for Gas Lift Process Simulation in a Vertical Oil Well

    Directory of Open Access Journals (Sweden)

    Kadivar Arash

    2017-03-01

    Full Text Available Continuous gas-lift in a typical oil well was simulated using computational fluid dynamic (CFD technique. A multi fluid model based on the momentum transfer between liquid and gas bubbles was employed to simulate two-phase flow in a vertical pipe. The accuracy of the model was investigated through comparison of numerical predictions with experimental data. The model then was used to study the dynamic behaviour of the two-phase flow around injection point in details. The predictions by the model were compared with other empirical correlations, as well. To obtain an optimum condition of gas-lift, the influence of the effective parameters including the quantity of injected gas, tubing diameter and bubble size distribution were investigated. The results revealed that increasing tubing diameter, the injected gas rate and decreasing bubble diameter improve gas-lift performance.

  6. Computational Fluid Dynamics simulation of hydrothermal liquefaction of microalgae in a continuous plug-flow reactor.

    Science.gov (United States)

    Ranganathan, Panneerselvam; Savithri, Sivaraman

    2018-06-01

    Computational Fluid Dynamics (CFD) technique is used in this work to simulate the hydrothermal liquefaction of Nannochloropsis sp. microalgae in a lab-scale continuous plug-flow reactor to understand the fluid dynamics, heat transfer, and reaction kinetics in a HTL reactor under hydrothermal condition. The temperature profile in the reactor and the yield of HTL products from the present simulation are obtained and they are validated with the experimental data available in the literature. Furthermore, the parametric study is carried out to study the effect of slurry flow rate, reactor temperature, and external heat transfer coefficient on the yield of products. Though the model predictions are satisfactory in comparison with the experimental results, it still needs to be improved for better prediction of the product yields. This improved model will be considered as a baseline for design and scale-up of large-scale HTL reactor. Copyright © 2018 Elsevier Ltd. All rights reserved.

  7. Computational fluid dynamics simulation for chemical looping combustion of coal in a dual circulation fluidized bed

    International Nuclear Information System (INIS)

    Su, Mingze; Zhao, Haibo; Ma, Jinchen

    2015-01-01

    Highlights: • CFD simulation of a 5 kW_t_h CLC reactor of coal was conducted. • Gas leakage, flow pattern and combustion efficiency of the reactor was analyzed. • Optimal condition was achieved based on operation characteristics understanding. - Abstract: A dual circulation fluidized bed system is widely accepted for chemical looping combustion (CLC) for enriching CO_2 from the utilization of fossil fuels. Due to the limitations of the measurement, the details of multiphase reactive flows in the interconnected fluidized bed reactors are difficult to obtain. Computational Fluid Dynamics (CFD) simulation provides a promising method to understand the hydrodynamics, chemical reaction, and heat and mass transfers in CLC reactors, which are very important for the rational design, optimal operation, and scaling-up of the CLC system. In this work, a 5 kW_t_h coal-fired CLC dual circulation fluidized bed system, which was developed by our research group, was first simulated for understanding gas leakage, flow pattern and combustion efficiency. The simulation results achieved good agreement with the experimental measurements, which validates the simulation model. Subsequently, to improve the combustion efficiency, a new operation condition was simulated by increasing the reactor temperature and decreasing the coal feeding. An improvement in the combustion efficiency was attained, and the simulation results for the new operation condition were also validated by the experimental measurements in the same CLC combustor. All of the above processes demonstrated the validity and usefulness of the simulation results to improve the CLC reactor operation.

  8. Computational Fluid Dynamics Simulation of Combustion Instability in Solid Rocket Motor : Implementation of Pressure Coupled Response Function

    OpenAIRE

    S. Saha; D. Chakraborty

    2016-01-01

    Combustion instability in solid propellant rocket motor is numerically simulated by implementing propellant response function with quasi steady homogeneous one dimensional formulation. The convolution integral of propellant response with pressure history is implemented through a user defined function in commercial computational fluid dynamics software. The methodology is validated against literature reported motor test and other simulation results. Computed amplitude of pressure fluctuations ...

  9. Single-particle and collective dynamics of methanol confined in carbon nanotubes: a computer simulation study

    International Nuclear Information System (INIS)

    Garberoglio, Giovanni

    2010-01-01

    We present the results of computer simulations of methanol confined in carbon nanotubes. Different levels of confinement were identified as a function of the nanotube radius and characterized using a pair-distribution function adapted to the cylindrical geometry of these systems. Dynamical properties of methanol were also analysed as a function of the nanotube size, both at the level of single-particle and collective properties. We found that confinement in narrow carbon nanotubes strongly affects the dynamical properties of methanol with respect to the bulk phase, due to the strong interaction with the carbon nanotube. In the other cases, confined methanol shows properties quite similar to those of the bulk phase. These phenomena are related to the peculiar hydrogen bonded network of methanol and are compared to the behaviour of water confined in similar conditions. The effect of nanotube flexibility on the dynamical properties of confined methanol is also discussed.

  10. Numerical methodologies for investigation of moderate-velocity flow using a hybrid computational fluid dynamics - molecular dynamics simulation approach

    International Nuclear Information System (INIS)

    Ko, Soon Heum; Kim, Na Yong; Nikitopoulos, Dimitris E.; Moldovan, Dorel; Jha, Shantenu

    2014-01-01

    Numerical approaches are presented to minimize the statistical errors inherently present due to finite sampling and the presence of thermal fluctuations in the molecular region of a hybrid computational fluid dynamics (CFD) - molecular dynamics (MD) flow solution. Near the fluid-solid interface the hybrid CFD-MD simulation approach provides a more accurate solution, especially in the presence of significant molecular-level phenomena, than the traditional continuum-based simulation techniques. It also involves less computational cost than the pure particle-based MD. Despite these advantages the hybrid CFD-MD methodology has been applied mostly in flow studies at high velocities, mainly because of the higher statistical errors associated with low velocities. As an alternative to the costly increase of the size of the MD region to decrease statistical errors, we investigate a few numerical approaches that reduce sampling noise of the solution at moderate-velocities. These methods are based on sampling of multiple simulation replicas and linear regression of multiple spatial/temporal samples. We discuss the advantages and disadvantages of each technique in the perspective of solution accuracy and computational cost.

  11. Phantom-based experimental validation of computational fluid dynamics simulations on cerebral aneurysms

    Energy Technology Data Exchange (ETDEWEB)

    Sun Qi; Groth, Alexandra; Bertram, Matthias; Waechter, Irina; Bruijns, Tom; Hermans, Roel; Aach, Til [Philips Research Europe, Weisshausstrasse 2, 52066 Aachen (Germany) and Institute of Imaging and Computer Vision, RWTH Aachen University, Sommerfeldstrasse 24, 52074 Aachen (Germany); Philips Research Europe, Weisshausstrasse 2, 52066 Aachen (Germany); Philips Healthcare, X-Ray Pre-Development, Veenpluis 4-6, 5684PC Best (Netherlands); Institute of Imaging and Computer Vision, RWTH Aachen University, Sommerfeldstrasse 24, 52074 Aachen (Germany)

    2010-09-15

    Purpose: Recently, image-based computational fluid dynamics (CFD) simulation has been applied to investigate the hemodynamics inside human cerebral aneurysms. The knowledge of the computed three-dimensional flow fields is used for clinical risk assessment and treatment decision making. However, the reliability of the application specific CFD results has not been thoroughly validated yet. Methods: In this work, by exploiting a phantom aneurysm model, the authors therefore aim to prove the reliability of the CFD results obtained from simulations with sufficiently accurate input boundary conditions. To confirm the correlation between the CFD results and the reality, virtual angiograms are generated by the simulation pipeline and are quantitatively compared to the experimentally acquired angiograms. In addition, a parametric study has been carried out to systematically investigate the influence of the input parameters associated with the current measuring techniques on the flow patterns. Results: Qualitative and quantitative evaluations demonstrate good agreement between the simulated and the real flow dynamics. Discrepancies of less than 15% are found for the relative root mean square errors of time intensity curve comparisons from each selected characteristic position. The investigated input parameters show different influences on the simulation results, indicating the desired accuracy in the measurements. Conclusions: This study provides a comprehensive validation method of CFD simulation for reproducing the real flow field in the cerebral aneurysm phantom under well controlled conditions. The reliability of the CFD is well confirmed. Through the parametric study, it is possible to assess the degree of validity of the associated CFD model based on the parameter values and their estimated accuracy range.

  12. Phantom-based experimental validation of computational fluid dynamics simulations on cerebral aneurysms

    International Nuclear Information System (INIS)

    Sun Qi; Groth, Alexandra; Bertram, Matthias; Waechter, Irina; Bruijns, Tom; Hermans, Roel; Aach, Til

    2010-01-01

    Purpose: Recently, image-based computational fluid dynamics (CFD) simulation has been applied to investigate the hemodynamics inside human cerebral aneurysms. The knowledge of the computed three-dimensional flow fields is used for clinical risk assessment and treatment decision making. However, the reliability of the application specific CFD results has not been thoroughly validated yet. Methods: In this work, by exploiting a phantom aneurysm model, the authors therefore aim to prove the reliability of the CFD results obtained from simulations with sufficiently accurate input boundary conditions. To confirm the correlation between the CFD results and the reality, virtual angiograms are generated by the simulation pipeline and are quantitatively compared to the experimentally acquired angiograms. In addition, a parametric study has been carried out to systematically investigate the influence of the input parameters associated with the current measuring techniques on the flow patterns. Results: Qualitative and quantitative evaluations demonstrate good agreement between the simulated and the real flow dynamics. Discrepancies of less than 15% are found for the relative root mean square errors of time intensity curve comparisons from each selected characteristic position. The investigated input parameters show different influences on the simulation results, indicating the desired accuracy in the measurements. Conclusions: This study provides a comprehensive validation method of CFD simulation for reproducing the real flow field in the cerebral aneurysm phantom under well controlled conditions. The reliability of the CFD is well confirmed. Through the parametric study, it is possible to assess the degree of validity of the associated CFD model based on the parameter values and their estimated accuracy range.

  13. Simulation of windblown dust transport from a mine tailings impoundment using a computational fluid dynamics model

    Science.gov (United States)

    Stovern, Michael; Felix, Omar; Csavina, Janae; Rine, Kyle P.; Russell, MacKenzie R.; Jones, Robert M.; King, Matt; Betterton, Eric A.; Sáez, A. Eduardo

    2014-01-01

    Mining operations are potential sources of airborne particulate metal and metalloid contaminants through both direct smelter emissions and wind erosion of mine tailings. The warmer, drier conditions predicted for the Southwestern US by climate models may make contaminated atmospheric dust and aerosols increasingly important, due to potential deleterious effects on human health and ecology. Dust emissions and dispersion of dust and aerosol from the Iron King Mine tailings in Dewey-Humboldt, Arizona, a Superfund site, are currently being investigated through in situ field measurements and computational fluid dynamics modeling. These tailings are heavily contaminated with lead and arsenic. Using a computational fluid dynamics model, we model dust transport from the mine tailings to the surrounding region. The model includes gaseous plume dispersion to simulate the transport of the fine aerosols, while individual particle transport is used to track the trajectories of larger particles and to monitor their deposition locations. In order to improve the accuracy of the dust transport simulations, both regional topographical features and local weather patterns have been incorporated into the model simulations. Results show that local topography and wind velocity profiles are the major factors that control deposition. PMID:25621085

  14. Simulation of windblown dust transport from a mine tailings impoundment using a computational fluid dynamics model.

    Science.gov (United States)

    Stovern, Michael; Felix, Omar; Csavina, Janae; Rine, Kyle P; Russell, MacKenzie R; Jones, Robert M; King, Matt; Betterton, Eric A; Sáez, A Eduardo

    2014-09-01

    Mining operations are potential sources of airborne particulate metal and metalloid contaminants through both direct smelter emissions and wind erosion of mine tailings. The warmer, drier conditions predicted for the Southwestern US by climate models may make contaminated atmospheric dust and aerosols increasingly important, due to potential deleterious effects on human health and ecology. Dust emissions and dispersion of dust and aerosol from the Iron King Mine tailings in Dewey-Humboldt, Arizona, a Superfund site, are currently being investigated through in situ field measurements and computational fluid dynamics modeling. These tailings are heavily contaminated with lead and arsenic. Using a computational fluid dynamics model, we model dust transport from the mine tailings to the surrounding region. The model includes gaseous plume dispersion to simulate the transport of the fine aerosols, while individual particle transport is used to track the trajectories of larger particles and to monitor their deposition locations. In order to improve the accuracy of the dust transport simulations, both regional topographical features and local weather patterns have been incorporated into the model simulations. Results show that local topography and wind velocity profiles are the major factors that control deposition.

  15. Aerosol transport simulations in indoor and outdoor environments using computational fluid dynamics (CFD)

    Science.gov (United States)

    Landazuri, Andrea C.

    This dissertation focuses on aerosol transport modeling in occupational environments and mining sites in Arizona using computational fluid dynamics (CFD). The impacts of human exposure in both environments are explored with the emphasis on turbulence, wind speed, wind direction and particle sizes. Final emissions simulations involved the digitalization process of available elevation contour plots of one of the mining sites to account for realistic topographical features. The digital elevation map (DEM) of one of the sites was imported to COMSOL MULTIPHYSICSRTM for subsequent turbulence and particle simulations. Simulation results that include realistic topography show considerable deviations of wind direction. Inter-element correlation results using metal and metalloid size resolved concentration data using a Micro-Orifice Uniform Deposit Impactor (MOUDI) under given wind speeds and directions provided guidance on groups of metals that coexist throughout mining activities. Groups between Fe-Mg, Cr-Fe, Al-Sc, Sc-Fe, and Mg-Al are strongly correlated for unrestricted wind directions and speeds, suggesting that the source may be of soil origin (e.g. ore and tailings); also, groups of elements where Cu is present, in the coarse fraction range, may come from mechanical action mining activities and saltation phenomenon. Besides, MOUDI data under low wind speeds (Computational Fluid Dynamics can be used as a source apportionment tool to identify areas that have an effect over specific sampling points and susceptible regions under certain meteorological conditions, and these conclusions can be supported with inter-element correlation matrices and lead isotope analysis, especially since there is limited access to the mining sites. Additional results concluded that grid adaption is a powerful tool that allows to refine specific regions that require lots of detail and therefore better resolve flow detail, provides higher number of locations with monotonic convergence than the

  16. Final Project Report: Data Locality Enhancement of Dynamic Simulations for Exascale Computing

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Xipeng [North Carolina State Univ., Raleigh, NC (United States)

    2016-04-27

    The goal of this project is to develop a set of techniques and software tools to enhance the matching between memory accesses in dynamic simulations and the prominent features of modern and future manycore systems, alleviating the memory performance issues for exascale computing. In the first three years, the PI and his group have achieves some significant progress towards the goal, producing a set of novel techniques for improving the memory performance and data locality in manycore systems, yielding 18 conference and workshop papers and 4 journal papers and graduating 6 Ph.Ds. This report summarizes the research results of this project through that period.

  17. CFD (Computational Fluid Dynamics) simulators and thermal cracking of heavy oil and ultraheavy residues using microreactor

    Energy Technology Data Exchange (ETDEWEB)

    Jardini, Andre L.; Bineli, Aulus R.R.; Viadana, Adriana M.; Maciel, Maria Regina Wolf; Maciel Filho, Rubens [State University of Campinas (UNICAMP), SP (Brazil). School of Chemical Engineering; Medina, Lilian C.; Gomes, Alexandre de O. [PETROBRAS S.A., Rio de Janeiro, RJ (Brazil). Centro de Pesquisas (CENPES); Barros, Ricardo S. [University Foundation Jose Bonifacio (FUJB), Rio de Janeiro, RJ (Brazil)

    2008-07-01

    In this paper, the design of microreactor with microfluidics channels has been carried out in Computer Aided Design Software (CAD) and constructed in rapid prototyping system to be used in chemical reaction processing of the heavy oil fractions. The flow pattern properties of microreactor (fluid dynamics, mixing behavior) have been considered through CFD (computational fluid dynamics) simulations. CFD calculations are also used to study the design and specification of new microreactor developments. The potential advantages of using a microreactor include better control of reaction conditions, improved safety and portability. A more detailed crude assay of the raw national oil, whose importance was evidenced by PETROBRAS/CENPES allows establishing the optimum strategies and processing conditions, aiming at a maximum utilization of the heavy oil fractions, towards valuable products. These residues are able to be processed in microreactor, in which conventional process like as hydrotreating, catalytic and thermal cracking may be carried out in a much more intensified fashion. The whole process development involves a prior thermal study to define the possible operating conditions for a particular task, the microreactor design through computational fluid dynamics and construction using rapid prototyping. This gives high flexibility for process development, shorter time, and costumer/task oriented process/product development. (author)

  18. Thermal Hydraulic Computational Fluid Dynamics Simulations and Experimental Investigation of Deformed Fuel Assemblies

    Energy Technology Data Exchange (ETDEWEB)

    Mays, Brian [AREVA Federal Services, Lynchburg, VA (United States); Jackson, R. Brian [TerraPower, Bellevue, WA (United States)

    2017-03-08

    The project, Toward a Longer Life Core: Thermal Hydraulic CFD Simulations and Experimental Investigation of Deformed Fuel Assemblies, DOE Project code DE-NE0008321, was a verification and validation project for flow and heat transfer through wire wrapped simulated liquid metal fuel assemblies that included both experiments and computational fluid dynamics simulations of those experiments. This project was a two year collaboration between AREVA, TerraPower, Argonne National Laboratory and Texas A&M University. Experiments were performed by AREVA and Texas A&M University. Numerical simulations of these experiments were performed by TerraPower and Argonne National Lab. Project management was performed by AREVA Federal Services. The first of a kind project resulted in the production of both local point temperature measurements and local flow mixing experiment data paired with numerical simulation benchmarking of the experiments. The project experiments included the largest wire-wrapped pin assembly Mass Index of Refraction (MIR) experiment in the world, the first known wire-wrapped assembly experiment with deformed duct geometries and the largest numerical simulations ever produced for wire-wrapped bundles.

  19. HIGH-FIDELITY SIMULATION-DRIVEN MODEL DEVELOPMENT FOR COARSE-GRAINED COMPUTATIONAL FLUID DYNAMICS

    Energy Technology Data Exchange (ETDEWEB)

    Hanna, Botros N.; Dinh, Nam T.; Bolotnov, Igor A.

    2016-06-01

    Nuclear reactor safety analysis requires identifying various credible accident scenarios and determining their consequences. For a full-scale nuclear power plant system behavior, it is impossible to obtain sufficient experimental data for a broad range of risk-significant accident scenarios. In single-phase flow convective problems, Direct Numerical Simulation (DNS) and Large Eddy Simulation (LES) can provide us with high fidelity results when physical data are unavailable. However, these methods are computationally expensive and cannot be afforded for simulation of long transient scenarios in nuclear accidents despite extraordinary advances in high performance scientific computing over the past decades. The major issue is the inability to make the transient computation parallel, thus making number of time steps required in high-fidelity methods unaffordable for long transients. In this work, we propose to apply a high fidelity simulation-driven approach to model sub-grid scale (SGS) effect in Coarse Grained Computational Fluid Dynamics CG-CFD. This approach aims to develop a statistical surrogate model instead of the deterministic SGS model. We chose to start with a turbulent natural convection case with volumetric heating in a horizontal fluid layer with a rigid, insulated lower boundary and isothermal (cold) upper boundary. This scenario of unstable stratification is relevant to turbulent natural convection in a molten corium pool during a severe nuclear reactor accident, as well as in containment mixing and passive cooling. The presented approach demonstrates how to create a correction for the CG-CFD solution by modifying the energy balance equation. A global correction for the temperature equation proves to achieve a significant improvement to the prediction of steady state temperature distribution through the fluid layer.

  20. Dynamic Voltage Frequency Scaling Simulator for Real Workflows Energy-Aware Management in Green Cloud Computing.

    Science.gov (United States)

    Cotes-Ruiz, Iván Tomás; Prado, Rocío P; García-Galán, Sebastián; Muñoz-Expósito, José Enrique; Ruiz-Reyes, Nicolás

    2017-01-01

    Nowadays, the growing computational capabilities of Cloud systems rely on the reduction of the consumed power of their data centers to make them sustainable and economically profitable. The efficient management of computing resources is at the heart of any energy-aware data center and of special relevance is the adaptation of its performance to workload. Intensive computing applications in diverse areas of science generate complex workload called workflows, whose successful management in terms of energy saving is still at its beginning. WorkflowSim is currently one of the most advanced simulators for research on workflows processing, offering advanced features such as task clustering and failure policies. In this work, an expected power-aware extension of WorkflowSim is presented. This new tool integrates a power model based on a computing-plus-communication design to allow the optimization of new management strategies in energy saving considering computing, reconfiguration and networks costs as well as quality of service, and it incorporates the preeminent strategy for on host energy saving: Dynamic Voltage Frequency Scaling (DVFS). The simulator is designed to be consistent in different real scenarios and to include a wide repertory of DVFS governors. Results showing the validity of the simulator in terms of resources utilization, frequency and voltage scaling, power, energy and time saving are presented. Also, results achieved by the intra-host DVFS strategy with different governors are compared to those of the data center using a recent and successful DVFS-based inter-host scheduling strategy as overlapped mechanism to the DVFS intra-host technique.

  1. Dynamic Voltage Frequency Scaling Simulator for Real Workflows Energy-Aware Management in Green Cloud Computing.

    Directory of Open Access Journals (Sweden)

    Iván Tomás Cotes-Ruiz

    Full Text Available Nowadays, the growing computational capabilities of Cloud systems rely on the reduction of the consumed power of their data centers to make them sustainable and economically profitable. The efficient management of computing resources is at the heart of any energy-aware data center and of special relevance is the adaptation of its performance to workload. Intensive computing applications in diverse areas of science generate complex workload called workflows, whose successful management in terms of energy saving is still at its beginning. WorkflowSim is currently one of the most advanced simulators for research on workflows processing, offering advanced features such as task clustering and failure policies. In this work, an expected power-aware extension of WorkflowSim is presented. This new tool integrates a power model based on a computing-plus-communication design to allow the optimization of new management strategies in energy saving considering computing, reconfiguration and networks costs as well as quality of service, and it incorporates the preeminent strategy for on host energy saving: Dynamic Voltage Frequency Scaling (DVFS. The simulator is designed to be consistent in different real scenarios and to include a wide repertory of DVFS governors. Results showing the validity of the simulator in terms of resources utilization, frequency and voltage scaling, power, energy and time saving are presented. Also, results achieved by the intra-host DVFS strategy with different governors are compared to those of the data center using a recent and successful DVFS-based inter-host scheduling strategy as overlapped mechanism to the DVFS intra-host technique.

  2. Challenges in computational fluid dynamics simulation for the nineties. Various examples of application

    International Nuclear Information System (INIS)

    Chabard, J.P.; Viollet, P.L.

    1991-01-01

    Most of the computational fluid dynamics applications which are encountered at the Research Branch of EDF (DER) are dealing with thermal exchanges. The development of numerical tools for the simulation of flows, devoted to this class of application, has been under way for 15 years. At the beginning this work was mainly concerned with a good simulation of the dynamics of the flow. Now these tools can be used to compute flows with thermal exchanges. The presentation will be limited to incompressible and one phase flows (the DER developments on two phase flows are discussed in the paper by MM. Hery, Boivin et Viollet (in the present magazine). First the softwares developed at DER will be presented. Then some applications of these tools to flows with thermal exchanges will be discussed. To conclude, the paper will treat the general case of the CFD codes. The challenges for the next years will be detailed in order to make these tools available for users involved in complex physical modeling [fr

  3. MDGRAPE-4: a special-purpose computer system for molecular dynamics simulations.

    Science.gov (United States)

    Ohmura, Itta; Morimoto, Gentaro; Ohno, Yousuke; Hasegawa, Aki; Taiji, Makoto

    2014-08-06

    We are developing the MDGRAPE-4, a special-purpose computer system for molecular dynamics (MD) simulations. MDGRAPE-4 is designed to achieve strong scalability for protein MD simulations through the integration of general-purpose cores, dedicated pipelines, memory banks and network interfaces (NIFs) to create a system on chip (SoC). Each SoC has 64 dedicated pipelines that are used for non-bonded force calculations and run at 0.8 GHz. Additionally, it has 65 Tensilica Xtensa LX cores with single-precision floating-point units that are used for other calculations and run at 0.6 GHz. At peak performance levels, each SoC can evaluate 51.2 G interactions per second. It also has 1.8 MB of embedded shared memory banks and six network units with a peak bandwidth of 7.2 GB s(-1) for the three-dimensional torus network. The system consists of 512 (8×8×8) SoCs in total, which are mounted on 64 node modules with eight SoCs. The optical transmitters/receivers are used for internode communication. The expected maximum power consumption is 50 kW. While MDGRAPE-4 software has still been improved, we plan to run MD simulations on MDGRAPE-4 in 2014. The MDGRAPE-4 system will enable long-time molecular dynamics simulations of small systems. It is also useful for multiscale molecular simulations where the particle simulation parts often become bottlenecks.

  4. Computational fluid dynamic simulation of pressurizer safety valve loop seal purge phenomena in nuclear power plants

    International Nuclear Information System (INIS)

    Park, Jong Woon

    2012-01-01

    In Korean 3 Loop plants a water loop seal pipe is installed containing condensed water upstream of a pressurizer safety valve to protect the valve disk from the hot steam environment. The loop seal water purge time is a key parameter in safety analyses for overpressure transients, because it delays valve opening. The loop seal purge time is uncertain to measure by test and thus 3-dimensional realistic computational fluid dynamics (CFD) model is developed in this paper to predict the seal water purge time before full opening of the valve which is driven by steam after water purge. The CFD model for a typical pressurizer safety valve with a loop seal pipe is developed using the computer code of ANSYS CFX 11. Steady-state simulations are performed for full discharge of steam at the valve full opening. Transient simulations are performed for the loop seal dynamics and to estimate the loop seal purge time. A sudden pressure drop higher than 2,000 psia at the tip of the upper nozzle ring is expected from the steady-state calculation. Through the transient simulation, almost loop seal water is discharged within 1.2 second through the narrow opening between the disk and the nozzle of the valve. It can be expected that the valve fully opens at least before 1.2 second because constant valve opening is assumed in this CFX simulation, which is conservative because the valve opens fully before the loop seal water is completely discharged. The predicted loop seal purge time is compared with previous correlation. (orig.)

  5. Computational fluid dynamic simulation of pressurizer safety valve loop seal purge phenomena in nuclear power plants

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jong Woon [Dongguk Univ., Gyeongju (Korea, Republic of). Nuclear and Energy Engineering Dept.

    2012-11-15

    In Korean 3 Loop plants a water loop seal pipe is installed containing condensed water upstream of a pressurizer safety valve to protect the valve disk from the hot steam environment. The loop seal water purge time is a key parameter in safety analyses for overpressure transients, because it delays valve opening. The loop seal purge time is uncertain to measure by test and thus 3-dimensional realistic computational fluid dynamics (CFD) model is developed in this paper to predict the seal water purge time before full opening of the valve which is driven by steam after water purge. The CFD model for a typical pressurizer safety valve with a loop seal pipe is developed using the computer code of ANSYS CFX 11. Steady-state simulations are performed for full discharge of steam at the valve full opening. Transient simulations are performed for the loop seal dynamics and to estimate the loop seal purge time. A sudden pressure drop higher than 2,000 psia at the tip of the upper nozzle ring is expected from the steady-state calculation. Through the transient simulation, almost loop seal water is discharged within 1.2 second through the narrow opening between the disk and the nozzle of the valve. It can be expected that the valve fully opens at least before 1.2 second because constant valve opening is assumed in this CFX simulation, which is conservative because the valve opens fully before the loop seal water is completely discharged. The predicted loop seal purge time is compared with previous correlation. (orig.)

  6. Predicting Flow Reversals in a Computational Fluid Dynamics Simulated Thermosyphon Using Data Assimilation.

    Science.gov (United States)

    Reagan, Andrew J; Dubief, Yves; Dodds, Peter Sheridan; Danforth, Christopher M

    2016-01-01

    A thermal convection loop is a annular chamber filled with water, heated on the bottom half and cooled on the top half. With sufficiently large forcing of heat, the direction of fluid flow in the loop oscillates chaotically, dynamics analogous to the Earth's weather. As is the case for state-of-the-art weather models, we only observe the statistics over a small region of state space, making prediction difficult. To overcome this challenge, data assimilation (DA) methods, and specifically ensemble methods, use the computational model itself to estimate the uncertainty of the model to optimally combine these observations into an initial condition for predicting the future state. Here, we build and verify four distinct DA methods, and then, we perform a twin model experiment with the computational fluid dynamics simulation of the loop using the Ensemble Transform Kalman Filter (ETKF) to assimilate observations and predict flow reversals. We show that using adaptively shaped localized covariance outperforms static localized covariance with the ETKF, and allows for the use of less observations in predicting flow reversals. We also show that a Dynamic Mode Decomposition (DMD) of the temperature and velocity fields recovers the low dimensional system underlying reversals, finding specific modes which together are predictive of reversal direction.

  7. Predicting Flow Reversals in a Computational Fluid Dynamics Simulated Thermosyphon Using Data Assimilation.

    Directory of Open Access Journals (Sweden)

    Andrew J Reagan

    Full Text Available A thermal convection loop is a annular chamber filled with water, heated on the bottom half and cooled on the top half. With sufficiently large forcing of heat, the direction of fluid flow in the loop oscillates chaotically, dynamics analogous to the Earth's weather. As is the case for state-of-the-art weather models, we only observe the statistics over a small region of state space, making prediction difficult. To overcome this challenge, data assimilation (DA methods, and specifically ensemble methods, use the computational model itself to estimate the uncertainty of the model to optimally combine these observations into an initial condition for predicting the future state. Here, we build and verify four distinct DA methods, and then, we perform a twin model experiment with the computational fluid dynamics simulation of the loop using the Ensemble Transform Kalman Filter (ETKF to assimilate observations and predict flow reversals. We show that using adaptively shaped localized covariance outperforms static localized covariance with the ETKF, and allows for the use of less observations in predicting flow reversals. We also show that a Dynamic Mode Decomposition (DMD of the temperature and velocity fields recovers the low dimensional system underlying reversals, finding specific modes which together are predictive of reversal direction.

  8. A computational fluid dynamics simulation framework for ventricular catheter design optimization.

    Science.gov (United States)

    Weisenberg, Sofy H; TerMaath, Stephanie C; Barbier, Charlotte N; Hill, Judith C; Killeffer, James A

    2017-11-10

    OBJECTIVE Cerebrospinal fluid (CSF) shunts are the primary treatment for patients suffering from hydrocephalus. While proven effective in symptom relief, these shunt systems are plagued by high failure rates and often require repeated revision surgeries to replace malfunctioning components. One of the leading causes of CSF shunt failure is obstruction of the ventricular catheter by aggregations of cells, proteins, blood clots, or fronds of choroid plexus that occlude the catheter's small inlet holes or even the full internal catheter lumen. Such obstructions can disrupt CSF diversion out of the ventricular system or impede it entirely. Previous studies have suggested that altering the catheter's fluid dynamics may help to reduce the likelihood of complete ventricular catheter failure caused by obstruction. However, systematic correlation between a ventricular catheter's design parameters and its performance, specifically its likelihood to become occluded, still remains unknown. Therefore, an automated, open-source computational fluid dynamics (CFD) simulation framework was developed for use in the medical community to determine optimized ventricular catheter designs and to rapidly explore parameter influence for a given flow objective. METHODS The computational framework was developed by coupling a 3D CFD solver and an iterative optimization algorithm and was implemented in a high-performance computing environment. The capabilities of the framework were demonstrated by computing an optimized ventricular catheter design that provides uniform flow rates through the catheter's inlet holes, a common design objective in the literature. The baseline computational model was validated using 3D nuclear imaging to provide flow velocities at the inlet holes and through the catheter. RESULTS The optimized catheter design achieved through use of the automated simulation framework improved significantly on previous attempts to reach a uniform inlet flow rate distribution using

  9. Structure and Interface Properties of Nanophase Ceramics: Multimillion Particle Molecular-Dynamics Simulations on Parallel Computer

    National Research Council Canada - National Science Library

    Kalia, Rajiv

    1997-01-01

    Large-scale molecular-dynamics (MD) simulations were performed to investigate: (1) sintering process, structural correlations, and mechanical behavior including dynamic fracture in microporous and nanophase Si3N4...

  10. Probabilistic Methods for the Quantification of Uncertainty and Error in Computational Fluid Dynamic Simulations

    National Research Council Canada - National Science Library

    Faragher, John

    2004-01-01

    ... conservatism to allow for them. This report examines the feasibility of using a probabilistic approach for modelling the component temperatures in an engine using CFD (Computational Fluid Dynamics).

  11. Benchmarking computational fluid dynamics models of lava flow simulation for hazard assessment, forecasting, and risk management

    Science.gov (United States)

    Dietterich, Hannah; Lev, Einat; Chen, Jiangzhi; Richardson, Jacob A.; Cashman, Katharine V.

    2017-01-01

    Numerical simulations of lava flow emplacement are valuable for assessing lava flow hazards, forecasting active flows, designing flow mitigation measures, interpreting past eruptions, and understanding the controls on lava flow behavior. Existing lava flow models vary in simplifying assumptions, physics, dimensionality, and the degree to which they have been validated against analytical solutions, experiments, and natural observations. In order to assess existing models and guide the development of new codes, we conduct a benchmarking study of computational fluid dynamics (CFD) models for lava flow emplacement, including VolcFlow, OpenFOAM, FLOW-3D, COMSOL, and MOLASSES. We model viscous, cooling, and solidifying flows over horizontal planes, sloping surfaces, and into topographic obstacles. We compare model results to physical observations made during well-controlled analogue and molten basalt experiments, and to analytical theory when available. Overall, the models accurately simulate viscous flow with some variability in flow thickness where flows intersect obstacles. OpenFOAM, COMSOL, and FLOW-3D can each reproduce experimental measurements of cooling viscous flows, and OpenFOAM and FLOW-3D simulations with temperature-dependent rheology match results from molten basalt experiments. We assess the goodness-of-fit of the simulation results and the computational cost. Our results guide the selection of numerical simulation codes for different applications, including inferring emplacement conditions of past lava flows, modeling the temporal evolution of ongoing flows during eruption, and probabilistic assessment of lava flow hazard prior to eruption. Finally, we outline potential experiments and desired key observational data from future flows that would extend existing benchmarking data sets.

  12. Interactive Dynamic-System Simulation

    CERN Document Server

    Korn, Granino A

    2010-01-01

    Showing you how to use personal computers for modeling and simulation, Interactive Dynamic-System Simulation, Second Edition provides a practical tutorial on interactive dynamic-system modeling and simulation. It discusses how to effectively simulate dynamical systems, such as aerospace vehicles, power plants, chemical processes, control systems, and physiological systems. Written by a pioneer in simulation, the book introduces dynamic-system models and explains how software for solving differential equations works. After demonstrating real simulation programs with simple examples, the author

  13. Computational fluid dynamics simulation of transport and retention of nanoparticle in saturated sand filters

    International Nuclear Information System (INIS)

    Hassan, Ashraf Aly; Li, Zhen; Sahle-Demessie, Endalkachew; Sorial, George A.

    2013-01-01

    Highlights: ► Breakthrough curves used to study fate of NPs in slow sand filters (SSF). ► CFD simulate transport, attachment/detachment of NPs in SSFs. ► CFD predicted spatial and temporal changes for transient concentrations of NPs. ► CFD predicts low concentrations and steady NP influx would not be retained by SSFs. ► Pulse input is retained with outlet concentration of 0.2% of the inlet. -- Abstract: Experimental and computational investigation of the transport parameters of nanoparticles (NPs) flowing through porous media has been made. This work intends to develop a simulation applicable to the transport and retention of NPs in saturated porous media for investigating the effect of process conditions and operating parameters such, as ion strength, and filtration efficiency. Experimental data obtained from tracer and nano-ceria, CeO 2 , breakthrough studies were used to characterize dispersion of nanoparticle with the flow and their interaction with sand packed columns with different heights. Nanoparticle transport and concentration dynamics were solved using the Eulerian computational fluid dynamics (CFD) solver ANSYS/FLUENT ® based on a scaled down flow model. A numerical study using the Navier–Stokes equation with second order interaction terms was used to simulate the process. Parameters were estimated by fitting tracer, experimental NP transport data, and interaction of NP with the sand media. The model considers different concentrations of steady state inflow of NPs and different amounts of spike concentrations. Results suggest that steady state flow of dispersant-coated NPs would not be retained by a sand filter, while spike concentrations could be dampened effectively. Unlike analytical solutions, the CFD allows estimating flow profiles for structures with complex irregular geometry and uneven packing

  14. Computational fluid dynamics simulation of transport and retention of nanoparticle in saturated sand filters

    Energy Technology Data Exchange (ETDEWEB)

    Hassan, Ashraf Aly [U.S. Environmental Protection Agency, Office of Research and Development, National Risk Management Research Laboratory, 26 W. Martin Luther King Drive, Cincinnati, OH 45268 (United States); Li, Zhen [School of Energy, Environmental, Biological, and Medical Engineering, Environmental Engineering Program, University of Cincinnati, Cincinnati, OH (United States); Sahle-Demessie, Endalkachew, E-mail: sahle-demessie.endalkachew@epa.gov [U.S. Environmental Protection Agency, Office of Research and Development, National Risk Management Research Laboratory, 26 W. Martin Luther King Drive, Cincinnati, OH 45268 (United States); Sorial, George A. [School of Energy, Environmental, Biological, and Medical Engineering, Environmental Engineering Program, University of Cincinnati, Cincinnati, OH (United States)

    2013-01-15

    Highlights: ► Breakthrough curves used to study fate of NPs in slow sand filters (SSF). ► CFD simulate transport, attachment/detachment of NPs in SSFs. ► CFD predicted spatial and temporal changes for transient concentrations of NPs. ► CFD predicts low concentrations and steady NP influx would not be retained by SSFs. ► Pulse input is retained with outlet concentration of 0.2% of the inlet. -- Abstract: Experimental and computational investigation of the transport parameters of nanoparticles (NPs) flowing through porous media has been made. This work intends to develop a simulation applicable to the transport and retention of NPs in saturated porous media for investigating the effect of process conditions and operating parameters such, as ion strength, and filtration efficiency. Experimental data obtained from tracer and nano-ceria, CeO{sub 2}, breakthrough studies were used to characterize dispersion of nanoparticle with the flow and their interaction with sand packed columns with different heights. Nanoparticle transport and concentration dynamics were solved using the Eulerian computational fluid dynamics (CFD) solver ANSYS/FLUENT{sup ®} based on a scaled down flow model. A numerical study using the Navier–Stokes equation with second order interaction terms was used to simulate the process. Parameters were estimated by fitting tracer, experimental NP transport data, and interaction of NP with the sand media. The model considers different concentrations of steady state inflow of NPs and different amounts of spike concentrations. Results suggest that steady state flow of dispersant-coated NPs would not be retained by a sand filter, while spike concentrations could be dampened effectively. Unlike analytical solutions, the CFD allows estimating flow profiles for structures with complex irregular geometry and uneven packing.

  15. Optimal design of wind barriers using 3D computational fluid dynamics simulations

    Science.gov (United States)

    Fang, H.; Wu, X.; Yang, X.

    2017-12-01

    Desertification is a significant global environmental and ecological problem that requires human-regulated control and management. Wind barriers are commonly used to reduce wind velocity or trap drifting sand in arid or semi-arid areas. Therefore, optimal design of wind barriers becomes critical in Aeolian engineering. In the current study, we perform 3D computational fluid dynamics (CFD) simulations for flow passing through wind barriers with different structural parameters. To validate the simulation results, we first inter-compare the simulated flow field results with those from both wind-tunnel experiments and field measurements. Quantitative analyses of the shelter effect are then conducted based on a series of simulations with different structural parameters (such as wind barrier porosity, row numbers, inter-row spacing and belt schemes). The results show that wind barriers with porosity of 0.35 could provide the longest shelter distance (i.e., where the wind velocity reduction is more than 50%) thus are recommended in engineering designs. To determine the optimal row number and belt scheme, we introduce a cost function that takes both wind-velocity reduction effects and economical expense into account. The calculated cost function show that a 3-row-belt scheme with inter-row spacing of 6h (h as the height of wind barriers) and inter-belt spacing of 12h is the most effective.

  16. Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers

    Science.gov (United States)

    Campbell, Timothy; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Ogata, Shuji; Rodgers, Stephen

    1999-06-01

    Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer among atoms. Structural and dynamic correlations reveal that significant charge transfer gives rise to large negative pressure in the oxide which dominates the positive pressure due to steric forces. As a result, aluminum moves outward and oxygen moves towards the interior of the cluster with the aluminum diffusivity 60% higher than that of oxygen. A stable 40 Å thick amorphous oxide is formed; this is in excellent agreement with experiments.

  17. Simulation of computational fluid dynamics and comparison of cephalosporin C fermentation performance with different impeller combinations

    International Nuclear Information System (INIS)

    Duan, Shengbing; Ni, Weijia; Luo, Hongzhen; Shi, Zhongping; Liu, Fan; Yuan, Guoqiang; Zhao, Yanli

    2013-01-01

    Cephalosporin C (CPC) fermentation by Acremonium chrysogenum is an extremely high oxygen-consuming process and oxygen transfer rate in a bioreactor directly affects fermentation performance. In this study, fluid dynamics and oxygen transfer in a 7 L bioreactor with different impellers combinations were simulated by computational fluid dynamics (CFD) model. Based on the simulation results, two impeller combinations with higher oxygen transfer rate (K_La) were selected to conduct CPC fermentations, aiming at achieving high CPC concentration and low accumulation of major by-product, deacetoxycephalosporin (DAOC). It was found that an impeller combination with a higher K_La and moderate shear force is the prerequisite for efficient CPC production in a stirred bioreactor. The best impeller combination, which installed a six-bladed turbine and a four-pitched-blade turbine at bottom and upper layers but with a shortened impellers inter-distance, produced the highest CPC concentration of 35.77 g/L and lowest DAOC/CPC ratio of 0.5%

  18. Simulation of computational fluid dynamics and comparison of cephalosporin C fermentation performance with different impeller combinations

    Energy Technology Data Exchange (ETDEWEB)

    Duan, Shengbing; Ni, Weijia; Luo, Hongzhen; Shi, Zhongping; Liu, Fan [Jiangnan University, Wuxi (China); Yuan, Guoqiang; Zhao, Yanli [CSPC Hebei Zhongrun Pharmaceutical Co. Ltd., Shijiazhuang (China)

    2013-05-15

    Cephalosporin C (CPC) fermentation by Acremonium chrysogenum is an extremely high oxygen-consuming process and oxygen transfer rate in a bioreactor directly affects fermentation performance. In this study, fluid dynamics and oxygen transfer in a 7 L bioreactor with different impellers combinations were simulated by computational fluid dynamics (CFD) model. Based on the simulation results, two impeller combinations with higher oxygen transfer rate (K{sub L}a) were selected to conduct CPC fermentations, aiming at achieving high CPC concentration and low accumulation of major by-product, deacetoxycephalosporin (DAOC). It was found that an impeller combination with a higher K{sub L}a and moderate shear force is the prerequisite for efficient CPC production in a stirred bioreactor. The best impeller combination, which installed a six-bladed turbine and a four-pitched-blade turbine at bottom and upper layers but with a shortened impellers inter-distance, produced the highest CPC concentration of 35.77 g/L and lowest DAOC/CPC ratio of 0.5%.

  19. Molecular dynamics computer simulation study of Pdn (n=13, 19, 38 and 55) clusters

    International Nuclear Information System (INIS)

    Karabacak, M.; Oezcelik, S.; Guevenc, Z.B.

    2002-01-01

    Using constant-energy molecular dynamics and thermal quenching simulations, we have studied minimum-energy structures and energetics, Pd n (n=13, 19, 38, and 55) clusters employing the Voter and Chen's version of parameterisation of the embedded-atom potential surface. Isomer statistics for Pdn ( n = 13 and 19 ) is obtained from 10000 initial independent configurations, which have been generated along high-energy trajectories (chosen energy values are high enough to melt the clusters). The thermal quenching technique is employed to remove the internal kinetic energy of the clusters. The locally stable isomers are separated from metastable ones. Probabilities belonging to sampling the basins of attractions of each isomers are computed, and then, isomers' energy spectra are analyzed

  20. [Computational fluid dynamics simulation of different impeller combinations in high viscosity fermentation and its application].

    Science.gov (United States)

    Dong, Shuhao; Zhu, Ping; Xu, Xiaoying; Li, Sha; Jiang, Yongxiang; Xu, Hong

    2015-07-01

    Agitator is one of the essential factors to realize high efficient fermentation for high aerobic and viscous microorganisms, and the influence of different impeller combination on the fermentation process is very important. Welan gum is a microbial exopolysaccharide produced by Alcaligenes sp. under high aerobic and high viscos conditions. Computational fluid dynamics (CFD) numerical simulation was used for analyzing the distribution of velocity, shear rate and gas holdup in the welan fermentation reactor under six different impeller combinations. The best three combinations of impellers were applied to the fermentation of welan. By analyzing the fermentation performance, the MB-4-6 combination had better effect on dissolved oxygen and velocity. The content of welan was increased by 13%. Furthermore, the viscosity of production were also increased.

  1. Moving on to the modeling and simulation using computational fluid dynamics

    International Nuclear Information System (INIS)

    Norasalwa Zakaria; Rohyiza Baan; Muhd Noor Muhd Yunus

    2006-01-01

    The heat is on but not at the co-combustor plant. Using the Computational Fluid Dynamics (CFD), modeling and simulation of an incinerator has been made easy and possible from the comfort of cozy room. CFD has become an important design tool in nearly every industrial field because it provides understanding of flow patterns. CFD provide values for fluid velocity, fluid temperature, pressure and species concentrations throughout a flow domain. MINT has acquired a complete CFD software recently, consisting of GAMBIT, which is use to build geometry and meshing, and FLUENT as the processor or solver. This paper discusses on several trial runs that was carried out on several parts of the co-combustor plant namely the under fire section and the mixing chamber section

  2. Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials.

    Science.gov (United States)

    Skelton, Jonathan M; Loke, Desmond; Lee, Taehoon; Elliott, Stephen R

    2015-07-08

    We present an in silico study of the neuromorphic-computing behavior of the prototypical phase-change material, Ge2Sb2Te5, using ab initio molecular-dynamics simulations. Stepwise changes in structural order in response to temperature pulses of varying length and duration are observed, and a good reproduction of the spike-timing-dependent plasticity observed in nanoelectronic synapses is demonstrated. Short above-melting pulses lead to instantaneous loss of structural and chemical order, followed by delayed partial recovery upon structural relaxation. We also investigate the link between structural order and electrical and optical properties. These results pave the way toward a first-principles understanding of phase-change physics beyond binary switching.

  3. Computational fluid dynamic on the temperature simulation of air preheat effect combustion in propane turbulent flame

    Science.gov (United States)

    Elwina; Yunardi; Bindar, Yazid

    2018-04-01

    this paper presents results obtained from the application of a computational fluid dynamics (CFD) code Fluent 6.3 to modelling of temperature in propane flames with and without air preheat. The study focuses to investigate the effect of air preheat temperature on the temperature of the flame. A standard k-ε model and Eddy Dissipation model are utilized to represent the flow field and combustion of the flame being investigated, respectively. The results of calculations are compared with experimental data of propane flame taken from literature. The results of the study show that a combination of the standard k-ε turbulence model and eddy dissipation model is capable of producing reasonable predictions of temperature, particularly in axial profile of all three flames. Both experimental works and numerical simulation showed that increasing the temperature of the combustion air significantly increases the flame temperature.

  4. Computational Model and Numerical Simulation for Submerged Mooring Monitoring Platform’s Dynamical Response

    Directory of Open Access Journals (Sweden)

    He Kongde

    2015-01-01

    Full Text Available Computational model and numerical simulation for submerged mooring monitoring platform were formulated aimed at the dynamical response by the action of flow force, which based on Hopkinson impact load theory, taken into account the catenoid effect of mooring cable and revised the difference of tension and tangential direction action force by equivalent modulus of elasticity. Solved the equation by hydraulics theory and structural mechanics theory of oceaneering, studied the response of buoy on flow force. The validity of model were checked and the results were in good agreement; the result show the buoy will engender biggish heave and swaying displacement, but the swaying displacement got stable quickly and the heaven displacement cause vibration for the vortex-induced action by the flow.

  5. Computational Fluid Dynamics Simulation of Oxygen Seepage in Coal Mine Goaf with Gas Drainage

    Directory of Open Access Journals (Sweden)

    Guo-Qing Shi

    2015-01-01

    Full Text Available Mine fires mainly arise from spontaneous combustion of coal seams and are a global issue that has attracted increasing public attention. Particularly in china, the closure of coal workfaces because of spontaneous combustion has contributed to substantial economic loss. To reduce the occurrence of mine fires, the spontaneous coal combustion underground needs to be studied. In this paper, a computational fluid dynamics (CFD model was developed for coal spontaneous combustion under goaf gas drainage conditions. The CFD model was used to simulate the distribution of oxygen in the goaf at the workface in a fully mechanized cave mine. The goaf was treated as an anisotropic medium, and the effects of methane drainage and oxygen consumption on spontaneous combustion were considered. The simulation results matched observational data from a field study, which indicates CFD simulation is suitable for research on the distribution of oxygen in coalmines. The results also indicated that near the workface spontaneous combustion was more likely to take place in the upper part of the goaf than near the bottom, while further from workface the risk of spontaneous combustion was greater in the lower part of the goaf. These results can be used to develop firefighting approaches for coalmines.

  6. Computational fluid dynamic simulations of coal-fired utility boilers: An engineering tool

    Energy Technology Data Exchange (ETDEWEB)

    Efim Korytnyi; Roman Saveliev; Miron Perelman; Boris Chudnovsky; Ezra Bar-Ziv [Ben-Gurion University of the Negev, Beer-Sheva (Israel)

    2009-01-15

    The objective of this study was to develop an engineering tool by which the combustion behavior of coals in coal-fired utility boilers can be predicted. We presented in this paper that computational fluid dynamic (CFD) codes can successfully predict performance of - and emission from - full-scale pulverized-coal utility boilers of various types, provided that the model parameters required for the simulation are properly chosen and validated. For that purpose we developed a methodology combining measurements in a 50 kW pilot-scale test facility with CFD simulations using the same CFD code configured for both test and full-scale furnaces. In this method model parameters of the coal processes are extracted and validated. This paper presents the importance of the validation of the model parameters which are used in CFD codes. Our results show very good fit of CFD simulations with various parameters measured in a test furnace and several types of utility boilers. The results of this study demonstrate the viability of the present methodology as an effective tool for optimization coal burning in full-scale utility boilers. 41 refs., 9 figs., 3 tabs.

  7. Computational Fluid Dynamics (CFD) Simulations of Jet Mixing in Tanks of Different Scales

    Science.gov (United States)

    Breisacher, Kevin; Moder, Jeffrey

    2010-01-01

    For long-duration in-space storage of cryogenic propellants, an axial jet mixer is one concept for controlling tank pressure and reducing thermal stratification. Extensive ground-test data from the 1960s to the present exist for tank diameters of 10 ft or less. The design of axial jet mixers for tanks on the order of 30 ft diameter, such as those planned for the Ares V Earth Departure Stage (EDS) LH2 tank, will require scaling of available experimental data from much smaller tanks, as well designing for microgravity effects. This study will assess the ability for Computational Fluid Dynamics (CFD) to handle a change of scale of this magnitude by performing simulations of existing ground-based axial jet mixing experiments at two tank sizes differing by a factor of ten. Simulations of several axial jet configurations for an Ares V scale EDS LH2 tank during low Earth orbit (LEO) coast are evaluated and selected results are also presented. Data from jet mixing experiments performed in the 1960s by General Dynamics with water at two tank sizes (1 and 10 ft diameter) are used to evaluate CFD accuracy. Jet nozzle diameters ranged from 0.032 to 0.25 in. for the 1 ft diameter tank experiments and from 0.625 to 0.875 in. for the 10 ft diameter tank experiments. Thermally stratified layers were created in both tanks prior to turning on the jet mixer. Jet mixer efficiency was determined by monitoring the temperatures on thermocouple rakes in the tanks to time when the stratified layer was mixed out. Dye was frequently injected into the stratified tank and its penetration recorded. There were no velocities or turbulence quantities available in the experimental data. A commercially available, time accurate, multi-dimensional CFD code with free surface tracking (FLOW-3D from Flow Science, Inc.) is used for the simulations presented. Comparisons are made between computed temperatures at various axial locations in the tank at different times and those observed experimentally. The

  8. Optimization high vortex finder of cyclone separator with computational fluids dynamics simulation

    Directory of Open Access Journals (Sweden)

    Ni Ketut Caturwati

    2017-01-01

    Full Text Available Cyclone separator is an equipment that separates particles contained in the fluid without using filters. The dust particles in the flue gases can be separated by utilizing centrifugal forces and different densities of particles, so that the exhaust gases to be cleaner before discharged into the environment. In this paper carried out a simulation by Computational of Fluids Dynamics to determine the number of particles that can be separated in several cyclone separator which has a ratio body diameter against vortex finder high varied as : 1:0.5 ; 1:0.75 ; 1:1 ; 1:1.25 and 1:1.5. Fluid inlet are air with antrachite impurity particles that are commonly found in the exhaust gases from tire manufacturers with inlet velocities varied as: 15 m/s and 30 m/s. The results of simulation show the fluids with 15 m/s of inlet velocity is generate particle separation value is higher than the fluids with 30 m/s inlet velocity for ratio of body diameter and height vortex finder a: 1:0.5 and 1:1.5. For both of inlet velocities the best ratio of body diameter and height vortex finder is 1:1.25, where it has the highest values of percentage trapped particles about 86% for 30 m/s input velocity and also for 15 m/s input velocity.

  9. Prediction of Separation Length of Turbulent Multiphase Flow Using Radiotracer and Computational Fluid Dynamics Simulation

    International Nuclear Information System (INIS)

    Sugiharto, S.; Kurniadi, R.; Abidin, Z.; Stegowski, Z.; Furman, L.

    2013-01-01

    Multiphase flow modeling presents great challenges due to its extreme importance in various industrial and environmental applications. In the present study, prediction of separation length of multiphase flow is examined experimentally by injection of two kinds of iodine-based radiotracer solutions into a hydrocarbon transport pipeline (HCT) having an inner diameter of 24 in (60,96 m). The main components of fluids in the pipeline are water 95%, crude oil 3% and gas 2%. A radiotracing experiment was carried out at the segment of pipe which is located far from branch points with assumptions that stratified flows in such segment were achieved. Two radiation detectors located at 80 and 100 m from injection point were used to generate residence time distribution (RTD) curve resulting from injection of radiotracer solutions. Multiphase computational fluid dynamics (CFD) simulations using Eulerian-Eulerian control volume and commercial CFD package Fluent 6.2 were employed to simulate separation length of multiphase flow. The results of study shows that the flow velocity of water is higher than the flow rate of crude oil in water-dominated system despite the higher density of water than the density of the crude oil. The separation length in multiphase flow predicted by Fluent mixture model is approximately 20 m, measured from injection point. This result confirms that the placement of the first radiation detector at the distance 80 m from the injection point was correct. (author)

  10. Prediction of Separation Length of Turbulent Multiphase Flow Using Radiotracer and Computational Fluid Dynamics Simulation

    Directory of Open Access Journals (Sweden)

    S. Sugiharto1

    2013-04-01

    Full Text Available Multiphase flow modeling presents great challenges due to its extreme importance in various industrial and environmental applications. In the present study, prediction of separation length of multiphase flow is examined experimentally by injection of two kinds of iodine-based radiotracer solutions into a hydrocarbon transport pipeline (HCT having an inner diameter of 24 in (60,96 m. The main components of fluids in the pipeline are water 95%, crude oil 3% and gas 2%. A radiotracing experiment was carried out at the segment of pipe which is located far from branch points with assumptions that stratified flows in such segment were achieved. Two radiation detectors located at 80 and 100 m from injection point were used to generate residence time distribution (RTD curve resulting from injection of radiotracer solutions. Multiphase computational fluid dynamics (CFD simulations using Eulerian-Eulerian control volume and commercial CFD package Fluent 6.2 were employed to simulate separation length of multiphase flow. The results of study shows that the flow velocity of water is higher than the flow rate of crude oil in water-dominated system despite the higher density of water than the density of the crude oil. The separation length in multiphase flow predicted by Fluent mixture model is approximately 20 m, measured from injection point. This result confirms that the placement of the first radiation detector at the distance 80 m from the injection point was correct

  11. Computational fluid dynamics (CFD) simulation of a newly designed passive particle sampler.

    Science.gov (United States)

    Sajjadi, H; Tavakoli, B; Ahmadi, G; Dhaniyala, S; Harner, T; Holsen, T M

    2016-07-01

    In this work a series of computational fluid dynamics (CFD) simulations were performed to predict the deposition of particles on a newly designed passive dry deposition (Pas-DD) sampler. The sampler uses a parallel plate design and a conventional polyurethane foam (PUF) disk as the deposition surface. The deposition of particles with sizes between 0.5 and 10 μm was investigated for two different geometries of the Pas-DD sampler for different wind speeds and various angles of attack. To evaluate the mean flow field, the k-ɛ turbulence model was used and turbulent fluctuating velocities were generated using the discrete random walk (DRW) model. The CFD software ANSYS-FLUENT was used for performing the numerical simulations. It was found that the deposition velocity increased with particle size or wind speed. The modeled deposition velocities were in general agreement with the experimental measurements and they increased when flow entered the sampler with a non-zero angle of attack. The particle-size dependent deposition velocity was also dependent on the geometry of the leading edge of the sampler; deposition velocities were more dependent on particle size and wind speeds for the sampler without the bend in the leading edge of the deposition plate, compared to a flat plate design. Foam roughness was also found to have a small impact on particle deposition. Copyright © 2016 Elsevier Ltd. All rights reserved.

  12. Consequences of Urban Stability Conditions for Computational Fluid Dynamics Simulations of Urban Dispersion

    Energy Technology Data Exchange (ETDEWEB)

    Lundquist, J K; Chan, S T

    2005-11-30

    The validity of omitting stability considerations when simulating transport and dispersion in the urban environment is explored using observations from the Joint URBAN 2003 field experiment and computational fluid dynamics simulations of that experiment. Four releases of sulfur hexafluoride, during two daytime and two nighttime intensive observing periods, are simulated using the building-resolving computational fluid dynamics model, FEM3MP to solve the Reynolds Averaged Navier-Stokes equations with two options of turbulence parameterizations. One option omits stability effects but has a superior turbulence parameterization using a non-linear eddy viscosity (NEV) approach, while the other considers buoyancy effects with a simple linear eddy viscosity (LEV) approach for turbulence parameterization. Model performance metrics are calculated by comparison with observed winds and tracer data in the downtown area, and with observed winds and turbulence kinetic energy (TKE) profiles at a location immediately downwind of the central business district (CBD) in the area we label as the urban shadow. Model predictions of winds, concentrations, profiles of wind speed, wind direction, and friction velocity are generally consistent with and compare reasonably well with the field observations. Simulations using the NEV turbulence parameterization generally exhibit better agreement with observations. To further explore this assumption of a neutrally-stable atmosphere within the urban area, TKE budget profiles slightly downwind of the urban wake region in the 'urban shadow' are examined. Dissipation and shear production are the largest terms which may be calculated directly. The advection of TKE is calculated as a residual; as would be expected downwind of an urban area, the advection of TKE produced within the urban area is a very large term. Buoyancy effects may be neglected in favor of advection, shear production, and dissipation. For three of the IOPs, buoyancy

  13. Simulation and evaluation of respirator faceseal leaks using computational fluid dynamics and infrared imaging.

    Science.gov (United States)

    Lei, Zhipeng; Yang, James; Zhuang, Ziqing; Roberge, Raymond

    2013-05-01

    This paper presents a computational fluid dynamics (CFD) simulation approach for the prediction of leakage between an N95 filtering facepiece respirator (FFR) and a headform and an infrared camera (IRC) method for validating the CFD approach. The CFD method was used to calculate leak location(s) and 'filter-to-faceseal leakage' (FTFL) ratio for 10 headforms and 6 FFRs.The computational geometry and leak gaps were determined from analysis of the contact simulation results between each headform-N95 FFR combination. The volumetric mesh was formed using a mesh generation method developed by the authors. The breathing cycle was described as a time-dependent profile of the air velocity through the nostril. Breathing air passes through both the FFR filter medium and the leak gaps. These leak gaps are the areas failing to achieve a seal around the circumference of the FFR. The CFD approach was validated by comparing facial temperatures and leak sites from IRC measurements with eight human subjects. Most leaks appear at the regions of the nose (40%) and right (26%) and left cheek (26%) sites. The results also showed that, with N95 FFR (no exhalation valves) use, there was an increase in the skin temperature at the region near the lip, which may be related to thermal discomfort. The breathing velocity and the viscous resistance coefficient of the FFR filter medium directly impacted the FTFL ratio, while the freestream flow did not show any impact on the FTFL ratio. The proposed CFD approach is a promising alternative method to study FFR leakage if limitations can be overcome.

  14. Computational Fluid Dynamics Simulations of Gas-Phase Radial Dispersion in Fixed Beds with Wall Effects

    Directory of Open Access Journals (Sweden)

    Anthony G. Dixon

    2017-10-01

    Full Text Available The effective medium approach to radial fixed bed dispersion models, in which radial dispersion of mass is superimposed on axial plug flow, is based on a constant effective dispersion coefficient, DT. For packed beds of a small tube-to-particle diameter ratio (N, the experimentally-observed decrease in this parameter near the tube wall is accounted for by a lumped resistance located at the tube wall, the wall mass transfer coefficient km. This work presents validated computational fluid dynamics (CFD simulations to obtain detailed radial velocity and concentration profiles for eight different computer-generated packed tubes of spheres in the range 5.04 ≤ N ≤ 9.3 and over a range of flow rates 87 ≤ Re ≤ 870 where Re is based on superficial velocity and the particle diameter dp. Initial runs with pure air gave axial velocity profiles vz(r averaged over the length of the packing. Then, simulations with the tube wall coated with methane yielded radial concentration profiles. A model with only DT could not describe the radial concentration profiles. The two-parameter model with DT and km agreed better with the bed-center concentration profiles, but not with the sharp decreases in concentration close to the tube wall. A three-parameter model based on classical two-layer mixing length theory, with a wall-function for the decrease in transverse radial convective transport in the near-wall region, showed greatly improved ability to reproduce the near-wall concentration profiles.

  15. Nano-confined water in the interlayers of hydrocalumite: Reorientational dynamics probed by neutron spectroscopy and molecular dynamics computer simulations

    Science.gov (United States)

    Kalinichev, A. G.; Faraone, A.; Udovic, T.; Kolesnikov, A. I.; de Souza, N. R.; Reinholdt, M. X.; Kirkpatrick, R.

    2008-12-01

    Layered double hydroxides (LDHs, anionic clays) represent excellent model systems for detailed molecular- level studies of the structure, dynamics, and energetics of nano-confined water in mineral interlayers and nano-pores, because LDH interlayers can have a well-defined structures and contain H2O molecules and a wide variety of anions in structurally well-defined positions and coordinations. [Ca2Al(OH)6]Cl·2H2O, also known as hydrocalumite or Friedel's salt, has a well- ordered Ca,Al distribution in the hydroxide layer and a very high degree of H2O,Cl ordering in the interlayer. It is also one of the only LDH phase for which a single crystal structure refinement is available. Thus, it is currently the best model compound for understanding the structure and dynamical behavior of interlayer and surface species in other, less-ordered, LDHs. We investigated the structural and dynamic behavior of water in the interlayers of hydrocalumite using inelastic (INS) and quasielastic (QENS) neutron scattering and molecular dynamics computer simulations. The comperehensive neutron scattering studies were performed for one fully hydrated and one dehydrated sample of hydrocalumite using several complementary instruments (HFBS, DCS and FANS at NCNR; HRMECS and QENS at IPNS) at temperatures above and below the previously discovered order-disorder interlayer phase transition. Together the experimental and molecular modeling results capture the important details of the dynamics of nano-confined water and the effects of the orientational ordering of H2O molecules above and below the phase transition. They provide otherwise unobtainable experimental information about the transformation of H2O librational and diffusional modes across the order-disorder phase transition and significantly add to our current understanding of the structure and dynamics of water in LDH phases based on the earlier NMR, IR, X-ray, and calorimetric measurements. The approach can now be extended to probe the

  16. Use of the FDA nozzle model to illustrate validation techniques in computational fluid dynamics (CFD) simulations.

    Science.gov (United States)

    Hariharan, Prasanna; D'Souza, Gavin A; Horner, Marc; Morrison, Tina M; Malinauskas, Richard A; Myers, Matthew R

    2017-01-01

    A "credible" computational fluid dynamics (CFD) model has the potential to provide a meaningful evaluation of safety in medical devices. One major challenge in establishing "model credibility" is to determine the required degree of similarity between the model and experimental results for the model to be considered sufficiently validated. This study proposes a "threshold-based" validation approach that provides a well-defined acceptance criteria, which is a function of how close the simulation and experimental results are to the safety threshold, for establishing the model validity. The validation criteria developed following the threshold approach is not only a function of Comparison Error, E (which is the difference between experiments and simulations) but also takes in to account the risk to patient safety because of E. The method is applicable for scenarios in which a safety threshold can be clearly defined (e.g., the viscous shear-stress threshold for hemolysis in blood contacting devices). The applicability of the new validation approach was tested on the FDA nozzle geometry. The context of use (COU) was to evaluate if the instantaneous viscous shear stress in the nozzle geometry at Reynolds numbers (Re) of 3500 and 6500 was below the commonly accepted threshold for hemolysis. The CFD results ("S") of velocity and viscous shear stress were compared with inter-laboratory experimental measurements ("D"). The uncertainties in the CFD and experimental results due to input parameter uncertainties were quantified following the ASME V&V 20 standard. The CFD models for both Re = 3500 and 6500 could not be sufficiently validated by performing a direct comparison between CFD and experimental results using the Student's t-test. However, following the threshold-based approach, a Student's t-test comparing |S-D| and |Threshold-S| showed that relative to the threshold, the CFD and experimental datasets for Re = 3500 were statistically similar and the model could be

  17. Computational screening and molecular dynamics simulation of disease associated nsSNPs in CENP-E

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Ambuj [Bioinformatics Division, School of Bio Sciences and Technology, Vellore Institute of Technology University, Vellore 632014, Tamil Nadu (India); Purohit, Rituraj, E-mail: riturajpurohit@gmail.com [Bioinformatics Division, School of Bio Sciences and Technology, Vellore Institute of Technology University, Vellore 632014, Tamil Nadu (India)

    2012-10-15

    Aneuploidy and chromosomal instability (CIN) are hallmarks of most solid tumors. Mutations in centroemere proteins have been observed in promoting aneuploidy and tumorigenesis. Recent studies reported that Centromere-associated protein-E (CENP-E) is involved in inducing cancers. In this study we investigated the pathogenic effect of 132 nsSNPs reported in CENP-E using computational platform. Y63H point mutation found to be associated with cancer using SIFT, Polyphen, PhD-SNP, MutPred, CanPredict and Dr. Cancer tools. Further we investigated the binding affinity of ATP molecule to the CENP-E motor domain. Complementarity scores obtained from docking studies showed significant loss in ATP binding affinity of mutant structure. Molecular dynamics simulation was carried to examine the structural consequences of Y63H mutation. Root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (R{sub g}), solvent accessibility surface area (SASA), energy value, hydrogen bond (NH Bond), eigenvector projection, trace of covariance matrix and atom density analysis results showed notable loss in stability for mutant structure. Y63H mutation was also shown to disrupt the native conformation of ATP binding region in CENP-E motor domain. Docking studies for remaining 18 mutations at 63rd residue position as well as other two computationally predicted disease associated mutations S22L and P69S were also carried to investigate their affect on ATP binding affinity of CENP-E motor domain. Our study provided a promising computational methodology to study the tumorigenic consequences of nsSNPs that have not been characterized and clear clue to the wet lab scientist.

  18. Computational screening and molecular dynamics simulation of disease associated nsSNPs in CENP-E

    International Nuclear Information System (INIS)

    Kumar, Ambuj; Purohit, Rituraj

    2012-01-01

    Aneuploidy and chromosomal instability (CIN) are hallmarks of most solid tumors. Mutations in centroemere proteins have been observed in promoting aneuploidy and tumorigenesis. Recent studies reported that Centromere-associated protein-E (CENP-E) is involved in inducing cancers. In this study we investigated the pathogenic effect of 132 nsSNPs reported in CENP-E using computational platform. Y63H point mutation found to be associated with cancer using SIFT, Polyphen, PhD-SNP, MutPred, CanPredict and Dr. Cancer tools. Further we investigated the binding affinity of ATP molecule to the CENP-E motor domain. Complementarity scores obtained from docking studies showed significant loss in ATP binding affinity of mutant structure. Molecular dynamics simulation was carried to examine the structural consequences of Y63H mutation. Root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (R g ), solvent accessibility surface area (SASA), energy value, hydrogen bond (NH Bond), eigenvector projection, trace of covariance matrix and atom density analysis results showed notable loss in stability for mutant structure. Y63H mutation was also shown to disrupt the native conformation of ATP binding region in CENP-E motor domain. Docking studies for remaining 18 mutations at 63rd residue position as well as other two computationally predicted disease associated mutations S22L and P69S were also carried to investigate their affect on ATP binding affinity of CENP-E motor domain. Our study provided a promising computational methodology to study the tumorigenic consequences of nsSNPs that have not been characterized and clear clue to the wet lab scientist.

  19. Design and Simulation of an Air Conditioning Project in a Hospital Based on Computational Fluid Dynamics

    Directory of Open Access Journals (Sweden)

    Ding X. R.

    2017-06-01

    Full Text Available This study aims to design a novel air cleaning facility which conforms to the current situation in China, and moreover can satisfy our demand on air purification under the condition of poor air quality, as well as discuss the development means of a prototype product. Air conditions in the operating room of a hospital were measured as the research subject of this study. First, a suitable turbulence model and boundary conditions were selected and computational fluid dynamics (CFD software was used to simulate indoor air distribution. The analysis and comparison of the simulation results suggested that increasing the area of air supply outlets and the number of return air inlets would not only increase the area of unidirectional flow region in main flow region, but also avoid an indoor vortex and turbulivity of the operating area. Based on the summary of heat and humidity management methods, the system operation mode and relevant parameter technologies as well as the characteristics of the thermal-humidity load of the operating room were analyzed and compiled. According to the load value and parameters of indoor design obtained after our calculations, the airflow distribution of purifying the air-conditioning system in a clean operating room was designed and checked. The research results suggested that the application of a secondary return air system in the summer could reduce energy consumption and be consistent with the concept of primaiy humidity control. This study analyzed the feasibility and energy conservation properties of cleaning air-conditioning technology in operating rooms, proposed some solutions to the problem, and performed a feasible simulation, which provides a reference for practical engineering.

  20. The structure and dynamics of energetic displacement cascades in Cu and Ni. A molecular dynamics computer simulation study

    International Nuclear Information System (INIS)

    Diaz de la Rubia, T.

    1989-01-01

    The primary state of damage present in a solid as a result of particle irradiation has been a topic of interest to the physics and materials research community over the last forty years. Energetic displacement cascades resulting from the heavy ion irradiation of a solid play a prominent role in radiation damage and non-equilibrium processing of materials; however, their study has been hampered by the small size (∼10 -20 cm 3 ) and short lifetime (∼10 -11 s) as well as by their highly non-homogeneous nature. In this work, the molecular dynamics computer simulation technique is employed to study the structure and dynamics of energetic displacement cascades in Cu and Ni. The atomic interactions in Cu were described with the use of the Gibson II form of the Born-Mayer pair potential while for Ni the Johnson-Erginsoy pair potential was employed. Calculations were also carried out with the use of the embedded atom method many-body potentials. The results provide the first detailed microscopic description of the evolution of the cascade. The author shows for the first time, that a process akin to melting takes place in the core of the cascade. Atomic mixing, point defect production and point defect agglomeration, all processes directly related to the evolution of the cascade, are then explained in terms of a simple model in which the liquid-like nature of the cascade plays a dominant role in determining the primary state of damage

  1. Energy Consumption and Indoor Environment Predicted by a Combination of Computational Fluid Dynamics and Building Energy Performance Simulation

    DEFF Research Database (Denmark)

    Nielsen, Peter Vilhelm

    2003-01-01

    An interconnection between a building energy performance simulation program and a Computational Fluid Dynamics program (CFD) for room air distribution is introduced for improvement of the predictions of both the energy consumption and the indoor environment.The article describes a calculation...

  2. Hemodynamics in stented vertebral artery ostial stenosis based on computational fluid dynamics simulations.

    Science.gov (United States)

    Qiao, Aike; Dai, Xuan; Niu, Jing; Jiao, Liqun

    2016-01-01

    Hemodynamic factors may affect the potential occurrence of in-stent restenosis (ISR) after intervention procedure of vertebral artery ostial stenosis (VAOS). The purpose of the present study is to investigate the influence of stent protrusion length in implantation strategy on the local hemodynamics of the VAOS. CTA images of a 58-year-old female patient with posterior circulation transient ischemic attack were used to perform a 3D reconstruction of the vertebral artery. Five models of the vertebral artery before and after the stent implantation were established. Model 1 was without stent implantation, Model 2-5 was with stent protruding into the subclavian artery for 0, 1, 2, 3 mm, respectively. Computational fluid dynamics simulations based on finite element analysis were employed to mimic the blood flow in arteries and to assess hemodynamic conditions, particularly the blood flow velocity and wall shear stress (WSS). The WSS and the blood flow velocity at the vertebral artery ostium were reduced by 85.33 and 35.36% respectively after stents implantation. The phenomenon of helical flow disappeared. Hemodynamics comparison showed that stent struts that protruded 1 mm into the subclavian artery induced the least decrease in blood speed and WSS. The results suggest that stent implantation can improve the hemodynamics of VAOS, while stent struts that had protruded 1 mm into the subclavian artery would result in less thrombogenesis and neointimal hyperplasia and most likely decrease the risk of ISR.

  3. Numerical Simulation of Mixing in a Micro-well Scale Bioreactor by Computational Fluid Dynamics

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The introduction of the multi-well plate miniaturisation technology with its associated automated dispensers, readers and integrated systems coupled with advances in life sciences has a propelling effect on the rate at which new potential drug molecules are discovered. The translation of these discoveries to real outcome now demands parallel approaches which allow large numbers of process options to be rapidly assessed. The engineering challenges in achieving this provide the motivation for the proposed work. In this work we used computational fluid dynamics(CFD) analysis to study flow conditions in a gas-liquid contactor which has the potential to be used as a fermenter on a multi-well format. The bioreactor had a working volume of 6.5 mL with the major dimensions equal to those of a single well of a 24-well plate. The 6.5 mL bioreactor was mechanically agitated and aerated by a single sparger placed beneath the bottom impeller. Detailed numerical procedure for solving the governing flow equations is given. The CFD results are combined with population balance equations to establish the size of the bubbles and their distribution in the bioreactor, Power curves with and without aeration are provided based on the simulated results.

  4. LHC@Home: A Volunteer computing system for Massive Numerical Simulations of Beam Dynamics and High Energy Physics Events

    CERN Document Server

    Giovannozzi, M; Høimyr, N; Jones, PL; Karneyeu, A; Marquina, MA; McIntosh, E; Segal, B; Skands, P; Grey, F; Lombraña González, D; Rivkin, L; Zacharov, I

    2012-01-01

    Recently, the LHC@home system has been revived at CERN. It is a volunteer computing system based on BOINC which boosts the available CPU-power in institutional computer centres with the help of individuals that donate the CPU-time of their PCs. Currently two projects are hosted on the system, namely SixTrack and Test4Theory. The first is aimed at performing beam dynamics simulations, while the latter deals with the simulation of high-energy events. In this paper the details of the global system, as well a discussion of the capabilities of each project will be presented.

  5. Dynamics of crystalline acetanilide: Analysis using neutron scattering and computer simulation

    Science.gov (United States)

    Hayward, R. L.; Middendorf, H. D.; Wanderlingh, U.; Smith, J. C.

    1995-04-01

    The unusual temperature dependence of several optical spectroscopic vibrational bands in crystalline acetanilide has been interpreted as providing evidence for dynamic localization. Here we examine the vibrational dynamics of crystalline acetanilide over a spectral range of ˜20-4000 cm-1 using incoherent neutron scattering experiments, phonon normal mode calculations and molecular dynamics simulations. A molecular mechanics energy function is parametrized and used to perform the normal mode analyses in the full configurational space of the crystal i.e., including the intramolecular and intermolecular degrees of freedom. One- and multiphonon incoherent inelastic neutron scattering intensities are calculated from harmonic analyses in the first Brillouin zone and compared with the experimental data presented here. Phonon dispersion relations and mean-square atomic displacements are derived from the harmonic model and compared with data derived from coherent inelastic neutron scattering and neutron and x-ray diffraction. To examine the temperature effects on the vibrations the full, anharmonic potential function is used in molecular dynamics simulations of the crystal at 80, 140, and 300 K. Several, but not all, of the spectral features calculated from the molecular dynamics simulations exhibit temperature-dependent behavior in agreement with experiment. The significance of the results for the interpretation of the optical spectroscopic results and possible improvements to the model are discussed.

  6. On-Track Testing as a Validation Method of Computational Fluid Dynamic Simulations of a Formula SAE Vehicle

    Science.gov (United States)

    Weingart, Robert

    This thesis is about the validation of a computational fluid dynamics simulation of a ground vehicle by means of a low-budget coast-down test. The vehicle is built to the standards of the 2014 Formula SAE rules. It is equipped with large wings in the front and rear of the car; the vertical loads on the tires are measured by specifically calibrated shock potentiometers. The coast-down test was performed on a runway of a local airport and is used to determine vehicle specific coefficients such as drag, downforce, aerodynamic balance, and rolling resistance for different aerodynamic setups. The test results are then compared to the respective simulated results. The drag deviates about 5% from the simulated to the measured results. The downforce numbers show a deviation up to 18% respectively. Moreover, a sensitivity analysis of inlet velocities, ride heights, and pitch angles was performed with the help of the computational simulation.

  7. Dynamics of epiretinal membrane removal off the retinal surface: a computer simulation project.

    Science.gov (United States)

    Dogramaci, Mahmut; Williamson, Tom H

    2013-09-01

    To use a computer simulation to discern the safest angle at which to peel epiretinal membranes. We used ANSYS V.14.1 software to analyse the dynamics involved in membrane removal off the retinal surface. The geometrical values were taken from optical coherence tomography of 30 eyes with epiretinal membranes. A range of Young's modulus values of 0.03, 0.01 and 0.09 MPa were assigned to the epiretinal membrane and to the retina separately. The ratio of maximum shear stress (MSS) recorded at the attachment pegs over that recorded at the membrane (P/E ratio) was determined at nine displacement angles (DA). Mean MSS values recorded at the attachment pegs, epiretinal membrane and retina were significantly different at 0.8668, 0.6091 and 0.0017 Pa consecutively (p<0.05). There was a significant negative linear correlation between DA and MSS recorded at the epiretinal membrane when the Young's modulus for the epiretinal membrane was higher than or equal to that for the attachment pegs and the retina. Nevertheless, there was a significant positive linear correlation between DA and P/E ratio when the Young's modulus for the epiretinal membrane was equal to or lower than that for the attachment pegs and the retina. Attachment pegs appear to be the most likely part to fail (tear) during removal procedures. Changing the direction at which the edge of the membrane is pulled can relocate the MSS within in the tissue complex. Safer and effective removal could be achieved by pulling epiretinal membranes onto themselves at 165° DA.

  8. Coupling a system code with computational fluid dynamics for the simulation of complex coolant reactivity effects

    International Nuclear Information System (INIS)

    Bertolotto, D.

    2011-11-01

    The current doctoral research is focused on the development and validation of a coupled computational tool, to combine the advantages of computational fluid dynamics (CFD) in analyzing complex flow fields and of state-of-the-art system codes employed for nuclear power plant (NPP) simulations. Such a tool can considerably enhance the analysis of NPP transient behavior, e.g. in the case of pressurized water reactor (PWR) accident scenarios such as Main Steam Line Break (MSLB) and boron dilution, in which strong coolant flow asymmetries and multi-dimensional mixing effects strongly influence the reactivity of the reactor core, as described in Chap. 1. To start with, a literature review on code coupling is presented in Chap. 2, together with the corresponding ongoing projects in the international community. Special reference is made to the framework in which this research has been carried out, i.e. the Paul Scherrer Institute's (PSI) project STARS (Steady-state and Transient Analysis Research for the Swiss reactors). In particular, the codes chosen for the coupling, i.e. the CFD code ANSYS CFX V11.0 and the system code US-NRC TRACE V5.0, are part of the STARS codes system. Their main features are also described in Chap. 2. The development of the coupled tool, named CFX/TRACE from the names of the two constitutive codes, has proven to be a complex and broad-based task, and therefore constraints had to be put on the target requirements, while keeping in mind a certain modularity to allow future extensions to be made with minimal efforts. After careful consideration, the coupling was defined to be on-line, parallel and with non-overlapping domains connected by an interface, which was developed through the Parallel Virtual Machines (PVM) software, as described in Chap. 3. Moreover, two numerical coupling schemes were implemented and tested: a sequential explicit scheme and a sequential semi-implicit scheme. Finally, it was decided that the coupling would be single

  9. Quantitative comparison of hemodynamics in simulated and 3D angiography models of cerebral aneurysms by use of computational fluid dynamics.

    Science.gov (United States)

    Saho, Tatsunori; Onishi, Hideo

    2015-07-01

    In this study, we evaluated hemodynamics using simulated models and determined how cerebral aneurysms develop in simulated and patient-specific models based on medical images. Computational fluid dynamics (CFD) was analyzed by use of OpenFOAM software. Flow velocity, stream line, and wall shear stress (WSS) were evaluated in a simulated model aneurysm with known geometry and in a three-dimensional angiographic model. The ratio of WSS at the aneurysm compared with that at the basilar artery was 1:10 in simulated model aneurysms with a diameter of 10 mm and 1:18 in the angiographic model, indicating similar tendencies. Vortex flow occurred in both model aneurysms, and the WSS decreased in larger model aneurysms. The angiographic model provided accurate CFD information, and the tendencies of simulated and angiographic models were similar. These findings indicate that hemodynamic effects are involved in the development of aneurysms.

  10. Design and Simulation of an Air Conditioning Project in a Hospital Based on Computational Fluid Dynamics

    OpenAIRE

    Ding X. R.; Guo Y. Y.; Chen Y. Y.

    2017-01-01

    This study aims to design a novel air cleaning facility which conforms to the current situation in China, and moreover can satisfy our demand on air purification under the condition of poor air quality, as well as discuss the development means of a prototype product. Air conditions in the operating room of a hospital were measured as the research subject of this study. First, a suitable turbulence model and boundary conditions were selected and computational fluid dynamics (CFD) software was ...

  11. Solar cooling. Dynamic computer simulations and parameter variations; Solare Kuehlung. Dynamische Rechnersimulationen und Parametervariationen

    Energy Technology Data Exchange (ETDEWEB)

    Adam, Mario; Lohmann, Sandra [Fachhochschule Duesseldorf (Germany). E2 - Erneuerbare Energien und Energieeffizienz

    2011-05-15

    The research project 'Solar cooling in the Hardware-in-the-Loop-Test' is funded by the BMBF and deals with the modeling of a pilot plant for solar cooling with the 17.5 kW absorption chiller of Yazaki in the simulation environment of MATLAB/ Simulink with the toolboxes Stateflow and CARNOT. Dynamic simulations and parameter variations according to the work-efficient methodology of design of experiments are used to select meaningful system configurations, control strategies and dimensioning of the components. The results of these simulations will be presented and a view of the use of acquired knowledge for the planned laboratory field tests on a hardware-in-the-loop test stand will be given. (orig.)

  12. Computational Fluid Dynamics (CFD) Simulation of Hypersonic Turbine-Based Combined-Cycle (TBCC) Inlet Mode Transition

    Science.gov (United States)

    Slater, John W.; Saunders, John D.

    2010-01-01

    Methods of computational fluid dynamics were applied to simulate the aerodynamics within the turbine flowpath of a turbine-based combined-cycle propulsion system during inlet mode transition at Mach 4. Inlet mode transition involved the rotation of a splitter cowl to close the turbine flowpath to allow the full operation of a parallel dual-mode ramjet/scramjet flowpath. Steady-state simulations were performed at splitter cowl positions of 0deg, -2deg, -4deg, and -5.7deg, at which the turbine flowpath was closed half way. The simulations satisfied one objective of providing a greater understanding of the flow during inlet mode transition. Comparisons of the simulation results with wind-tunnel test data addressed another objective of assessing the applicability of the simulation methods for simulating inlet mode transition. The simulations showed that inlet mode transition could occur in a stable manner and that accurate modeling of the interactions among the shock waves, boundary layers, and porous bleed regions was critical for evaluating the inlet static and total pressures, bleed flow rates, and bleed plenum pressures. The simulations compared well with some of the wind-tunnel data, but uncertainties in both the windtunnel data and simulations prevented a formal evaluation of the accuracy of the simulation methods.

  13. Non-intrusive uncertainty quantification of computational fluid dynamics simulations: notes on the accuracy and efficiency

    Science.gov (United States)

    Zimoń, Małgorzata; Sawko, Robert; Emerson, David; Thompson, Christopher

    2017-11-01

    Uncertainty quantification (UQ) is increasingly becoming an indispensable tool for assessing the reliability of computational modelling. Efficient handling of stochastic inputs, such as boundary conditions, physical properties or geometry, increases the utility of model results significantly. We discuss the application of non-intrusive generalised polynomial chaos techniques in the context of fluid engineering simulations. Deterministic and Monte Carlo integration rules are applied to a set of problems, including ordinary differential equations and the computation of aerodynamic parameters subject to random perturbations. In particular, we analyse acoustic wave propagation in a heterogeneous medium to study the effects of mesh resolution, transients, number and variability of stochastic inputs. We consider variants of multi-level Monte Carlo and perform a novel comparison of the methods with respect to numerical and parametric errors, as well as computational cost. The results provide a comprehensive view of the necessary steps in UQ analysis and demonstrate some key features of stochastic fluid flow systems.

  14. Gain in computational efficiency by vectorization in the dynamic simulation of multi-body systems

    Science.gov (United States)

    Amirouche, F. M. L.; Shareef, N. H.

    1991-01-01

    An improved technique for the identification and extraction of the exact quantities associated with the degrees of freedom at the element as well as the flexible body level is presented. It is implemented in the dynamic equations of motions based on the recursive formulation of Kane et al. (1987) and presented in a matrix form, integrating the concepts of strain energy, the finite-element approach, modal analysis, and reduction of equations. This technique eliminates the CPU intensive matrix multiplication operations in the code's hot spots for the dynamic simulation of the interconnected rigid and flexible bodies. A study of a simple robot with flexible links is presented by comparing the execution times on a scalar machine and a vector-processor with and without vector options. Performance figures demonstrating the substantial gains achieved by the technique are plotted.

  15. Computer simulation and SERR detection of cytochrome c dynamics at SAM-coated electrodes

    International Nuclear Information System (INIS)

    Paggi, Damian Alvarez; Martin, Diego F.; Kranich, Anja; Hildebrandt, Peter; Marti, Marcelo A.; Murgida, Daniel H.

    2009-01-01

    In this paper we present a combined experimental and theoretical study of the heterogeneous electron transfer reaction of cytochrome c electrostatically adsorbed on metal electrodes coated with monolayers of 6-mercaptohexanoic acid. Molecular dynamics simulations and pathways calculations show that adsorption of the protein leads to a broad distribution of orientations and, thus, to a correspondingly broad distribution of electron transfer rate constants due to the orientation-dependence of the electronic coupling parameter. The adsorbed protein exhibits significant mobility and, therefore, the measured reaction rate is predicted to be a convolution of protein dynamics and tunnelling probabilities for each orientation. This prediction is confirmed by time-resolved surface enhanced resonance Raman which allows for the direct monitoring of protein (re-)orientation and electron transfer of the immobilised cytochrome c. The results provide a consistent explanation for the non-exponential distance-independence of electron transfer rates usually observed for proteins immobilized on electrodes.

  16. Computer simulation and SERR detection of cytochrome c dynamics at SAM-coated electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Paggi, Damian Alvarez; Martin, Diego F. [Departamento de Quimica Inorganica, Analitica y Quimica Fisica/INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 2, piso 1, C1428EHA Buenos Aires (Argentina); Kranich, Anja; Hildebrandt, Peter [Institut fuer Chemie, Technische Universitaet Berlin, Str. des 17, Juni 135, Sekr. PC14, D-10623 Berlin (Germany); Marti, Marcelo A. [Departamento de Quimica Inorganica, Analitica y Quimica Fisica/INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 2, piso 1, C1428EHA Buenos Aires (Argentina)], E-mail: marcelo@qi.fcen.uba.ar; Murgida, Daniel H. [Departamento de Quimica Inorganica, Analitica y Quimica Fisica/INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 2, piso 1, C1428EHA Buenos Aires (Argentina)], E-mail: dhmurgida@qi.fcen.uba.ar

    2009-09-01

    In this paper we present a combined experimental and theoretical study of the heterogeneous electron transfer reaction of cytochrome c electrostatically adsorbed on metal electrodes coated with monolayers of 6-mercaptohexanoic acid. Molecular dynamics simulations and pathways calculations show that adsorption of the protein leads to a broad distribution of orientations and, thus, to a correspondingly broad distribution of electron transfer rate constants due to the orientation-dependence of the electronic coupling parameter. The adsorbed protein exhibits significant mobility and, therefore, the measured reaction rate is predicted to be a convolution of protein dynamics and tunnelling probabilities for each orientation. This prediction is confirmed by time-resolved surface enhanced resonance Raman which allows for the direct monitoring of protein (re-)orientation and electron transfer of the immobilised cytochrome c. The results provide a consistent explanation for the non-exponential distance-independence of electron transfer rates usually observed for proteins immobilized on electrodes.

  17. Selection of stationary phase particle geometry using X-ray computed tomography and computational fluid dynamics simulations.

    Science.gov (United States)

    Schmidt, Irma; Minceva, Mirjana; Arlt, Wolfgang

    2012-02-17

    The X-ray computed tomography (CT) is used to determine local parameters related to the column packing homogeneity and hydrodynamics in columns packed with spherically and irregularly shaped particles of same size. The results showed that the variation of porosity and axial dispersion coefficient along the column axis is insignificant, compared to their radial distribution. The methodology of using the data attained by CT measurements to perform a CFD simulation of a batch separation of model binary mixtures, with different concentration and separation factors is demonstrated. The results of the CFD simulation study show that columns packed with spherically shaped particles provide higher yield in comparison to columns packed with irregularly shaped particles only below a certain value of the separation factor. The presented methodology can be used for selecting a suited packing material for a particular separation task. Copyright © 2012 Elsevier B.V. All rights reserved.

  18. COMPUTER DYNAMICS SIMULATION OF DRUG DEPENDENCE THROUGH ARTIFICIAL NEURONAL NETWORK: PEDAGOGICAL AND CLINICAL IMPLICATIONS

    Directory of Open Access Journals (Sweden)

    G. SANTOS

    2008-05-01

    Full Text Available To develop and to evaluate the efficiency of a software able to simulate a virtual patient at different stages of addition was the main goal and challenge of this work. We developed the software in Borland™ Delphi  5®  programming language. Techniques of artificial intelligence, neuronal networks and expert systems, were responsible for modeling the neurobiological structures and mechanisms of the interaction with the drugs used. Dynamical simulation and  hypermedia were designed to increase the software’s interactivity which was able to show graphical information from virtual instrumentation and from realistic functional magnetic resonance imaging display. Early, the program was designed to be used by undergraduate students to improve their neurophysiologic learn, based not only in an interaction of membrane receptors with drugs, but in such a large behavioral simulation. The experimental manipulation of the software was accomplished by: i creating a virtual patient from a normal mood to a behavioral addiction, increasing gradatively: alcohol, opiate or cocaine doses. ii designing an approach to treat the patient, to get total or partial remission of behavioral disorder by combining psychopharmacology and psychotherapy. Integration of dynamic simulation with hypermedia and artificial intelligence has been able to point out behavioral details as tolerance, sensitization and level of addiction to drugs of abuse and so on, turned into a potentially useful tool in the development of teaching activities on several ways, such as education as well clinical skills, in which it could assist patients, families and health care to improve and test their knowledge and skills about different faces supported by drugs dependency. Those features are currently under investigation.

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

    International Nuclear Information System (INIS)

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

    1980-04-01

    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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1980-04-01

    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.

  1. Calculations detailed progression of fire in NPP ALMARAZ through the code computational fire dynamics SIMULATOR

    International Nuclear Information System (INIS)

    Villar Sanchez, T.

    2012-01-01

    (FDS) is an advanced computational model of calculation of simulation of fire that numerically solves the Navier-Stokes equations in each cell of the mesh in each interval of time, having capacity to calculate accurately all those parameters of fire to NUREG-1805 has a limited capacity. The objective of the analysis is to compare the results obtained with the FDS with those obtained from spreadsheets of NUREG-1805 and deal widespread and realistic study of the propagation of a fire in different areas of NPP Almaraz.

  2. Computational fluid dynamic applications

    Energy Technology Data Exchange (ETDEWEB)

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

    2000-04-03

    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.

  3. Reactor physics simulations with coupled Monte Carlo calculation and computational fluid dynamics

    International Nuclear Information System (INIS)

    Seker, V.; Thomas, J.W.; Downar, T.J.

    2007-01-01

    A computational code system based on coupling the Monte Carlo code MCNP5 and the Computational Fluid Dynamics (CFD) code STAR-CD was developed as an audit tool for lower order nuclear reactor calculations. This paper presents the methodology of the developed computer program 'McSTAR'. McSTAR is written in FORTRAN90 programming language and couples MCNP5 and the commercial CFD code STAR-CD. MCNP uses a continuous energy cross section library produced by the NJOY code system from the raw ENDF/B data. A major part of the work was to develop and implement methods to update the cross section library with the temperature distribution calculated by STARCD for every region. Three different methods were investigated and implemented in McSTAR. The user subroutines in STAR-CD are modified to read the power density data and assign them to the appropriate variables in the program and to write an output data file containing the temperature, density and indexing information to perform the mapping between MCNP and STAR-CD cells. Preliminary testing of the code was performed using a 3x3 PWR pin-cell problem. The preliminary results are compared with those obtained from a STAR-CD coupled calculation with the deterministic transport code DeCART. Good agreement in the k eff and the power profile was observed. Increased computational capabilities and improvements in computational methods have accelerated interest in high fidelity modeling of nuclear reactor cores during the last several years. High-fidelity has been achieved by utilizing full core neutron transport solutions for the neutronics calculation and computational fluid dynamics solutions for the thermal-hydraulics calculation. Previous researchers have reported the coupling of 3D deterministic neutron transport method to CFD and their application to practical reactor analysis problems. One of the principal motivations of the work here was to utilize Monte Carlo methods to validate the coupled deterministic neutron transport

  4. Reactor physics simulations with coupled Monte Carlo calculation and computational fluid dynamics

    International Nuclear Information System (INIS)

    Seker, V.; Thomas, J. W.; Downar, T. J.

    2007-01-01

    The interest in high fidelity modeling of nuclear reactor cores has increased over the last few years and has become computationally more feasible because of the dramatic improvements in processor speed and the availability of low cost parallel platforms. In the research here high fidelity, multi-physics analyses was performed by solving the neutron transport equation using Monte Carlo methods and by solving the thermal-hydraulics equations using computational fluid dynamics. A computation tool based on coupling the Monte Carlo code MCNP5 and the Computational Fluid Dynamics (CFD) code STAR-CD was developed as an audit tool for lower order nuclear reactor calculations. This paper presents the methodology of the developed computer program 'McSTAR' along with the verification and validation efforts. McSTAR is written in PERL programming language and couples MCNP5 and the commercial CFD code STAR-CD. MCNP uses a continuous energy cross section library produced by the NJOY code system from the raw ENDF/B data. A major part of the work was to develop and implement methods to update the cross section library with the temperature distribution calculated by STAR-CD for every region. Three different methods were investigated and two of them are implemented in McSTAR. The user subroutines in STAR-CD are modified to read the power density data and assign them to the appropriate variables in the program and to write an output data file containing the temperature, density and indexing information to perform the mapping between MCNP and STAR-CD cells. The necessary input file manipulation, data file generation, normalization and multi-processor calculation settings are all done through the program flow in McSTAR. Initial testing of the code was performed using a single pin cell and a 3X3 PWR pin-cell problem. The preliminary results of the single pin-cell problem are compared with those obtained from a STAR-CD coupled calculation with the deterministic transport code De

  5. Scientific computer simulation review

    International Nuclear Information System (INIS)

    Kaizer, Joshua S.; Heller, A. Kevin; Oberkampf, William L.

    2015-01-01

    Before the results of a scientific computer simulation are used for any purpose, it should be determined if those results can be trusted. Answering that question of trust is the domain of scientific computer simulation review. There is limited literature that focuses on simulation review, and most is specific to the review of a particular type of simulation. This work is intended to provide a foundation for a common understanding of simulation review. This is accomplished through three contributions. First, scientific computer simulation review is formally defined. This definition identifies the scope of simulation review and provides the boundaries of the review process. Second, maturity assessment theory is developed. This development clarifies the concepts of maturity criteria, maturity assessment sets, and maturity assessment frameworks, which are essential for performing simulation review. Finally, simulation review is described as the application of a maturity assessment framework. This is illustrated through evaluating a simulation review performed by the U.S. Nuclear Regulatory Commission. In making these contributions, this work provides a means for a more objective assessment of a simulation’s trustworthiness and takes the next step in establishing scientific computer simulation review as its own field. - Highlights: • We define scientific computer simulation review. • We develop maturity assessment theory. • We formally define a maturity assessment framework. • We describe simulation review as the application of a maturity framework. • We provide an example of a simulation review using a maturity framework

  6. Simulation of solid-liquid flows in a stirred bead mill based on computational fluid dynamics (CFD)

    Science.gov (United States)

    Winardi, S.; Widiyastuti, W.; Septiani, E. L.; Nurtono, T.

    2018-05-01

    The selection of simulation model is an important step in computational fluid dynamics (CFD) to obtain an agreement with experimental work. In addition, computational time and processor speed also influence the performance of the simulation results. Here, we report the simulation of solid-liquid flow in a bead mill using Eulerian model. Multiple Reference Frame (MRF) was also used to model the interaction between moving (shaft and disk) and stationary (chamber exclude shaft and disk) zones. Bead mill dimension was based on the experimental work of Yamada and Sakai (2013). The effect of shaft rotation speed of 1200 and 1800 rpm on the particle distribution and the flow field was discussed. For rotation speed of 1200 rpm, the particles spread evenly throughout the bead mill chamber. On the other hand, for the rotation speed of 1800 rpm, the particles tend to be thrown to the near wall region resulting in the dead zone and found no particle in the center region. The selected model agreed well to the experimental data with average discrepancies less than 10%. Furthermore, the simulation was run without excessive computational cost.

  7. Self-propagating exothermic reaction analysis in Ti/Al reactive films using experiments and computational fluid dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Sen, Seema, E-mail: seema.sen@tu-ilmenau.de [Technical University of Ilmenau, Department of Materials for Electronics, Gustav-Kirchhoff-Str. 5, 98693 Ilmenau (Germany); Niederrhein University of Applied Science, Department of Mechanical and Process Engineering, Reinarzstraße 49, 47805 Krefeld (Germany); Lake, Markus; Kroppen, Norman; Farber, Peter; Wilden, Johannes [Niederrhein University of Applied Science, Department of Mechanical and Process Engineering, Reinarzstraße 49, 47805 Krefeld (Germany); Schaaf, Peter [Technical University of Ilmenau, Department of Materials for Electronics, Gustav-Kirchhoff-Str. 5, 98693 Ilmenau (Germany)

    2017-02-28

    Highlights: • Development of nanoscale Ti/Al multilayer films with 1:1, 1:2 and 1:3 molar ratios. • Characterization of exothermic reaction propagation by experiments and simulation. • The reaction velocity depends on the ignition potentials and molar ratios of the films. • Only 1Ti/3Al films exhibit the unsteady reaction propagation with ripple formation. • CFD simulation shows the time dependent atom mixing and temperature flow during exothermic reaction. - Abstract: This study describes the self-propagating exothermic reaction in Ti/Al reactive multilayer foils by using experiments and computational fluid dynamics simulation. The Ti/Al foils with different molar ratios of 1Ti/1Al, 1Ti/2Al and 1Ti/3Al were fabricated by magnetron sputtering method. Microstructural characteristics of the unreacted and reacted foils were analyzed by using electronic and atomic force microscopes. After an electrical ignition, the influence of ignition potentials on reaction propagation has been experimentally investigated. The reaction front propagates with a velocity of minimum 0.68 ± 0.4 m/s and maximum 2.57 ± 0.6 m/s depending on the input ignition potentials and the chemical compositions. Here, the 1Ti/3Al reactive foil exhibits both steady state and unsteady wavelike reaction propagation. Moreover, the numerical computational fluid dynamics (CFD) simulation shows the time dependent temperature flow and atomic mixing in a nanoscale reaction zone. The CFD simulation also indicates the potentiality for simulating exothermic reaction in the nanoscale Ti/Al foil.

  8. Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations.

    Science.gov (United States)

    Vermorel, Romain; Oulebsir, Fouad; Galliero, Guillaume

    2017-09-14

    The computation of diffusion coefficients in molecular systems ranks among the most useful applications of equilibrium molecular dynamics simulations. However, when dealing with the problem of fluid diffusion through vanishingly thin interfaces, classical techniques are not applicable. This is because the volume of space in which molecules diffuse is ill-defined. In such conditions, non-equilibrium techniques allow for the computation of transport coefficients per unit interface width, but their weak point lies in their inability to isolate the contribution of the different physical mechanisms prone to impact the flux of permeating molecules. In this work, we propose a simple and accurate method to compute the diffusional transport coefficient of a pure fluid through a planar interface from equilibrium molecular dynamics simulations, in the form of a diffusion coefficient per unit interface width. In order to demonstrate its validity and accuracy, we apply our method to the case study of a dilute gas diffusing through a smoothly repulsive single-layer porous solid. We believe this complementary technique can benefit to the interpretation of the results obtained on single-layer membranes by means of complex non-equilibrium methods.

  9. Horizontal Air-Ground Heat Exchanger Performance and Humidity Simulation by Computational Fluid Dynamic Analysis

    Directory of Open Access Journals (Sweden)

    Paolo Maria Congedo

    2016-11-01

    Full Text Available Improving energy efficiency in buildings and promoting renewables are key objectives of European energy policies. Several technological measures are being developed to enhance the energy performance of buildings. Among these, geothermal systems present a huge potential to reduce energy consumption for mechanical ventilation and cooling, but their behavior depending on varying parameters, boundary and climatic conditions is not fully established. In this paper a horizontal air-ground heat exchanger (HAGHE system is studied by the development of a computational fluid dynamics (CFD model. Summer and winter conditions representative of the Mediterranean climate are analyzed to evaluate operation and thermal performance differences. A particular focus is given to humidity variations as this parameter has a major impact on indoor air quality and comfort. Results show the benefits that HAGHE systems can provide in reducing energy consumption in all seasons, in summer when free-cooling can be implemented avoiding post air treatment using heat pumps.

  10. Simulation of quantum computers

    NARCIS (Netherlands)

    De Raedt, H; Michielsen, K; Hams, AH; Miyashita, S; Saito, K; Landau, DP; Lewis, SP; Schuttler, HB

    2001-01-01

    We describe a simulation approach to study the functioning of Quantum Computer hardware. The latter is modeled by a collection of interacting spin-1/2 objects. The time evolution of this spin system maps one-to-one to a quantum program carried out by the Quantum Computer. Our simulation software

  11. Simulation of quantum computers

    NARCIS (Netherlands)

    Raedt, H. De; Michielsen, K.; Hams, A.H.; Miyashita, S.; Saito, K.

    2000-01-01

    We describe a simulation approach to study the functioning of Quantum Computer hardware. The latter is modeled by a collection of interacting spin-1/2 objects. The time evolution of this spin system maps one-to-one to a quantum program carried out by the Quantum Computer. Our simulation software

  12. Computational fluid dynamics simulation of wind-driven inter-unit dispersion around multi-storey buildings: Upstream building effect

    DEFF Research Database (Denmark)

    Ai, Zhengtao; Mak, C.M.; Dai, Y.W.

    2017-01-01

    of such changed airflow patterns on inter-unit dispersion characteristics around a multi-storey building due to wind effect. Computational fluid dynamics (CFD) method in the framework of Reynolds-averaged Navier-stokes modelling was employed to predict the coupled outdoor and indoor airflow field, and the tracer...... gas technique was used to simulate the dispersion of infectious agents between units. Based on the predicted concentration field, a mass conservation based parameter, namely re-entry ratio, was used to evaluate quantitatively the inter-unit dispersion possibilities and thus assess risks along...

  13. DYNAMIC COMPUTER SIMULATION OF CONCRETE ON DIFFERENT LEVELS OF THE MICROSTRUCTURE – PART 2

    Directory of Open Access Journals (Sweden)

    Piet Stroeven

    2011-05-01

    Full Text Available The establishment of an experimental basis for the dependence of a mechanical property on certain structural features (and the associated micro-mechanical properties would require extensive, cumbersome and complicated testing: mechanical testing for defining the very property, quantitative (section image analysis and stereological three-dimensional assessment of the relevant structural features. 'Realistic' simulation of material structure by computer would therefore offer an interesting alternative. This paper introduces the SPACE system (Software Package for the Assessment of Compositional Evolution as the most recent development in this field. It has been developed to assess the composition as well as configuration characteristics of dense random packing situations in opaque materials. This paper presents an introduction to the system and will thereupon highlight by means of illustrative examples of typical applications on different levels of the microstructure the system's capabilities. Although only a single application can be presented in this framework, they all concern areas of major engineering interest.

  14. On computing stress in polymer systems involving multi-body potentials from molecular dynamics simulation

    Science.gov (United States)

    Fu, Yao; Song, Jeong-Hoon

    2014-08-01

    Hardy stress definition has been restricted to pair potentials and embedded-atom method potentials due to the basic assumptions in the derivation of a symmetric microscopic stress tensor. Force decomposition required in the Hardy stress expression becomes obscure for multi-body potentials. In this work, we demonstrate the invariance of the Hardy stress expression for a polymer system modeled with multi-body interatomic potentials including up to four atoms interaction, by applying central force decomposition of the atomic force. The balance of momentum has been demonstrated to be valid theoretically and tested under various numerical simulation conditions. The validity of momentum conservation justifies the extension of Hardy stress expression to multi-body potential systems. Computed Hardy stress has been observed to converge to the virial stress of the system with increasing spatial averaging volume. This work provides a feasible and reliable linkage between the atomistic and continuum scales for multi-body potential systems.

  15. Structure and dynamics of Antarctic fish neuroglobin assessed by computer simulations.

    Science.gov (United States)

    Boron, Ignacio; Russo, Roberta; Boechi, Leonardo; Cheng, C-H Christina; di Prisco, Guido; Estrin, Darío A; Verde, Cinzia; Nadra, Alejandro D

    2011-03-01

    Neuroglobin (Ngb) is a heme protein, highly conserved along evolution, predominantly found in the nervous system. It is upregulated by hypoxia and ischemia and may have a neuroprotective role under hypoxic stress. Although many other roles have been proposed, the physiological function is still unclear. Antarctic icefishes lack hemoglobin and some species also lack myoglobin, but all have Ngb and thus may help the elucidation of Ngb function. We present the first theoretically derived structure of fish Ngb and describe its behavior using molecular dynamics simulations. Specifically, we sequenced and analyzed Ngbs from a colorless-blooded Antarctic icefish species Chaenocephalus aceratus and a related red-blooded species (Dissostichus mawsoni). Both fish Ngbs are 6-coordinated but have some peculiarities that differentiate them from mammalian counterparts: they have extensions in the N and C termini that can interact with the EF loop, and a gap in the alignment that changes the CD-region structure/dynamics that has been found to play a key role in human neuroglobin. Our results suggest that a single mutation between both fish Ngbs is responsible for significant difference in the behavior of the proteins. The functional role of these characteristics is discussed. Copyright © 2011 Wiley Periodicals, Inc.

  16. Parallel reservoir simulator computations

    International Nuclear Information System (INIS)

    Hemanth-Kumar, K.; Young, L.C.

    1995-01-01

    The adaptation of a reservoir simulator for parallel computations is described. The simulator was originally designed for vector processors. It performs approximately 99% of its calculations in vector/parallel mode and relative to scalar calculations it achieves speedups of 65 and 81 for black oil and EOS simulations, respectively on the CRAY C-90

  17. Computer simulation of nonequilibrium processes

    International Nuclear Information System (INIS)

    Wallace, D.C.

    1985-07-01

    The underlying concepts of nonequilibrium statistical mechanics, and of irreversible thermodynamics, will be described. The question at hand is then, how are these concepts to be realize in computer simulations of many-particle systems. The answer will be given for dissipative deformation processes in solids, on three hierarchical levels: heterogeneous plastic flow, dislocation dynamics, an molecular dynamics. Aplication to the shock process will be discussed

  18. Computational Fluid Dynamics based Fault Simulations of a Vertical Axis Wind Turbines

    International Nuclear Information System (INIS)

    Park, Kyoo-seon; Asim, Taimoor; Mishra, Rakesh

    2012-01-01

    Due to depleting fossil fuels and a rapid increase in the fuel prices globally, the search for alternative energy sources is becoming more and more significant. One of such energy source is the wind energy which can be harnessed with the use of wind turbines. The fundamental principle of wind turbines is to convert the wind energy into first mechanical and then into electrical form. The relatively simple operation of such turbines has stirred the researchers to come up with innovative designs for global acceptance and to make these turbines commercially viable. Furthermore, the maintenance of wind turbines has long been a topic of interest. Condition based monitoring of wind turbines is essential to maintain continuous operation of wind turbines. The present work focuses on the difference in the outputs of a vertical axis wind turbine (VAWT) under different operational conditions. A Computational Fluid Dynamics (CFD) technique has been used for various blade configurations of a VAWT. The results indicate that there is significant degradation in the performance output of wind turbines as the number of blades broken or missing from the VAWT increases. The study predicts the faults in the blades of VAWTs by monitoring its output.

  19. Application of computational fluid dynamics (CFD) simulation in a vertical axis wind turbine (VAWT) system

    Science.gov (United States)

    Kao, Jui-Hsiang; Tseng, Po-Yuan

    2018-01-01

    The objective of this paper is to describe the application of CFD (Computational fluid dynamics) technology in the matching of turbine blades and generator to increase the efficiency of a vertical axis wind turbine (VAWT). A VAWT is treated as the study case here. The SST (Shear-Stress Transport) k-ω turbulence model with SIMPLE algorithm method in transient state is applied to solve the T (torque)-N (r/min) curves of the turbine blades at different wind speed. The T-N curves of the generator at different CV (constant voltage) model are measured. Thus, the T-N curves of the turbine blades at different wind speed can be matched by the T-N curves of the generator at different CV model to find the optimal CV model. As the optimal CV mode is selected, the characteristics of the operating points, such as tip speed ratio, revolutions per minute, blade torque, and efficiency, can be identified. The results show that, if the two systems are matched well, the final output power at a high wind speed of 9-10 m/s will be increased by 15%.

  20. Computational fluid dynamics simulations of membrane filtration process adapted for water treatment of aerated sewage lagoons.

    Science.gov (United States)

    Cano, Grégory; Mouahid, Adil; Carretier, Emilie; Guasp, Pascal; Dhaler, Didier; Castelas, Bernard; Moulin, Philippe

    2015-01-01

    The aim of this study is to apply the membrane bioreactor technology in an oxidation ditch in submerged conditions. This new wastewater filtration process will benefit rural areas (membranes developed without support are immersed in an aeration well and work in suction mode. The development of the membrane without support and more precisely the performance of spacers are approached by computational fluid dynamics in order to provide the best compromise between pressure drop/flow velocity and permeate flux. The numerical results on the layout and the membrane modules' geometry in the aeration well indicate that the optimal configuration is to install the membranes horizontally on three levels. Membranes should be connected to each other to a manifold providing a total membrane area of 18 m². Loss rate compared to the theoretical throughput is relatively low (less than 3%). Preliminary data obtained by modeling the lagoon provide access to its hydrodynamics, revealing that recirculation zones can be optimized by making changes in the operating conditions. The experimental validation of these results and taking into account the aeration in the numerical models are underway.

  1. Dynamic simulation of a reboiler

    International Nuclear Information System (INIS)

    Moeck, E.O.; McMorran, P.D.

    1977-07-01

    A hybrid-computer simulation of reboiler dynamics was prepared, comprising models of steam condensation in tubes, heat conduction, steam generation, a surge tank, steam transmission line and flow-control valve. Time and frequency responses were obtained to illustrate the dynamics of this multivariable process. (author)

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

    International Nuclear Information System (INIS)

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

    1980-04-01

    The computer code COMENT used to simulate the effect of temperature, impurities, and pre-existing defects on radiation-induced defect production mechanisms, defect properties, defect migration, and defect stability. This report documents Version IV of COMENT (models, methods, and implementation) and defines current code options. Version IV of COMENT generates only face-centered-cubic (fcc) crystal lattices. However, an effort was made to structure COMENT to allow addition of new options with a minimum of change in the existing version of the code. This document describes the calling program and thirty-two user-defined subroutines. Fourteen subroutines (ALOYORD, DASPKA, DFCT, DSLOAN, DSLOIN, EXPAND, POT1, POT2, POT3, POT4, POT5, POT6, POT7, and THRMAL) are associated with the selection of program options; only a few of these are used in any given analysis. Seven of the other subroutines (CRYSTL, IEAF, INCBOX, LABLE, MINILAT, SPEFORS, and SQUEZ are used to establish a variety of arrays and conditions required for each analysis; most of them are used once in a given calculation. The remaining eleven subroutines (DAMP, DIRECT, IDDEF, NEAF, INBIN, FILBIN, FTBIN, PAC3, UNPAC3, PACF, and UNPACF) are used many times in each calculation; the last eight of these are used many times in each time step during the integration and, therefore, are written in COMPASS (CDC assembly language). The COMPASS subroutines are described in sufficient detail to permit easy conversion to some other assembly language or to FORTRAN

  3. MicroHH 1.0: a computational fluid dynamics code for direct numerical simulation and large-eddy simulation of atmospheric boundary layer flows

    Science.gov (United States)

    van Heerwaarden, Chiel C.; van Stratum, Bart J. H.; Heus, Thijs; Gibbs, Jeremy A.; Fedorovich, Evgeni; Mellado, Juan Pedro

    2017-08-01

    This paper describes MicroHH 1.0, a new and open-source (www.microhh.org) computational fluid dynamics code for the simulation of turbulent flows in the atmosphere. It is primarily made for direct numerical simulation but also supports large-eddy simulation (LES). The paper covers the description of the governing equations, their numerical implementation, and the parameterizations included in the code. Furthermore, the paper presents the validation of the dynamical core in the form of convergence and conservation tests, and comparison of simulations of channel flows and slope flows against well-established test cases. The full numerical model, including the associated parameterizations for LES, has been tested for a set of cases under stable and unstable conditions, under the Boussinesq and anelastic approximations, and with dry and moist convection under stationary and time-varying boundary conditions. The paper presents performance tests showing good scaling from 256 to 32 768 processes. The graphical processing unit (GPU)-enabled version of the code can reach a speedup of more than an order of magnitude for simulations that fit in the memory of a single GPU.

  4. Computational Fluid Dynamic Simulation (CFD and Experimental Study on Wing-external Store Aerodynamic Interference of a Subsonic Fighter Aircraft

    Directory of Open Access Journals (Sweden)

    Tholudin Mat Lazim

    2003-01-01

    Full Text Available The main objective of the present work is to study the effect of an external store on a subsonic fighter aircraft. Generally most modern fighter aircrafts are designed with an external store installation. In this study, a subsonic fighter aircraft model has been manufactured using a computer numerical control machine for the purpose of studying the effect of the aerodynamic interference of the external store on the flow around the aircraft wing. A computational fluid dynamic (CFD simulation was also carried out on the same configuration. Both the CFD and the wind tunnel testing were carried out at a Reynolds number 1.86×105 to ensure that the aerodynamic characteristic can certify that the aircraft will not be face any difficulties in its stability and controllability. Both the experiments and the simulation were carried out at the same Reynolds number in order to verify each other. In the CFD simulation, a commercial CFD code was used to simulate the interference and aerodynamic characteristics of the model. Subsequently, the model together with an external store was tested in a low speed wind tunnel with a test section sized 0.45 m×0.45 m. Measured and computed results for the two-dimensional pressure distribution were satisfactorily comparable. There is only a 19% deviation between pressure distribution measured in wind tunnel testing and the result predicted by the CFD. The result shows that the effect of the external storage is only significant on the lower surface of the wing and almost negligible on the upper surface of the wing. Aerodynamic interference due to the external store was most evident on the lower surface of the wing and almost negligible on the upper surface at a low angle of attack. In addition, the area of influence on the wing surface by the store interference increased as the airspeed increased.

  5. Computational Fluid Dynamics simulations of the Late Pleistocene Lake Bonneville Flood

    Science.gov (United States)

    Abril-Hernández, José M.; Periáñez, Raúl; O'Connor, Jim E.; Garcia-Castellanos, Daniel

    2018-06-01

    At approximately 18.0 ka, pluvial Lake Bonneville reached its maximum level. At its northeastern extent it was impounded by alluvium of the Marsh Creek Fan, which breached at some point north of Red Rock Pass (Idaho), leading to one of the largest floods on Earth. About 5320 km3 of water was discharged into the Snake River drainage and ultimately into the Columbia River. We use a 0D model and a 2D non-linear depth-averaged hydrodynamic model to aid understanding of outflow dynamics, specifically evaluating controls on the amount of water exiting the Lake Bonneville basin exerted by the Red Rock Pass outlet lithology and geometry as well as those imposed by the internal lake geometry of the Bonneville basin. These models are based on field evidence of prominent lake levels, hypsometry and terrain elevations corrected for post-flood isostatic deformation of the lake basin, as well as reconstructions of the topography at the outlet for both the initial and final stages of the flood. Internal flow dynamics in the northern Lake Bonneville basin during the flood were affected by the narrow passages separating the Cache Valley from the main body of Lake Bonneville. This constriction imposed a water-level drop of up to 2.7 m at the time of peak-flow conditions and likely reduced the peak discharge at the lake outlet by about 6%. The modeled peak outlet flow is 0.85·106 m3 s-1. Energy balance calculations give an estimate for the erodibility coefficient for the alluvial Marsh Creek divide of ∼0.005 m y-1 Pa-1.5, at least two orders of magnitude greater than for the underlying bedrock at the outlet. Computing quasi steady-state water flows, water elevations, water currents and shear stresses as a function of the water-level drop in the lake and for the sequential stages of erosion in the outlet gives estimates of the incision rates and an estimate of the outflow hydrograph during the Bonneville Flood: About 18 days would have been required for the outflow to grow from 10

  6. Computational fluid dynamics simulations of the Late Pleistocene Lake Bonneville flood

    Science.gov (United States)

    Abril-Hernández, José M.; Periáñez, Raúl; O'Connor, Jim E.; Garcia-Castellanos, Daniel

    2018-01-01

    At approximately 18.0 ka, pluvial Lake Bonneville reached its maximum level. At its northeastern extent it was impounded by alluvium of the Marsh Creek Fan, which breached at some point north of Red Rock Pass (Idaho), leading to one of the largest floods on Earth. About 5320 km3 of water was discharged into the Snake River drainage and ultimately into the Columbia River. We use a 0D model and a 2D non-linear depth-averaged hydrodynamic model to aid understanding of outflow dynamics, specifically evaluating controls on the amount of water exiting the Lake Bonneville basin exerted by the Red Rock Pass outlet lithology and geometry as well as those imposed by the internal lake geometry of the Bonneville basin. These models are based on field evidence of prominent lake levels, hypsometry and terrain elevations corrected for post-flood isostatic deformation of the lake basin, as well as reconstructions of the topography at the outlet for both the initial and final stages of the flood. Internal flow dynamics in the northern Lake Bonneville basin during the flood were affected by the narrow passages separating the Cache Valley from the main body of Lake Bonneville. This constriction imposed a water-level drop of up to 2.7 m at the time of peak-flow conditions and likely reduced the peak discharge at the lake outlet by about 6%. The modeled peak outlet flow is 0.85·106 m3 s−1. Energy balance calculations give an estimate for the erodibility coefficient for the alluvial Marsh Creek divide of ∼0.005 m y−1 Pa−1.5, at least two orders of magnitude greater than for the underlying bedrock at the outlet. Computing quasi steady-state water flows, water elevations, water currents and shear stresses as a function of the water-level drop in the lake and for the sequential stages of erosion in the outlet gives estimates of the incision rates and an estimate of the outflow hydrograph during the Bonneville Flood: About 18 days would have been required for the

  7. Experimental Testing and Computational Fluid Dynamics Simulation of Maple Seeds and Performance Analysis as a Wind Turbine

    Science.gov (United States)

    Holden, Jacob R.

    Descending maple seeds generate lift to slow their fall and remain aloft in a blowing wind; have the wings of these seeds evolved to descend as slowly as possible? A unique energy balance equation, experimental data, and computational fluid dynamics simulations have all been developed to explore this question from a turbomachinery perspective. The computational fluid dynamics in this work is the first to be performed in the relative reference frame. Maple seed performance has been analyzed for the first time based on principles of wind turbine analysis. Application of the Betz Limit and one-dimensional momentum theory allowed for empirical and computational power and thrust coefficients to be computed for maple seeds. It has been determined that the investigated species of maple seeds perform near the Betz limit for power conversion and thrust coefficient. The power coefficient for a maple seed is found to be in the range of 48-54% and the thrust coefficient in the range of 66-84%. From Betz theory, the stream tube area expansion of the maple seed is necessary for power extraction. Further investigation of computational solutions and mechanical analysis find three key reasons for high maple seed performance. First, the area expansion is driven by maple seed lift generation changing the fluid momentum and requiring area to increase. Second, radial flow along the seed surface is promoted by a sustained leading edge vortex that centrifuges low momentum fluid outward. Finally, the area expansion is also driven by the spanwise area variation of the maple seed imparting a radial force on the flow. These mechanisms result in a highly effective device for the purpose of seed dispersal. However, the maple seed also provides insight into fundamental questions about how turbines can most effectively change the momentum of moving fluids in order to extract useful power or dissipate kinetic energy.

  8. Urban Flow and Pollutant Dispersion Simulation with Multi-scale coupling of Meteorological Model with Computational Fluid Dynamic Analysis

    Science.gov (United States)

    Liu, Yushi; Poh, Hee Joo

    2014-11-01

    The Computational Fluid Dynamics analysis has become increasingly important in modern urban planning in order to create highly livable city. This paper presents a multi-scale modeling methodology which couples Weather Research and Forecasting (WRF) Model with open source CFD simulation tool, OpenFOAM. This coupling enables the simulation of the wind flow and pollutant dispersion in urban built-up area with high resolution mesh. In this methodology meso-scale model WRF provides the boundary condition for the micro-scale CFD model OpenFOAM. The advantage is that the realistic weather condition is taken into account in the CFD simulation and complexity of building layout can be handled with ease by meshing utility of OpenFOAM. The result is validated against the Joint Urban 2003 Tracer Field Tests in Oklahoma City and there is reasonably good agreement between the CFD simulation and field observation. The coupling of WRF- OpenFOAM provide urban planners with reliable environmental modeling tool in actual urban built-up area; and it can be further extended with consideration of future weather conditions for the scenario studies on climate change impact.

  9. GENESIS 1.1: A hybrid-parallel molecular dynamics simulator with enhanced sampling algorithms on multiple computational platforms.

    Science.gov (United States)

    Kobayashi, Chigusa; Jung, Jaewoon; Matsunaga, Yasuhiro; Mori, Takaharu; Ando, Tadashi; Tamura, Koichi; Kamiya, Motoshi; Sugita, Yuji

    2017-09-30

    GENeralized-Ensemble SImulation System (GENESIS) is a software package for molecular dynamics (MD) simulation of biological systems. It is designed to extend limitations in system size and accessible time scale by adopting highly parallelized schemes and enhanced conformational sampling algorithms. In this new version, GENESIS 1.1, new functions and advanced algorithms have been added. The all-atom and coarse-grained potential energy functions used in AMBER and GROMACS packages now become available in addition to CHARMM energy functions. The performance of MD simulations has been greatly improved by further optimization, multiple time-step integration, and hybrid (CPU + GPU) computing. The string method and replica-exchange umbrella sampling with flexible collective variable choice are used for finding the minimum free-energy pathway and obtaining free-energy profiles for conformational changes of a macromolecule. These new features increase the usefulness and power of GENESIS for modeling and simulation in biological research. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  10. Co-simulation of building energy simulation and computational fluid dynamics for whole-building heat, air and moisture engineering

    NARCIS (Netherlands)

    Mirsadeghi, M.

    2011-01-01

    Building performance simulation (BPS) is widely applied to analyse heat, air and moisture (HAM) related issues in the indoor environment such as energy consumption, thermal comfort, condensation and mould growth. The uncertainty associated with such simulations can be high, and incorrect simulation

  11. Simulating chemistry using quantum computers.

    Science.gov (United States)

    Kassal, Ivan; Whitfield, James D; Perdomo-Ortiz, Alejandro; Yung, Man-Hong; Aspuru-Guzik, Alán

    2011-01-01

    The difficulty of simulating quantum systems, well known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.

  12. Simulation of Main Plasma Parameters of a Cylindrical Asymmetric Capacitively Coupled Plasma Micro-Thruster using Computational Fluid Dynamics

    Directory of Open Access Journals (Sweden)

    Amelia eGreig

    2015-01-01

    Full Text Available Computational fluid dynamics (CFD simulations of a radio-frequency (13.56 MHz electro-thermal capacitively coupled plasma (CCP micro-thruster have been performed using the commercial CFD-ACE+ package. Standard operating conditions of a 10 W, 1.5 Torr argon discharge were used to compare with previously obtained experimental results for validation. Results show that the driving force behind plasma production within the thruster is ion-induced secondary electrons ejected from the surface of the discharge tube, accelerated through the sheath to electron temperatures up to 33.5 eV. The secondary electron coefficient was varied to determine the effect on the discharge, with results showing that full breakdown of the discharge did not occur for coefficients coefficients less than or equal to 0.01.

  13. Molecular dynamics computer simulation study of Pd{sub n} (n=13, 19, 38 and 55) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Karabacak, M [Afyon Kocatepe University, Department of Physics, Afyon (Turkey); Oezcelik, S [Gazi University, Department of Physics, Ankara (Turkey); Guevenc, Z B [Cankaya University, Department of Electronics and Communication Engineering, Ankara (Turkey)

    2002-07-01

    Using constant-energy molecular dynamics and thermal quenching simulations, we have studied minimum-energy structures and energetics, Pd{sub n} (n=13, 19, 38, and 55) clusters employing the Voter and Chen's version of parameterisation of the embedded-atom potential surface. Isomer statistics for Pdn ( n = 13 and 19 ) is obtained from 10000 initial independent configurations, which have been generated along high-energy trajectories (chosen energy values are high enough to melt the clusters). The thermal quenching technique is employed to remove the internal kinetic energy of the clusters. The locally stable isomers are separated from metastable ones. Probabilities belonging to sampling the basins of attractions of each isomers are computed, and then, isomers' energy spectra are analyzed.

  14. A molecular dynamics computer simulation of the time dependence of surface damage production in ion irradiated metal targets

    International Nuclear Information System (INIS)

    Webb, R.P.; Harrison, D.E.

    1984-01-01

    Molecular dynamics computer simulations have been used to study the development of ion-induced cascades in the surface region of an initially perfect single crystal metal target. A 16 mm movie has been produced to show the temporal progress of individual cascades. The cascades can then be seen to be formed from a few high energy primary knock-on initiated replacement collision sequences which overlap to form the more usual interpretation of a mature collision cascade. However, it is before the collision cascade has matured, and while the replacement sequences are spreading, that the majority of atoms (> 80%) are ejected. These qualitative observations are also upheld more quantatively in a global average, over many cascades, of the ejection time of each atom. This gives rise to the appearance of a statistical ejection front which propagates radially outwards, from the impact point on the crystal surface, with a well defined velocity. (author)

  15. Improving the mixing performances of rice straw anaerobic digestion for higher biogas production by computational fluid dynamics (CFD) simulation.

    Science.gov (United States)

    Shen, Fei; Tian, Libin; Yuan, Hairong; Pang, Yunzhi; Chen, Shulin; Zou, Dexun; Zhu, Baoning; Liu, Yanping; Li, Xiujin

    2013-10-01

    As a lignocellulose-based substrate for anaerobic digestion, rice straw is characterized by low density, high water absorbability, and poor fluidity. Its mixing performances in digestion are completely different from traditional substrates such as animal manures. Computational fluid dynamics (CFD) simulation was employed to investigate mixing performances and determine suitable stirring parameters for efficient biogas production from rice straw. The results from CFD simulation were applied in the anaerobic digestion tests to further investigate their reliability. The results indicated that the mixing performances could be improved by triple impellers with pitched blade, and complete mixing was easily achieved at the stirring rate of 80 rpm, as compared to 20-60 rpm. However, mixing could not be significantly improved when the stirring rate was further increased from 80 to 160 rpm. The simulation results agreed well with the experimental results. The determined mixing parameters could achieve the highest biogas yield of 370 mL (g TS)(-1) (729 mL (g TS(digested))(-1)) and 431 mL (g TS)(-1) (632 mL (g TS(digested))(-1)) with the shortest technical digestion time (T 80) of 46 days. The results obtained in this work could provide useful guides for the design and operation of biogas plants using rice straw as substrates.

  16. A computationally fast, reduced model for simulating landslide dynamics and tsunamis generated by landslides in natural terrains

    Science.gov (United States)

    Mohammed, F.

    2016-12-01

    Landslide hazards such as fast-moving debris flows, slow-moving landslides, and other mass flows cause numerous fatalities, injuries, and damage. Landslide occurrences in fjords, bays, and lakes can additionally generate tsunamis with locally extremely high wave heights and runups. Two-dimensional depth-averaged models can successfully simulate the entire lifecycle of the three-dimensional landslide dynamics and tsunami propagation efficiently and accurately with the appropriate assumptions. Landslide rheology is defined using viscous fluids, visco-plastic fluids, and granular material to account for the possible landslide source materials. Saturated and unsaturated rheologies are further included to simulate debris flow, debris avalanches, mudflows, and rockslides respectively. The models are obtained by reducing the fully three-dimensional Navier-Stokes equations with the internal rheological definition of the landslide material, the water body, and appropriate scaling assumptions to obtain the depth-averaged two-dimensional models. The landslide and tsunami models are coupled to include the interaction between the landslide and the water body for tsunami generation. The reduced models are solved numerically with a fast semi-implicit finite-volume, shock-capturing based algorithm. The well-balanced, positivity preserving algorithm accurately accounts for wet-dry interface transition for the landslide runout, landslide-water body interface, and the tsunami wave flooding on land. The models are implemented as a General-Purpose computing on Graphics Processing Unit-based (GPGPU) suite of models, either coupled or run independently within the suite. The GPGPU implementation provides up to 1000 times speedup over a CPU-based serial computation. This enables simulations of multiple scenarios of hazard realizations that provides a basis for a probabilistic hazard assessment. The models have been successfully validated against experiments, past studies, and field data

  17. Computational Fluid Dynamics

    International Nuclear Information System (INIS)

    Myeong, Hyeon Guk

    1999-06-01

    This book deals with computational fluid dynamics with basic and history of numerical fluid dynamics, introduction of finite volume method using one-dimensional heat conduction equation, solution of two-dimensional heat conduction equation, solution of Navier-Stokes equation, fluid with heat transport, turbulent flow and turbulent model, Navier-Stokes solution by generalized coordinate system such as coordinate conversion, conversion of basic equation, program and example of calculation, application of abnormal problem and high speed solution of numerical fluid dynamics.

  18. Computer Modeling and Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Pronskikh, V. S. [Fermilab

    2014-05-09

    Verification and validation of computer codes and models used in simulation are two aspects of the scientific practice of high importance and have recently been discussed by philosophers of science. While verification is predominantly associated with the correctness of the way a model is represented by a computer code or algorithm, validation more often refers to model’s relation to the real world and its intended use. It has been argued that because complex simulations are generally not transparent to a practitioner, the Duhem problem can arise for verification and validation due to their entanglement; such an entanglement makes it impossible to distinguish whether a coding error or model’s general inadequacy to its target should be blamed in the case of the model failure. I argue that in order to disentangle verification and validation, a clear distinction between computer modeling (construction of mathematical computer models of elementary processes) and simulation (construction of models of composite objects and processes by means of numerical experimenting with them) needs to be made. Holding on to that distinction, I propose to relate verification (based on theoretical strategies such as inferences) to modeling and validation, which shares the common epistemology with experimentation, to simulation. To explain reasons of their intermittent entanglement I propose a weberian ideal-typical model of modeling and simulation as roles in practice. I suggest an approach to alleviate the Duhem problem for verification and validation generally applicable in practice and based on differences in epistemic strategies and scopes

  19. Computer Simulation Western

    International Nuclear Information System (INIS)

    Rasmussen, H.

    1992-01-01

    Computer Simulation Western is a unit within the Department of Applied Mathematics at the University of Western Ontario. Its purpose is the development of computational and mathematical methods for practical problems in industry and engineering and the application and marketing of such methods. We describe the unit and our efforts at obtaining research and development grants. Some representative projects will be presented and future plans discussed. (author)

  20. Accelerator simulation using computers

    International Nuclear Information System (INIS)

    Lee, M.; Zambre, Y.; Corbett, W.

    1992-01-01

    Every accelerator or storage ring system consists of a charged particle beam propagating through a beam line. Although a number of computer programs exits that simulate the propagation of a beam in a given beam line, only a few provide the capabilities for designing, commissioning and operating the beam line. This paper shows how a ''multi-track'' simulation and analysis code can be used for these applications

  1. Advanced computers and simulation

    International Nuclear Information System (INIS)

    Ryne, R.D.

    1993-01-01

    Accelerator physicists today have access to computers that are far more powerful than those available just 10 years ago. In the early 1980's, desktop workstations performed less one million floating point operations per second (Mflops), and the realized performance of vector supercomputers was at best a few hundred Mflops. Today vector processing is available on the desktop, providing researchers with performance approaching 100 Mflops at a price that is measured in thousands of dollars. Furthermore, advances in Massively Parallel Processors (MPP) have made performance of over 10 gigaflops a reality, and around mid-decade MPPs are expected to be capable of teraflops performance. Along with advances in MPP hardware, researchers have also made significant progress in developing algorithms and software for MPPS. These changes have had, and will continue to have, a significant impact on the work of computational accelerator physicists. Now, instead of running particle simulations with just a few thousand particles, we can perform desktop simulations with tens of thousands of simulation particles, and calculations with well over 1 million particles are being performed on MPPs. In the area of computational electromagnetics, simulations that used to be performed only on vector supercomputers now run in several hours on desktop workstations, and researchers are hoping to perform simulations with over one billion mesh points on future MPPs. In this paper we will discuss the latest advances, and what can be expected in the near future, in hardware, software and applications codes for advanced simulation of particle accelerators

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

    Science.gov (United States)

    Beneš, Petr; Kollárik, Róbert

    2011-12-01

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

  3. Molecular dynamics simulations

    International Nuclear Information System (INIS)

    Alder, B.J.

    1985-07-01

    The molecular dynamics computer simulation discovery of the slow decay of the velocity autocorrelation function in fluids is briefly reviewed in order to contrast that long time tail with those observed for the stress autocorrelation function in fluids and the velocity autocorrelation function in the Lorentz gas. For a non-localized particle in the Lorentz gas it is made plausible that even if it behaved quantum mechanically its long time tail would be the same as the classical one. The generalization of Fick's law for diffusion for the Lorentz gas, necessary to avoid divergences due to the slow decay of correlations, is presented. For fluids, that generalization has not yet been established, but the region of validity of generalized hydrodynamics is discussed. 20 refs., 5 figs

  4. Computational fluid dynamics simulations of blood flow regularized by 3D phase contrast MRI

    DEFF Research Database (Denmark)

    Rispoli, Vinicius C; Nielsen, Jon; Nayak, Krishna S

    2015-01-01

    BACKGROUND: Phase contrast magnetic resonance imaging (PC-MRI) is used clinically for quantitative assessment of cardiovascular flow and function, as it is capable of providing directly-measured 3D velocity maps. Alternatively, vascular flow can be estimated from model-based computation fluid dyn...

  5. Exploring Interactive and Dynamic Simulations Using a Computer Algebra System in an Advanced Placement Chemistry Course

    Science.gov (United States)

    Matsumoto, Paul S.

    2014-01-01

    The article describes the use of Mathematica, a computer algebra system (CAS), in a high school chemistry course. Mathematica was used to generate a graph, where a slider controls the value of parameter(s) in the equation; thus, students can visualize the effect of the parameter(s) on the behavior of the system. Also, Mathematica can show the…

  6. Computational fluid dynamics simulations of flow and concentration polarization in forward osmosis membrane systems

    DEFF Research Database (Denmark)

    Gruber, M.F.; Johnson, C.J.; Tang, C.Y.

    2011-01-01

    is inspired by previously published CFD models for pressure-driven systems and the general analytical theory for flux modeling in asymmetric membranes. Simulations reveal a non-negligible external concentration polarization on the porous support, even when accounting for high cross-flow velocity and slip...

  7. Application of computational fluid dynamics in building performance simulation for the outdoor environment: an overview

    NARCIS (Netherlands)

    Blocken, B.J.E.; Stathopoulos, T.; Carmeliet, J.; Hensen, J.L.M.

    2011-01-01

    This paper provides an overview of the application of CFD in building performance simulation for the outdoor environment, focused on four topics: (1) pedestrian wind environment around buildings, (2) wind-driven rain on building facades, (3) convective heat transfer coefficients at exterior building

  8. Computational simulator of robotic manipulators

    International Nuclear Information System (INIS)

    Leal, Alexandre S.; Campos, Tarcisio P.R.

    1995-01-01

    Robotic application for industrial plants is discussed and a computational model for a mechanical manipulator of three links is presented. A neural network feed-forward type has been used to model the dynamic control of the manipulator. A graphic interface was developed in C programming language as a virtual world in order to visualize and simulate the arm movements handling radioactive waste environment. (author). 7 refs, 5 figs

  9. Computer simulation of yielding supports under static and short-term dynamic load

    Directory of Open Access Journals (Sweden)

    Kumpyak Oleg

    2018-01-01

    Full Text Available Dynamic impacts that became frequent lately cause large human and economic losses, and their prevention methods are not always effective and reasonable. The given research aims at studying the way of enhancing explosion safety of building structures by means of yielding supports. The paper presents results of numerical studies of strength and deformation property of yielding supports in the shape of annular tubes under static and short-term dynamic loading. The degree of influence of yielding supports was assessed taking into account three peculiar stages of deformation: elastic; elasto-plastic; and elasto-plastic with hardening. The methodology for numerical studies performance was described using finite element analysis with program software Ansys Mechanical v17.2. It was established that rigidity of yielding supports influences significantly their stress-strain state. The research determined that with the increase in deformable elements rigidity dependence between load and deformation of the support in elastic and plastic stages have linear character. Significant reduction of the dynamic response and increase in deformation time of yielding supports were observed due to increasing the plastic component. Therefore, it allows assuming on possibility of their application as supporting units in RC beams.

  10. Computer Simulation of Reading.

    Science.gov (United States)

    Leton, Donald A.

    In recent years, coding and decoding have been claimed to be the processes for converting one language form to another. But there has been little effort to locate these processes in the human learner or to identify the nature of the internal codes. Computer simulation of reading is useful because the similarities in the human reception and…

  11. The Potential of Computational Fluid Dynamics Simulation on Serial Monitoring of Hemodynamic Change in Type B Aortic Dissection

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Simon C. H., E-mail: simonyu@cuhk.edu.hk; Liu, Wen [The Chinese University of Hong Kong, Department of Imaging and Interventional Radiology, Prince of Wales Hospital (Hong Kong); Wong, Randolph H. L.; Underwood, Malcolm [The Chinese University of Hong Kong, Division of Cardiothoracic Surgery, Department of Surgery, Prince of Wales Hospital (Hong Kong); Wang, Defeng [The Chinese University of Hong Kong, Department of Imaging and Interventional Radiology, Prince of Wales Hospital (Hong Kong)

    2016-08-15

    PurposeWe aimed to assess the potential of computational fluid dynamics simulation (CFD) in detecting changes in pressure and flow velocity in response to morphological changes in type B aortic dissection.Materials and MethodsPressure and velocity in four morphological models of type B aortic dissection before and after closure of the entry tear were calculated with CFD and analyzed for changes among the different scenarios. The control model (Model 1) was patient specific and built from the DICOM data of CTA, which bore one entry tear and three re-entry tears. Models 2–4 were modifications of Model 1, with two re-entry tears less in Model 2, one re-entry tear more in Model 3, and a larger entry tear in Model 4.ResultsThe pressure and velocity pertaining to each of the morphological models were unique. Changes in pressure and velocity findings were accountable by the changes in morphological features of the different models. There was no blood flow in the false lumen across the entry tear after its closure, the blood flow direction across the re-entry tears was reversed after closure of the entry tear.ConclusionCFD simulation is probably useful to detect hemodynamic changes in the true and false lumens of type B aortic dissection in response to morphological changes, it may potentially be developed into a non-invasive and patient-specific tool for serial monitoring of hemodynamic changes of type B aortic dissection before and after treatment.

  12. Analysis of Chlorine Gas Incident Simulation and Dispersion Within a Complex and Populated Urban Area Via Computation Fluid Dynamics

    Directory of Open Access Journals (Sweden)

    Eslam Kashi

    2015-04-01

    Full Text Available In some instances, it is inevitable that large amounts of potentially hazardous chemicals like chlorine gas are stored and used in facilities in densely populated areas. In such cases, all safety issues must be carefully considered. To reach this goal, it is important to have accurate information concerning chlorine gas behaviors and how it is dispersed in dense urban areas. Furthermore, maintaining adequate air movement and the ability to purge ambient from potential toxic and dangerous chemicals like chlorine gas could be helpful. These are among the most important actions to be taken toward the improvement of safety in a big metropolis like Tehran. This paper investigates and analyzes chlorine gas leakage scenarios, including its dispersion and natural air ventilation  effects on how it might be geographically spread in a city, using computational  fluid dynamic (CFD. Simulations of possible hazardous events and solutions for preventing or reducing their probability are presented to gain a better insight into the incidents. These investigations are done by considering hypothetical scenarios which consist of chlorine gas leakages from pipelines or storage tanks under different conditions. These CFD simulation results are used to investigate and analyze chlorine gas behaviors, dispersion, distribution, accumulation, and other possible hazards by means of a simplified CAD model of an urban area near a water-treatment facility. Possible hazards as well as some prevention and post incident solutions are also suggested.

  13. Computational study of the activity, dynamics, energetics and conformations of insulin analogues using molecular dynamics simulations: Application to hyperinsulinemia and the critical residue B26

    Directory of Open Access Journals (Sweden)

    Anastasios Papaioannou

    2017-09-01

    Full Text Available Due to the increasing prevalence of diabetes, finding therapeutic analogues for insulin has become an urgent issue. While many experimental studies have been performed towards this end, they have limited scope to examine all aspects of the effect of a mutation. Computational studies can help to overcome these limitations, however, relatively few studies that focus on insulin analogues have been performed to date. Here, we present a comprehensive computational study of insulin analogues—three mutant insulins that have been identified with hyperinsulinemia and three mutations on the critical B26 residue that exhibit similar binding affinity to the insulin receptor—using molecular dynamics simulations with the aim of predicting how mutations of insulin affect its activity, dynamics, energetics and conformations. The time evolution of the conformers is studied in long simulations. The probability density function and potential of mean force calculations are performed on each insulin analogue to unravel the effect of mutations on the dynamics and energetics of insulin activation. Our conformational study can decrypt the key features and molecular mechanisms that are responsible for an enhanced or reduced activity of an insulin analogue. We find two key results: 1 hyperinsulinemia may be due to the drastically reduced activity (and binding affinity of the mutant insulins. 2 Y26BS and Y26BE are promising therapeutic candidates for insulin as they are more active than WT-insulin. The analysis in this work can be readily applied to any set of mutations on insulin to guide development of more effective therapeutic analogues.

  14. Computer simulation of liquid crystals

    International Nuclear Information System (INIS)

    McBride, C.

    1999-01-01

    Molecular dynamics simulation performed on modern computer workstations provides a powerful tool for the investigation of the static and dynamic characteristics of liquid crystal phases. In this thesis molecular dynamics computer simulations have been performed for two model systems. Simulations of 4,4'-di-n-pentyl-bibicyclo[2.2.2]octane demonstrate the growth of a structurally ordered phase directly from an isotropic fluid. This is the first time that this has been achieved for an atomistic model. The results demonstrate a strong coupling between orientational ordering and molecular shape, but indicate that the coupling between molecular conformational changes and molecular reorientation is relatively weak. Simulations have also been performed for a hybrid Gay-Berne/Lennard-Jones model resulting in thermodynamically stable nematic and smectic phases. Frank elastic constants have been calculated for the nematic phase formed by the hybrid model through analysis of the fluctuations of the nematic director, giving results comparable with those found experimentally. Work presented in this thesis also describes the parameterization of the torsional potential of a fragment of a dimethyl siloxane polymer chain, disiloxane diol (HOMe 2 Si) 2 O, using ab initio quantum mechanical calculations. (author)

  15. COMPUTER SIMULATION OF LOCAL MOBILITY IN DENDRIMERS WITH ASYMMETRIC BRANCHING BY BROWNIAN DYNAMICS METHOD

    Directory of Open Access Journals (Sweden)

    O. V. Shavykin

    2016-09-01

    Full Text Available The Brownian dynamics method has been used to study the effect of the branching asymmetry on the local orientational mobility of segments and bonds in dendrimers in good solvent. “Coarse-grained” models of flexible dendrimers with different branching symmetry but with the same average segment length were considered. The frequency dependences of the rate of the spin-lattice relaxation nuclear magnetic resonance (NMR [1/T1H(H] for segments or bonds located at different distances from terminal monomers were calculated. After the exclusion of the contribution of the overall dendrimer rotation the position of the maxima of the frequency dependences [1/T1H(ωH] for different segments with the same length doesn’t depend on their location inside a dendrimer both for phantom models and for models with excluded volume interactions. This effect doesn’t depend also on the branching symmetry, but the position of the maximum [1/T1H(ωH] is determined by the segment length. For bonds inside segments the positions of the maximum [1/T1H(ωH] coincide for all models considered. Therefore, the obtained earlier conclusion about the weak influence of the excluded volume interactions on the local dynamics in the flexible symmetric dendrimers can be generalized for dendrimers with an asymmetric branching.

  16. Computational Fluid Dynamic Simulation of Single Bubble Growth under High-Pressure Pool Boiling Conditions

    Directory of Open Access Journals (Sweden)

    Janani Murallidharan

    2016-08-01

    Full Text Available Component-scale modeling of boiling is predominantly based on the Eulerian–Eulerian two-fluid approach. Within this framework, wall boiling is accounted for via the Rensselaer Polytechnic Institute (RPI model and, within this model, the bubble is characterized using three main parameters: departure diameter (D, nucleation site density (N, and departure frequency (f. Typically, the magnitudes of these three parameters are obtained from empirical correlations. However, in recent years, efforts have been directed toward mechanistic modeling of the boiling process. Of the three parameters mentioned above, the departure diameter (D is least affected by the intrinsic uncertainties of the nucleate boiling process. This feature, along with its prominence within the RPI boiling model, has made it the primary candidate for mechanistic modeling ventures. Mechanistic modeling of D is mostly carried out through solving of force balance equations on the bubble. Forces incorporated in these equations are formulated as functions of the radius of the bubble and have been developed for, and applied to, low-pressure conditions only. Conversely, for high-pressure conditions, no mechanistic information is available regarding the growth rates of bubbles and the forces acting on them. In this study, we use direct numerical simulation coupled with an interface tracking method to simulate bubble growth under high (up to 45 bar pressure, to obtain the kind of mechanistic information required for an RPI-type approach. In this study, we compare the resulting bubble growth rate curves with predictions made with existing experimental data.

  17. Computational fluid dynamics simulation of a single cylinder research engine working with biodiesel

    Directory of Open Access Journals (Sweden)

    Moldovanu Dan

    2013-01-01

    Full Text Available The main objective of the paper is to present the results of the CFD simulation of a DI single cylinder engine using diesel, biodiesel, or different mixture proportions of diesel and biodiesel and compare the results to a test bed measurement in the same functioning point. The engine used for verifying the results of the simulation is a single cylinder research engine from AVL with an open ECU, so that the injection timings and quantities can be controlled and analyzed. In Romania, until the year 2020 all the fuel stations are obliged to have mixtures of at least 10% biodiesel in diesel [14]. The main advantages using mixtures of biofuels in diesel are: the fact that biodiesel is not harmful to the environment; in order to use biodiesel in your engine no modifications are required; the price of biodiesel is smaller than diesel and also if we compare biodiesel production to the classic petroleum based diesel production, it is more energy efficient; biodiesel assures more lubrication to the engine so the life of the engine is increased; biodiesel is a sustainable fuel; using biodiesel helps maintain the environment and it keeps the people more healthy [1-3].

  18. Computer simulation of inner magnetospheric dynamics for the magnetic storm of July 29, 1977

    International Nuclear Information System (INIS)

    Wolf, R.A.; Harel, M.; Spiro, R.W.; Voigt, G.; Reiff, P.H.; Chen, C.

    1982-01-01

    We present preliminary results of applying the Rice convection model to the early main phase of the magnetic storm of July 29, 1977. The computer model self-consistently computes electric fields and currents, as well as plasma distributions and velocities, in the inner-magnetosphere/ionosphere system. In the equatorial plane, the region modeled includes geocentric distances less than about the magnetopause standoff distance. Particle loss, parallel electric fields, and neutral winds are neglected. On the basis of solar wind parameters and the AL index as input, the model predicts the injection of plasma-sheet plasma to form a substantial storm time ring current. The total strength of the model-predicted ring current agrees accurately with the observed Dst index. Comparison of the model results with electric fields and Birkeland currents measured by S3-3 shows qualitative agreement but interesting quantitative discrepancies. During this event, region 1 currents, which in standard convection theory would connect to the outer magnetosphere, are observed as low as 60 0 invariant latitude at dawn and dusk. We examine the possibility that the magnetic field might be so highly inflated that 60 0 field lines extend to the outer magnetosphere. In the model, distortion of the inner edge of the plasma sheet by the magnetospheric compression associated with the sudden commencement temporarily disturbs the normal Birkeland-current pattern. The normal tendency for the plasma sheet's inner edge to shield low L alues from the convection electric field is also temporarily disrupted. Normal Birkeland currents and shielding reassert themselves after about an hour. Time-integrated Joule heating in the model ionosphere over the first 5.5 hours of the storm main phase is about half the increase in model ring-current energy

  19. Quantifying Hyporheic Exchanges in a Large Scale River Reach Using Coupled 3-D Surface and Subsurface Computational Fluid Dynamics Simulations.

    Energy Technology Data Exchange (ETDEWEB)

    Hammond, Glenn Edward; Bao, J; Huang, M; Hou, Z; Perkins, W; Harding, S; Titzler, S; Ren, H; Thorne, P; Suffield, S; Murray, C; Zachara, J

    2017-03-01

    Hyporheic exchange is a critical mechanism shaping hydrological and biogeochemical processes along a river corridor. Recent studies on quantifying the hyporheic exchange were mostly limited to local scales due to field inaccessibility, computational demand, and complexity of geomorphology and subsurface geology. Surface flow conditions and subsurface physical properties are well known factors on modulating the hyporheic exchange, but quantitative understanding of their impacts on the strength and direction of hyporheic exchanges at reach scales is absent. In this study, a high resolution computational fluid dynamics (CFD) model that couples surface and subsurface flow and transport is employed to simulate hyporheic exchanges in a 7-km long reach along the main-stem of the Columbia River. Assuming that the hyporheic exchange does not affect surface water flow conditions due to its negligible magnitude compared to the volume and velocity of river water, we developed a one-way coupled surface and subsurface water flow model using the commercial CFD software STAR-CCM+. The model integrates the Reynolds-averaged Navier-Stokes (RANS) equation solver with a realizable κ-ε two-layer turbulence model, a two-layer all y+ wall treatment, and the volume of fluid (VOF) method, and is used to simulate hyporheic exchanges by tracking the free water-air interface as well as flow in the river and the subsurface porous media. The model is validated against measurements from acoustic Doppler current profiler (ADCP) in the stream water and hyporheic fluxes derived from a set of temperature profilers installed across the riverbed. The validated model is then employed to systematically investigate how hyporheic exchanges are influenced by surface water fluid dynamics strongly regulated by upstream dam operations, as well as subsurface structures (e.g. thickness of riverbed and subsurface formation layers) and hydrogeological properties (e.g. permeability). The results

  20. Simulation of personalised haemodynamics by various mounting positions of a prosthetic valve using computational fluid dynamics.

    Science.gov (United States)

    Bongert, Markus; Geller, Marius; Pennekamp, Werner; Nicolas, Volkmar

    2018-03-03

    Diseases of the cardiovascular system account for nearly 42% of all deaths in the European Union. In Germany, approximately 12,000 patients receive surgical replacement of the aortic valve due to heart valve disease alone each year. A three-dimensional (3D) numerical model based on patient-specific anatomy derived from four-dimensional (4D) magnetic resonance imaging (MRI) data was developed to investigate preoperatively the flow-induced impact of mounting positions of aortic prosthetic valves to select the best orientation for individual patients. Systematic steady-state analysis of blood flow for different rotational mounting positions of the valve is only possible using a virtual patient model. A maximum velocity of 1 m/s was used as an inlet boundary condition, because the opening angle of the valve is at its largest at this velocity. For a comparative serial examination, it is important to define the standardised general requirements to avoid impacts other than the rotated implantation of the prosthetic aortic valve. In this study, a uniform velocity profile at the inlet for the inflow of the aortic valve and the real aortic anatomy were chosen for all simulations. An iterative process, with the weighted parameters flow resistance (1), shear stress (2) and velocity (3), was necessary to determine the best rotated orientation. Blood flow was optimal at a 45° rotation from the standard implantation orientation, which will offer a supply to the coronary arteries.

  1. Numerical simulation of dynamics of brushless dc motors for aerospace and other applications. Volume 2: User's guide to computer EMA model

    Science.gov (United States)

    Demerdash, N. A. O.; Nehl, T. W.

    1979-01-01

    A description and user's guide of the computer program developed to simulate the dynamics of an electromechanical actuator for aerospace applications are presented. The effects of the stator phase currents on the permanent magnets of the rotor are examined. The voltage and current waveforms present in the power conditioner network during the motoring, regenerative braking, and plugging modes of operation are presented and discussed.

  2. Computer security simulation

    International Nuclear Information System (INIS)

    Schelonka, E.P.

    1979-01-01

    Development and application of a series of simulation codes used for computer security analysis and design are described. Boolean relationships for arrays of barriers within functional modules are used to generate composite effectiveness indices. The general case of multiple layers of protection with any specified barrier survival criteria is given. Generalized reduction algorithms provide numerical security indices in selected subcategories and for the system as a whole. 9 figures, 11 tables

  3. The Computational Fluid Dynamics Rupture Challenge 2013--Phase II: Variability of Hemodynamic Simulations in Two Intracranial Aneurysms.

    Science.gov (United States)

    Berg, Philipp; Roloff, Christoph; Beuing, Oliver; Voss, Samuel; Sugiyama, Shin-Ichiro; Aristokleous, Nicolas; Anayiotos, Andreas S; Ashton, Neil; Revell, Alistair; Bressloff, Neil W; Brown, Alistair G; Chung, Bong Jae; Cebral, Juan R; Copelli, Gabriele; Fu, Wenyu; Qiao, Aike; Geers, Arjan J; Hodis, Simona; Dragomir-Daescu, Dan; Nordahl, Emily; Bora Suzen, Yildirim; Owais Khan, Muhammad; Valen-Sendstad, Kristian; Kono, Kenichi; Menon, Prahlad G; Albal, Priti G; Mierka, Otto; Münster, Raphael; Morales, Hernán G; Bonnefous, Odile; Osman, Jan; Goubergrits, Leonid; Pallares, Jordi; Cito, Salvatore; Passalacqua, Alberto; Piskin, Senol; Pekkan, Kerem; Ramalho, Susana; Marques, Nelson; Sanchi, Stéphane; Schumacher, Kristopher R; Sturgeon, Jess; Švihlová, Helena; Hron, Jaroslav; Usera, Gabriel; Mendina, Mariana; Xiang, Jianping; Meng, Hui; Steinman, David A; Janiga, Gábor

    2015-12-01

    With the increased availability of computational resources, the past decade has seen a rise in the use of computational fluid dynamics (CFD) for medical applications. There has been an increase in the application of CFD to attempt to predict the rupture of intracranial aneurysms, however, while many hemodynamic parameters can be obtained from these computations, to date, no consistent methodology for the prediction of the rupture has been identified. One particular challenge to CFD is that many factors contribute to its accuracy; the mesh resolution and spatial/temporal discretization can alone contribute to a variation in accuracy. This failure to identify the importance of these factors and identify a methodology for the prediction of ruptures has limited the acceptance of CFD among physicians for rupture prediction. The International CFD Rupture Challenge 2013 seeks to comment on the sensitivity of these various CFD assumptions to predict the rupture by undertaking a comparison of the rupture and blood-flow predictions from a wide range of independent participants utilizing a range of CFD approaches. Twenty-six groups from 15 countries took part in the challenge. Participants were provided with surface models of two intracranial aneurysms and asked to carry out the corresponding hemodynamics simulations, free to choose their own mesh, solver, and temporal discretization. They were requested to submit velocity and pressure predictions along the centerline and on specified planes. The first phase of the challenge, described in a separate paper, was aimed at predicting which of the two aneurysms had previously ruptured and where the rupture site was located. The second phase, described in this paper, aims to assess the variability of the solutions and the sensitivity to the modeling assumptions. Participants were free to choose boundary conditions in the first phase, whereas they were prescribed in the second phase but all other CFD modeling parameters were not

  4. Computer simulations of channel meandering and the formation of point bars: Linking channel dynamics to the preserved stratigraphy

    Science.gov (United States)

    Sun, T.; Covault, J. A.; Pyrcz, M.; Sullivan, M.

    2012-12-01

    Meandering rivers are probably one of the most recognizable geomorphic features on earth. As they meander across alluvial and delta plains, channels migrate laterally and develop point bars, splays, levees and other geomorphic and sedimentary features that compose substantial portions of the fill within many sedimentary basins. These basins can include hydrocarbon producing fields. Therefore, a good understanding of the processes of meandering channels and their associated deposits is critical for exploiting these reservoirs in the subsurface. In the past couple of decades, significant progress has been made in our understanding of the morphodynamics of channel meandering. Basic fluid dynamics and sediment transport (Ikeda and Parker, 1981; Howard, 1992) has shown that many characteristic features of meandering rivers, such as the meandering wavelength, growth rate and downstream migration rate, can be predicted quantitatively. As a result, a number of variations and improvement of the theory have emerged (e.g., Blondeaux and Seminara, 1985; Parker and Andrews, 1985, 1986; and Sun et al., 2001a, b).The main improvements include the recognition of so called "bar-bend" interactions, where the development of bars on the channel bed and their interactions with the channel bend is recognized as a primary cause for meandering channels to develop greater complexity than the classic goose-neck meander bend shapes, such as compound bend. Recently, Sun and others have shown that the spatial patterns of width variations in meandering channels can be explained by an extrinsic periodic flow variations coupled with the intrinsic bend instability dynamics. In contrast to the significant improvement of our understanding of channel meandering, little work has been done to link the geomorphic features of meandering channels to the geometry and heterogeneity of the deposits they form and ultimately preserves. A computer simulation model based on the work of Sun and others (1996, 2001

  5. Thermal Protection System Cavity Heating for Simplified and Actual Geometries Using Computational Fluid Dynamics Simulations with Unstructured Grids

    Science.gov (United States)

    McCloud, Peter L.

    2010-01-01

    Thermal Protection System (TPS) Cavity Heating is predicted using Computational Fluid Dynamics (CFD) on unstructured grids for both simplified cavities and actual cavity geometries. Validation was performed using comparisons to wind tunnel experimental results and CFD predictions using structured grids. Full-scale predictions were made for simplified and actual geometry configurations on the Space Shuttle Orbiter in a mission support timeframe.

  6. Computational fluid dynamics (CFD) simulation of CO2 emission from a thermal power plant in an urban environment.

    Science.gov (United States)

    Toja-Silva, Francisco; Chen, Jia; Hachinger, Stephan

    2017-04-01

    Climate change, a societal challenge for the European Union, is affecting all regions in Europe and has a profound impact on society and environment. It is now clear that the present global warming period is due to the strong anthropogenic greenhouse gas (GHG) emission, occurring at an unprecedented rate. Therefore, the identification and control of the greenhouse gas sources has a great relevance. Since the GHG emissions from cities are the largest human contribution to climate change, the present investigation focuses on the urban environment. Bottom-up annual emission inventories are compiled for most countries. However, a rigorous approach requires to perform experimental measurements in order to verify the official estimates. Measurements of column-averaged dry-air mole fractions of GHG (XGHG) can be used for this. To comprehensively detect and quantify GHG emission sources, these punctual column data, however, have to be extended to the surrounding urban map, requiring a deep understanding of the gas transport. The resulting emission estimation will serve several practical purposes, e.g. the verification of official emission rates and the determination of trends in urban emissions. They will enable the administration to make targeted and economically efficient decisions about mitigation options, and help to stop unintentional and furtive releases. With this aim, this investigation presents a completely new approach to the analysis of the carbon dioxide (CO2) emissions from fossil fuel thermal power plants in urban environments by combining differential column measurements with computational fluid dynamics (CFD) simulations in order to deeply understand the experimental conditions. The case study is a natural gas-fueled cogeneration (combined heat and power, CHP) thermal power plant inside the city of Munich (Germany). The software used for the simulations (OpenFOAM) was modified in order to use the most advanced RANS turbulence modeling (i.e. Durbin) and

  7. Metrics for comparing dynamic earthquake rupture simulations

    Science.gov (United States)

    Barall, Michael; Harris, Ruth A.

    2014-01-01

    Earthquakes are complex events that involve a myriad of interactions among multiple geologic features and processes. One of the tools that is available to assist with their study is computer simulation, particularly dynamic rupture simulation. A dynamic rupture simulation is a numerical model of the physical processes that occur during an earthquake. Starting with the fault geometry, friction constitutive law, initial stress conditions, and assumptions about the condition and response of the near‐fault rocks, a dynamic earthquake rupture simulation calculates the evolution of fault slip and stress over time as part of the elastodynamic numerical solution (Ⓔ see the simulation description in the electronic supplement to this article). The complexity of the computations in a dynamic rupture simulation make it challenging to verify that the computer code is operating as intended, because there are no exact analytic solutions against which these codes’ results can be directly compared. One approach for checking if dynamic rupture computer codes are working satisfactorily is to compare each code’s results with the results of other dynamic rupture codes running the same earthquake simulation benchmark. To perform such a comparison consistently, it is necessary to have quantitative metrics. In this paper, we present a new method for quantitatively comparing the results of dynamic earthquake rupture computer simulation codes.

  8. Three-dimensional computer simulation at vehicle collision using dynamic model. Application to various collision types; Rikigaku model ni yoru jidosha shototsuji no sanjigen kyodo simulation. Shushu no shototsu keitai eno tekiyo

    Energy Technology Data Exchange (ETDEWEB)

    Abe, M; Morisawa, M [Musashi Institute of Technology, Tokyo (Japan); Sato, T [Keio University, Tokyo (Japan); Kobayashi, K [Molex-Japan Co. Ltd., Tokyo (Japan)

    1997-10-01

    The past study of safety at vehicle collision pays attention to phenomena within the short time from starting collision, and the behavior of rollover is studied separating from that at collision. Most simulations of traffic accident are two-dimensional simulations. Therefore, it is indispensable for vehicle design to the analyze three-dimensional and continuous behavior from crash till stopping. Accordingly, in this study, the three-dimensional behavior of two vehicles at collision was simulated by computer using dynamic models. Then, by comparison of the calculated results with real vehicles` collision test data, it was confirmed that dynamic model of this study was reliable. 10 refs., 6 figs., 3 tabs.

  9. Simulations of Probabilities for Quantum Computing

    Science.gov (United States)

    Zak, M.

    1996-01-01

    It has been demonstrated that classical probabilities, and in particular, probabilistic Turing machine, can be simulated by combining chaos and non-LIpschitz dynamics, without utilization of any man-made devices (such as random number generators). Self-organizing properties of systems coupling simulated and calculated probabilities and their link to quantum computations are discussed.

  10. Computer simulations of large asteroid impacts into oceanic and continental sites--preliminary results on atmospheric, cratering and ejecta dynamics

    Science.gov (United States)

    Roddy, D.J.; Schuster, S.H.; Rosenblatt, M.; Grant, L.B.; Hassig, P.J.; Kreyenhagen, K.N.

    1987-01-01

    Computer simulations have been completed that describe passage of a 10-km-diameter asteroid through the Earth's atmosphere and the subsequent cratering and ejecta dynamics caused by impact of the asteroid into both oceanic and continental sites. The asteroid was modeled as a spherical body moving vertically at 20 km/s with a kinetic energy of 2.6 ?? 1030 ergs (6.2 ?? 107 Mt ). Detailed material modeling of the asteroid, ocean, crustal units, sedimentary unit, and mantle included effects of strength and fracturing, generic asteroid and rock properties, porosity, saturation, lithostatic stresses, and geothermal contributions, each selected to simulate impact and geologic conditions that were as realistic as possible. Calculation of the passage of the asteroid through a U.S. Standard Atmosphere showed development of a strong bow shock wave followed by a highly shock compressed and heated air mass. Rapid expansion of this shocked air created a large low-density region that also expanded away from the impact area. Shock temperatures in air reached ???20,000 K near the surface of the uplifting crater rim and were as high as ???2000 K at more than 30 km range and 10 km altitude. Calculations to 30 s showed that the shock fronts in the air and in most of the expanding shocked air mass preceded the formation of the crater, ejecta, and rim uplift and did not interact with them. As cratering developed, uplifted rim and target material were ejected into the very low density, shock-heated air immediately above the forming crater, and complex interactions could be expected. Calculations of the impact events showed equally dramatic effects on the oceanic and continental targets through an interval of 120 s. Despite geologic differences in the targets, both cratering events developed comparable dynamic flow fields and by ???29 s had formed similar-sized transient craters ???39 km deep and ???62 km across. Transient-rim uplift of ocean and crust reached a maximum altitude of nearly

  11. Essential Computational Fluid Dynamics

    CERN Document Server

    Zikanov, Oleg

    2011-01-01

    This book serves as a complete and self-contained introduction to the principles of Computational Fluid Dynamic (CFD) analysis. It is deliberately short (at approximately 300 pages) and can be used as a text for the first part of the course of applied CFD followed by a software tutorial. The main objectives of this non-traditional format are: 1) To introduce and explain, using simple examples where possible, the principles and methods of CFD analysis and to demystify the `black box’ of a CFD software tool, and 2) To provide a basic understanding of how CFD problems are set and

  12. Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.

    Science.gov (United States)

    Nishizawa, Hiroaki; Nishimura, Yoshifumi; Kobayashi, Masato; Irle, Stephan; Nakai, Hiromi

    2016-08-05

    The linear-scaling divide-and-conquer (DC) quantum chemical methodology is applied to the density-functional tight-binding (DFTB) theory to develop a massively parallel program that achieves on-the-fly molecular reaction dynamics simulations of huge systems from scratch. The functions to perform large scale geometry optimization and molecular dynamics with DC-DFTB potential energy surface are implemented to the program called DC-DFTB-K. A novel interpolation-based algorithm is developed for parallelizing the determination of the Fermi level in the DC method. The performance of the DC-DFTB-K program is assessed using a laboratory computer and the K computer. Numerical tests show the high efficiency of the DC-DFTB-K program, a single-point energy gradient calculation of a one-million-atom system is completed within 60 s using 7290 nodes of the K computer. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  13. Massively parallel quantum computer simulator

    NARCIS (Netherlands)

    De Raedt, K.; Michielsen, K.; De Raedt, H.; Trieu, B.; Arnold, G.; Richter, M.; Lippert, Th.; Watanabe, H.; Ito, N.

    2007-01-01

    We describe portable software to simulate universal quantum computers on massive parallel Computers. We illustrate the use of the simulation software by running various quantum algorithms on different computer architectures, such as a IBM BlueGene/L, a IBM Regatta p690+, a Hitachi SR11000/J1, a Cray

  14. Multilaboratory particle image velocimetry analysis of the FDA benchmark nozzle model to support validation of computational fluid dynamics simulations.

    Science.gov (United States)

    Hariharan, Prasanna; Giarra, Matthew; Reddy, Varun; Day, Steven W; Manning, Keefe B; Deutsch, Steven; Stewart, Sandy F C; Myers, Matthew R; Berman, Michael R; Burgreen, Greg W; Paterson, Eric G; Malinauskas, Richard A

    2011-04-01

    This study is part of a FDA-sponsored project to evaluate the use and limitations of computational fluid dynamics (CFD) in assessing blood flow parameters related to medical device safety. In an interlaboratory study, fluid velocities and pressures were measured in a nozzle model to provide experimental validation for a companion round-robin CFD study. The simple benchmark nozzle model, which mimicked the flow fields in several medical devices, consisted of a gradual flow constriction, a narrow throat region, and a sudden expansion region where a fluid jet exited the center of the nozzle with recirculation zones near the model walls. Measurements of mean velocity and turbulent flow quantities were made in the benchmark device at three independent laboratories using particle image velocimetry (PIV). Flow measurements were performed over a range of nozzle throat Reynolds numbers (Re(throat)) from 500 to 6500, covering the laminar, transitional, and turbulent flow regimes. A standard operating procedure was developed for performing experiments under controlled temperature and flow conditions and for minimizing systematic errors during PIV image acquisition and processing. For laminar (Re(throat)=500) and turbulent flow conditions (Re(throat)≥3500), the velocities measured by the three laboratories were similar with an interlaboratory uncertainty of ∼10% at most of the locations. However, for the transitional flow case (Re(throat)=2000), the uncertainty in the size and the velocity of the jet at the nozzle exit increased to ∼60% and was very sensitive to the flow conditions. An error analysis showed that by minimizing the variability in the experimental parameters such as flow rate and fluid viscosity to less than 5% and by matching the inlet turbulence level between the laboratories, the uncertainties in the velocities of the transitional flow case could be reduced to ∼15%. The experimental procedure and flow results from this interlaboratory study (available

  15. Development of a Dynamically Configurable,Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation

    Science.gov (United States)

    Afjeh, Abdollah A.; Reed, John A.

    2003-01-01

    This research is aimed at developing a neiv and advanced simulation framework that will significantly improve the overall efficiency of aerospace systems design and development. This objective will be accomplished through an innovative integration of object-oriented and Web-based technologies ivith both new and proven simulation methodologies. The basic approach involves Ihree major areas of research: Aerospace system and component representation using a hierarchical object-oriented component model which enables the use of multimodels and enforces component interoperability. Collaborative software environment that streamlines the process of developing, sharing and integrating aerospace design and analysis models. . Development of a distributed infrastructure which enables Web-based exchange of models to simplify the collaborative design process, and to support computationally intensive aerospace design and analysis processes. Research for the first year dealt with the design of the basic architecture and supporting infrastructure, an initial implementation of that design, and a demonstration of its application to an example aircraft engine system simulation.

  16. Computational fluid dynamics simulations of single-phase flow in a filter-press flow reactor having a stack of three cells

    International Nuclear Information System (INIS)

    Sandoval, Miguel A.; Fuentes, Rosalba; Walsh, Frank C.; Nava, José L.; Ponce de León, Carlos

    2016-01-01

    Highlights: • Computational fluid dynamic simulations in a filter-press stack of three cells. • The fluid velocity was different in each cell due to local turbulence. • The upper cell link pipe of the filter press cell acts as a fluid mixer. • The fluid behaviour tends towards a continuous mixing flow pattern. • Close agreement between simulations and experimental data was achieved. - Abstract: Computational fluid dynamics (CFD) simulations were carried out for single-phase flow in a pre-pilot filter press flow reactor with a stack of three cells. Velocity profiles and streamlines were obtained by solving the Reynolds-Averaged Navier-Stokes (RANS) equations with a standard k − ε turbulence model. The flow behaviour shows the appearance of jet flow at the entrance to each cell. At lengths from 12 to 15 cm along the cells channels, a plug flow pattern is developed at all mean linear flow rates studied here, 1.2 ≤ u ≤ 2.1 cm s −1 . The magnitude of the velocity profiles in each cell was different, due to the turbulence generated by the change of flow direction in the last fluid manifold. Residence time distribution (RTD) simulations indicated that the fluid behaviour tends towards a continuous mixing flow pattern, owing to flow at the output of each cell across the upper cell link pipe, which acts as a mixer. Close agreement between simulations and experimental RTD was obtained.

  17. Dynamic Fracture Simulations of Explosively Loaded Cylinders

    Energy Technology Data Exchange (ETDEWEB)

    Arthur, Carly W. [Univ. of California, Davis, CA (United States). Dept. of Civil and Environmental Engineering; Goto, D. M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-11-30

    This report documents the modeling results of high explosive experiments investigating dynamic fracture of steel (AerMet® 100 alloy) cylinders. The experiments were conducted at Lawrence Livermore National Laboratory (LLNL) during 2007 to 2008 [10]. A principal objective of this study was to gain an understanding of dynamic material failure through the analysis of hydrodynamic computer code simulations. Two-dimensional and three-dimensional computational cylinder models were analyzed using the ALE3D multi-physics computer code.

  18. Dynamic benchmarking of simulation codes

    International Nuclear Information System (INIS)

    Henry, R.E.; Paik, C.Y.; Hauser, G.M.

    1996-01-01

    Computer simulation of nuclear power plant response can be a full-scope control room simulator, an engineering simulator to represent the general behavior of the plant under normal and abnormal conditions, or the modeling of the plant response to conditions that would eventually lead to core damage. In any of these, the underlying foundation for their use in analysing situations, training of vendor/utility personnel, etc. is how well they represent what has been known from industrial experience, large integral experiments and separate effects tests. Typically, simulation codes are benchmarked with some of these; the level of agreement necessary being dependent upon the ultimate use of the simulation tool. However, these analytical models are computer codes, and as a result, the capabilities are continually enhanced, errors are corrected, new situations are imposed on the code that are outside of the original design basis, etc. Consequently, there is a continual need to assure that the benchmarks with important transients are preserved as the computer code evolves. Retention of this benchmarking capability is essential to develop trust in the computer code. Given the evolving world of computer codes, how is this retention of benchmarking capabilities accomplished? For the MAAP4 codes this capability is accomplished through a 'dynamic benchmarking' feature embedded in the source code. In particular, a set of dynamic benchmarks are included in the source code and these are exercised every time the archive codes are upgraded and distributed to the MAAP users. Three different types of dynamic benchmarks are used: plant transients; large integral experiments; and separate effects tests. Each of these is performed in a different manner. The first is accomplished by developing a parameter file for the plant modeled and an input deck to describe the sequence; i.e. the entire MAAP4 code is exercised. The pertinent plant data is included in the source code and the computer

  19. Computer Simulations of Lipid Bilayers and Proteins

    DEFF Research Database (Denmark)

    Sonne, Jacob

    2006-01-01

    The importance of computer simulations in lipid bilayer research has become more prominent for the last couple of decades and as computers get even faster, simulations will play an increasingly important part of understanding the processes that take place in and across cell membranes. This thesis...... entitled Computer simulations of lipid bilayers and proteins describes two molecular dynamics (MD) simulation studies of pure lipid bilayers as well as a study of a transmembrane protein embedded in a lipid bilayer matrix. Below follows a brief overview of the thesis. Chapter 1. This chapter is a short...... in the succeeding chapters is presented. Details on system setups, simulation parameters and other technicalities can be found in the relevant chapters. Chapter 3, DPPC lipid parameters: The quality of MD simulations is intimately dependent on the empirical potential energy function and its parameters, i...

  20. Computer simulation of oxides

    International Nuclear Information System (INIS)

    Rowley, A.

    1998-01-01

    An ionic interaction model is developed which accounts for the effects of the ionic environment upon the electron densities of both cations and anions through changes in their size and shape and is transferable between materials. These variations are represented by additional dynamical variables which are handled within the model using the techniques of the Car-Parrinello method. The model parameters are determined as far as possible by input from external ab initio electronic structure calculations directed at examining the individual effects of the ionic environment upon the ions, particularly the oxide ion. Techniques for the evaluation of dipolar and quadrupolar Ewald sums in non-cubic simulation cells and the calculation of the pressure due to the terms in the potential are presented. This model is applied to the description of the perfect crystal properties and phonon dispersion curves of MgO. Consideration of the high symmetry phonon modes allows parameterization of the remaining model parameters in an unambiguous fashion. The same procedure is used to obtain parameters for CaO. These two parameter sets are examined to determine how they may be used to generate the parameters for SrO and simple scaling relationships based on ionic radii and polarizabilities are formulated. The transferability of the model to Cr 2 O 3 is investigated using parameters generated from the alkaline earth oxides. The importance of lower symmetry model terms, particularly quadrupolar interactions, at the low symmetry ion sites in the crystal structure is demonstrated. The correct ground-state crystal structure is predicted and the calculated surface energies and relaxation phenomena are found to agree well with previous ab initio studies. The model is applied to GeO 2 as a strong test of its applicability to ion environments far different from those encountered in MgO. An good description of the crystal structures is obtained and the interplay of dipolar and quadrupolar effects is

  1. Accelerating population balance-Monte Carlo simulation for coagulation dynamics from the Markov jump model, stochastic algorithm and GPU parallel computing

    International Nuclear Information System (INIS)

    Xu, Zuwei; Zhao, Haibo; Zheng, Chuguang

    2015-01-01

    This paper proposes a comprehensive framework for accelerating population balance-Monte Carlo (PBMC) simulation of particle coagulation dynamics. By combining Markov jump model, weighted majorant kernel and GPU (graphics processing unit) parallel computing, a significant gain in computational efficiency is achieved. The Markov jump model constructs a coagulation-rule matrix of differentially-weighted simulation particles, so as to capture the time evolution of particle size distribution with low statistical noise over the full size range and as far as possible to reduce the number of time loopings. Here three coagulation rules are highlighted and it is found that constructing appropriate coagulation rule provides a route to attain the compromise between accuracy and cost of PBMC methods. Further, in order to avoid double looping over all simulation particles when considering the two-particle events (typically, particle coagulation), the weighted majorant kernel is introduced to estimate the maximum coagulation rates being used for acceptance–rejection processes by single-looping over all particles, and meanwhile the mean time-step of coagulation event is estimated by summing the coagulation kernels of rejected and accepted particle pairs. The computational load of these fast differentially-weighted PBMC simulations (based on the Markov jump model) is reduced greatly to be proportional to the number of simulation particles in a zero-dimensional system (single cell). Finally, for a spatially inhomogeneous multi-dimensional (multi-cell) simulation, the proposed fast PBMC is performed in each cell, and multiple cells are parallel processed by multi-cores on a GPU that can implement the massively threaded data-parallel tasks to obtain remarkable speedup ratio (comparing with CPU computation, the speedup ratio of GPU parallel computing is as high as 200 in a case of 100 cells with 10 000 simulation particles per cell). These accelerating approaches of PBMC are

  2. Computer simulation of chemical nucleation

    International Nuclear Information System (INIS)

    Turner, J.S.

    1979-01-01

    The problem of nucleation at chemical instabilities is investigated by means of microscopic computer simulation. The first-order transition of interest involves a new kind of nucleation arising from chemical transformations rather than physical forces. Here it is the chemical state of matter, and not matter itself, which is spatially localized to form the nucleus for transition between different chemical states. First, the concepts of chemical instability, nonequilibrium phase transition, and dissipative structure are reviewed briefly. Then recently developed methods of reactive molecular dynamics are used to study chemical nucleation in a simple model chemical reactions. Finally, the connection of these studies to nucleation and condensation processes involving physical and chemical interactions is explored. (orig.)

  3. OpenDx programs for visualization of computational fluid dynamics (CFD) simulations; Programas para visualizacao de simulacoes computacionais de dinamica de fluidos (CFD) usando o OpenDx

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Marcelo Mariano da

    2008-01-15

    The search for high performance and low cost hardware and software solutions always guides the developments performed at the IEN parallel computing laboratory. In this context, this dissertation about the building of programs for visualization of computational fluid dynamics (CFD) simulations using the open source software OpenDx was written. The programs developed are useful to produce videos and images in two or three dimensions. They are interactive, easily to use and were designed to serve fluid dynamics researchers. A detailed description about how this programs were developed and the complete instructions of how to use them was done. The use of OpenDx as development tool is also introduced. There are examples that help the reader to understand how programs can be useful for many applications. (author)

  4. 20170312 - Computer Simulation of Developmental ...

    Science.gov (United States)

    Rationale: Recent progress in systems toxicology and synthetic biology have paved the way to new thinking about in vitro/in silico modeling of developmental processes and toxicities, both for embryological and reproductive impacts. Novel in vitro platforms such as 3D organotypic culture models, engineered microscale tissues and complex microphysiological systems (MPS), together with computational models and computer simulation of tissue dynamics, lend themselves to a integrated testing strategies for predictive toxicology. As these emergent methodologies continue to evolve, they must be integrally tied to maternal/fetal physiology and toxicity of the developing individual across early lifestage transitions, from fertilization to birth, through puberty and beyond. Scope: This symposium will focus on how the novel technology platforms can help now and in the future, with in vitro/in silico modeling of complex biological systems for developmental and reproductive toxicity issues, and translating systems models into integrative testing strategies. The symposium is based on three main organizing principles: (1) that novel in vitro platforms with human cells configured in nascent tissue architectures with a native microphysiological environments yield mechanistic understanding of developmental and reproductive impacts of drug/chemical exposures; (2) that novel in silico platforms with high-throughput screening (HTS) data, biologically-inspired computational models of

  5. Multi-scale multi-physics computational chemistry simulation based on ultra-accelerated quantum chemical molecular dynamics method for structural materials in boiling water reactor

    International Nuclear Information System (INIS)

    Miyamoto, Akira; Sato, Etsuko; Sato, Ryo; Inaba, Kenji; Hatakeyama, Nozomu

    2014-01-01

    In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computational chemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computational chemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computational chemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computational chemistry simulation based on the UA-QCMD method for

  6. Study of Propagation Mechanisms in Dynamical Railway Environment to Reduce Computation Time of 3D Ray Tracing Simulator

    Directory of Open Access Journals (Sweden)

    Siham Hairoud

    2013-01-01

    Full Text Available In order to better assess the behaviours of the propagation channel in a confined environment such as a railway tunnel for subway application, we present an optimization method for a deterministic channel simulator based on 3D ray tracing associated to the geometrical optics laws and the uniform theory of diffraction. This tool requires a detailed description of the environment. Thus, the complexity of this model is directly bound to the complexity of the environment and specifically to the number of facets that compose it. In this paper, we propose an algorithm to identify facets that have no significant impact on the wave propagation. This allows us to simplify the description of the geometry of the modelled environment by removing them and by this way, to reduce the complexity of our model and therefore its computation time. A comparative study between full and simplified environment is led and shows the impact of this proposed method on the characteristic parameters of the propagation channel. Thus computation time obtained from the simplified environment is 6 times lower than the one of the full model without significant degradation of simulation accuracy.

  7. Computer simulation of thermal plant operations

    CERN Document Server

    O'Kelly, Peter

    2012-01-01

    This book describes thermal plant simulation, that is, dynamic simulation of plants which produce, exchange and otherwise utilize heat as their working medium. Directed at chemical, mechanical and control engineers involved with operations, control and optimization and operator training, the book gives the mathematical formulation and use of simulation models of the equipment and systems typically found in these industries. The author has adopted a fundamental approach to the subject. The initial chapters provide an overview of simulation concepts and describe a suitable computer environment.

  8. Computational methods for fluid dynamics

    CERN Document Server

    Ferziger, Joel H

    2002-01-01

    In its 3rd revised and extended edition the book offers an overview of the techniques used to solve problems in fluid mechanics on computers and describes in detail those most often used in practice. Included are advanced methods in computational fluid dynamics, like direct and large-eddy simulation of turbulence, multigrid methods, parallel computing, moving grids, structured, block-structured and unstructured boundary-fitted grids, free surface flows. The 3rd edition contains a new section dealing with grid quality and an extended description of discretization methods. The book shows common roots and basic principles for many different methods. The book also contains a great deal of practical advice for code developers and users, it is designed to be equally useful to beginners and experts. The issues of numerical accuracy, estimation and reduction of numerical errors are dealt with in detail, with many examples. A full-feature user-friendly demo-version of a commercial CFD software has been added, which ca...

  9. Lattice dynamics and molecular dynamics simulation of complex materials

    International Nuclear Information System (INIS)

    Chaplot, S.L.

    1997-01-01

    In this article we briefly review the lattice dynamics and molecular dynamics simulation techniques, as used for complex ionic and molecular solids, and demonstrate a number of applications through examples of our work. These computational studies, along with experiments, have provided microscopic insight into the structure and dynamics, phase transitions and thermodynamical properties of a variety of materials including fullerene, high temperature superconducting oxides and geological minerals as a function of pressure and temperature. The computational techniques also allow the study of the structures and dynamics associated with disorder, defects, surfaces, interfaces etc. (author)

  10. Computer Simulation of Mutagenesis.

    Science.gov (United States)

    North, J. C.; Dent, M. T.

    1978-01-01

    A FORTRAN program is described which simulates point-substitution mutations in the DNA strands of typical organisms. Its objective is to help students to understand the significance and structure of the genetic code, and the mechanisms and effect of mutagenesis. (Author/BB)

  11. Technical and functional analysis of Spanish windmills: 3D modeling, computational-fluid-dynamics simulation and finite-element analysis

    International Nuclear Information System (INIS)

    Rojas-Sola, José Ignacio; Bouza-Rodríguez, José Benito; Menéndez-Díaz, Agustín

    2016-01-01

    Highlights: • Technical and functional analysis of the two typologies of windmills in Spain. • Spatial distribution of velocities and pressures by computational-fluid dynamics (CFD). • Finite-element analysis (FEA) of the rotors of these two types of windmills. • Validation of the operative functionality of these windmills. - Abstract: A detailed study has been made of the two typologies of windmills in Spain, specifically the rectangular-bladed type, represented by the windmill ‘Sardinero’, located near the town of Campo de Criptana (Ciudad Real province, Spain) and the type with triangular sails (lateens), represented by the windmill ‘San Francisco’, in the town of Vejer de la Frontera (Cádiz province, Spain). For this, an ad hoc research methodology has been applied on the basis of three aspects: three-dimensional geometric modeling, analysis by computational-fluid dynamics (CFD), and finite-element analysis (FEA). The results found with the CFD technique show the correct functioning of the two windmills in relation to the spatial distribution of the wind velocities and pressures to which each is normally exposed (4–7 m/s in the case of ‘Sardinero’, and 5–11 for ‘San Francisco’), thereby validating the operative functionality of both types. In addition, as a result of the FEA, the spatial distribution of stresses on the rotor has revealed that the greatest concentrations of these occurs in the teeth of the head wheel in ‘Sardinero’, reaching a value of 12 MPa, and at the base of the masts in the case of the ‘San Francisco’, with a value of 24 MPa. Also, this analysis evidences that simple, effective designs to reinforce the masts absorb a great concentration of stresses that would otherwise cause breakage. Furthermore, it was confirmed that the oak wood from which the rotors were made functioned properly, as the windmill never exceeded the maximum admissible working stress, demonstrating the effectiveness of the materials

  12. Computational Studies of the Active and Inactive Regulatory Domains of Response Regulator PhoP Using Molecular Dynamics Simulations.

    Science.gov (United States)

    Qing, Xiao-Yu; Steenackers, Hans; Venken, Tom; De Maeyer, Marc; Voet, Arnout

    2017-11-01

    The response regulator PhoP is part of the PhoP/PhoQ two-component system, which is responsible for regulating the expression of multiple genes involved in controlling virulence, biofilm formation, and resistance to antimicrobial peptides. Therefore, modulating the transcriptional function of the PhoP protein is a promising strategy for developing new antimicrobial agents. There is evidence suggesting that phosphorylation-mediated dimerization in the regulatory domain of PhoP is essential for its transcriptional function. Disruption or stabilization of protein-protein interactions at the dimerization interface may inhibit or enhance the expression of PhoP-dependent genes. In this study, we performed molecular dynamics simulations on the active and inactive dimers and monomers of the PhoP regulatory domains, followed by pocket-detecting screenings and a quantitative hot-spot analysis in order to assess the druggability of the protein. Consistent with prior hypothesis, the calculation of the binding free energy shows that phosphorylation enhances dimerization of PhoP. Furthermore, we have identified two different putative binding sites at the dimerization active site (the α4-β5-α5 face) with energetic "hot-spot" areas, which could be used to search for modulators of protein-protein interactions. This study delivers insight into the dynamics and druggability of the dimerization interface of the PhoP regulatory domain, and may serve as a basis for the rational identification of new antimicrobial drugs. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Application of computational fluid dynamics and pedestrian-behavior simulations to the design of task-ambient air-conditioning systems of a subway station

    Energy Technology Data Exchange (ETDEWEB)

    Fukuyo, Kazuhiro [Graduate School of Innovation and Technology Management, Faculty of Engineering, Yamaguchi University, Tokiwadai 2-16-1, Ube, Yamaguchi 755-8611 (Japan)

    2006-04-15

    The effects of task-ambient (TA) air-conditioning systems on the air-conditioning loads in a subway station and the thermal comfort of passengers were studied using computational fluid dynamics (CFD) and pedestrian-behavior simulations. The pedestrian-behavior model was applied to a standard subway station. Task areas were set up to match with crowdedness as predicted by the pedestrian-behavior simulations. Subsequently, a variety of TA air-conditioning systems were designed to selectively control the microclimate of the task areas. Their effects on the thermal environment in the station in winter were predicted by CFD. The results were compared with those of a conventional air-conditioning system and evaluated in relation to the thermal comfort of subway users and the air-conditioning loads. The comparison showed that TA air-conditioning systems improved thermal comfort and decreased air-conditioning loads. (author)

  14. Computational Fluid Dynamics and Room Air Movement

    DEFF Research Database (Denmark)

    Nielsen, Peter Vilhelm

    2004-01-01

    on the mass fraction transport equation. The importance of ?false? or numerical diffusion is also addressed in connection with the simple description of a supply opening. The different aspects of boundary conditions in the indoor environment as e.g. the simulation of Air Terminal Devices and the simulation......Nielsen, P.V. Computational Fluid Dynamics and Room Air Movement. Indoor Air, International Journal of Indoor Environment and Health, Vol. 14, Supplement 7, pp. 134-143, 2004. ABSTRACT Computational Fluid Dynamics (CFD) and new developments of CFD in the indoor environment as well as quality...... considerations are important elements in the study of energy consumption, thermal comfort and indoor air quality in buildings. The paper discusses the quality level of Computational Fluid Dynamics and the involved schemes (first, second and third order schemes) by the use of the Smith and Hutton problem...

  15. Fluid simulation for computer graphics

    CERN Document Server

    Bridson, Robert

    2008-01-01

    Animating fluids like water, smoke, and fire using physics-based simulation is increasingly important in visual effects, in particular in movies, like The Day After Tomorrow, and in computer games. This book provides a practical introduction to fluid simulation for graphics. The focus is on animating fully three-dimensional incompressible flow, from understanding the math and the algorithms to the actual implementation.

  16. Fel simulations using distributed computing

    NARCIS (Netherlands)

    Einstein, J.; Biedron, S.G.; Freund, H.P.; Milton, S.V.; Van Der Slot, P. J M; Bernabeu, G.

    2016-01-01

    While simulation tools are available and have been used regularly for simulating light sources, including Free-Electron Lasers, the increasing availability and lower cost of accelerated computing opens up new opportunities. This paper highlights a method of how accelerating and parallelizing code

  17. Beyond the standard two-film theory: Computational fluid dynamics simulations for carbon dioxide capture in a wetted wall column

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Chao; Xu, Zhijie; Lai, Canhai; Sun, Xin

    2018-07-01

    The standard two-film theory (STFT) is a diffusion-based mechanism that can be used to describe gas mass transfer across liquid film. Fundamental assumptions of the STFT impose serious limitations on its ability to predict mass transfer coefficients. To better understand gas absorption across liquid film in practical situations, a multiphase computational fluid dynamics (CFD) model fully equipped with mass transport and chemistry capabilities has been developed for solvent-based carbon dioxide (CO2) capture to predict the CO2 mass transfer coefficient in a wetted wall column. The hydrodynamics is modeled using a volume of fluid method, and the diffusive and reactive mass transfer between the two phases is modeled by adopting a one-fluid formulation. We demonstrate that the proposed CFD model can naturally account for the influence of many important factors on the overall mass transfer that cannot be quantitatively explained by the STFT, such as the local variation in fluid velocities and properties, flow instabilities, and complex geometries. The CFD model also can predict the local mass transfer coefficient variation along the column height, which the STFT typically does not consider.

  18. Computational revelation of binding mechanisms of inhibitors to endocellular protein tyrosine phosphatase 1B using molecular dynamics simulations.

    Science.gov (United States)

    Yan, Fangfang; Liu, Xinguo; Zhang, Shaolong; Su, Jing; Zhang, Qinggang; Chen, Jianzhong

    2017-11-06

    Endocellular protein tyrosine phosphatase 1B (PTP1B) is one of the most promising target for designing and developing drugs to cure type-II diabetes and obesity. Molecular dynamics (MD) simulations combined with molecular mechanics generalized Born surface area (MM-GBSA) and solvated interaction energy methods were applied to study binding differences of three inhibitors (ID: 901, 941, and 968) to PTP1B, the calculated results show that the inhibitor 901 has the strongest binding ability to PTP1B among the current inhibitors. Principal component (PC) analysis was also carried out to investigate the conformational change of PTP1B, and the results indicate that the associations of inhibitors with PTP1B generate a significant effect on the motion of the WPD-loop. Free energy decomposition method was applied to study the contributions of individual residues to inhibitor bindings, it is found that three inhibitors can generate hydrogen bonding interactions and hydrophobic interactions with different residues of PTP1B, which provide important forces for associations of inhibitors with PTP1B. This research is expected to give a meaningfully theoretical guidance to design and develop of effective drugs curing type-II diabetes and obesity.

  19. Computational study of molecular electrostatic potential, docking and dynamics simulations of gallic acid derivatives as ABL inhibitors.

    Science.gov (United States)

    Raghi, K R; Sherin, D R; Saumya, M J; Arun, P S; Sobha, V N; Manojkumar, T K

    2018-04-05

    Chronic myeloid leukemia (CML), a hematological malignancy arises due to the spontaneous fusion of the BCR and ABL gene, resulting in a constitutively active tyrosine kinase (BCR-ABL). Pharmacological activity of Gallic acid and 1,3,4-Oxadiazole as potential inhibitors of ABL kinase has already been reported. Objective of this study is to evaluate the ABL kinase inhibitory activity of derivatives of Gallic acid fused with 1,3,4-Oxadiazole moieties. Attempts have been made to identify the key structural features responsible for drug likeness of the Gallic acid and the 1,3,4-Oxadiazole ring using molecular electrostatic potential maps (MESP). To investigate the inhibitory activity of Gallic acid derivatives towards the ABL receptor, we have applied molecular docking and molecular dynamics (MD) simulation approaches. A comparative study was performed using Bosutinib as the standard which is an approved CML drug acting on the same receptor. Furthermore, the novel compounds designed and reported here in were evaluated for ADME properties and the results indicate that they show acceptable pharmacokinetic properties. Accordingly these compounds are predicted to be drug like with low toxicity potential. Copyright © 2018 Elsevier Ltd. All rights reserved.

  20. The origin of the cooperativity in the streptavidin-biotin system: A computational investigation through molecular dynamics simulations

    Science.gov (United States)

    Liu, Fengjiao; Zhang, John Z. H.; Mei, Ye

    2016-06-01

    Previous experimental study measuring the binding affinities of biotin to the wild type streptavidin (WT) and three mutants (S45A, D128A and S45A/D128A double mutant) has shown that the loss of binding affinity from the double mutation is larger than the direct sum of those from two single mutations. The origin of this cooperativity has been investigated in this work through molecular dynamics simulations and the end-state free energy method using the polarized protein-specific charge. The results show that this cooperativity comes from both the enthalpy and entropy contributions. The former contribution mainly comes from the alternations of solvation free energy. Decomposition analysis shows that the mutated residues nearly have no contributions to the cooperativity. Instead, N49 and S88, which are located at the entry of the binding pocket and interact with the carboxyl group of biotin, make the dominant contribution among all the residues in the first binding shell around biotin.

  1. The Australian Computational Earth Systems Simulator

    Science.gov (United States)

    Mora, P.; Muhlhaus, H.; Lister, G.; Dyskin, A.; Place, D.; Appelbe, B.; Nimmervoll, N.; Abramson, D.

    2001-12-01

    Numerical simulation of the physics and dynamics of the entire earth system offers an outstanding opportunity for advancing earth system science and technology but represents a major challenge due to the range of scales and physical processes involved, as well as the magnitude of the software engineering effort required. However, new simulation and computer technologies are bringing this objective within reach. Under a special competitive national funding scheme to establish new Major National Research Facilities (MNRF), the Australian government together with a consortium of Universities and research institutions have funded construction of the Australian Computational Earth Systems Simulator (ACcESS). The Simulator or computational virtual earth will provide the research infrastructure to the Australian earth systems science community required for simulations of dynamical earth processes at scales ranging from microscopic to global. It will consist of thematic supercomputer infrastructure and an earth systems simulation software system. The Simulator models and software will be constructed over a five year period by a multi-disciplinary team of computational scientists, mathematicians, earth scientists, civil engineers and software engineers. The construction team will integrate numerical simulation models (3D discrete elements/lattice solid model, particle-in-cell large deformation finite-element method, stress reconstruction models, multi-scale continuum models etc) with geophysical, geological and tectonic models, through advanced software engineering and visualization technologies. When fully constructed, the Simulator aims to provide the software and hardware infrastructure needed to model solid earth phenomena including global scale dynamics and mineralisation processes, crustal scale processes including plate tectonics, mountain building, interacting fault system dynamics, and micro-scale processes that control the geological, physical and dynamic

  2. Colour in visualisation for computational fluid dynamics

    OpenAIRE

    Kinnear, D; Atherton, MA; Collins, MW; Dokhan, J; Karayiannis, TG

    2006-01-01

    Colour is used in computational fluid dynamic (CFD) simulations in two key ways. First it is used to visualise the geometry and allow the engineers to be confident that the model constructed is a good representation of the engineering situation. Once an analysis has been completed, colour is used in post-processing the data from the simulations to illustrate the complex fluid mechanic phenomena under investigation. This paper describes these two uses of colour and provides some examples to il...

  3. Search for β2 adrenergic receptor ligands by virtual screening via grid computing and investigation of binding modes by docking and molecular dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Qifeng Bai

    Full Text Available We designed a program called MolGridCal that can be used to screen small molecule database in grid computing on basis of JPPF grid environment. Based on MolGridCal program, we proposed an integrated strategy for virtual screening and binding mode investigation by combining molecular docking, molecular dynamics (MD simulations and free energy calculations. To test the effectiveness of MolGridCal, we screened potential ligands for β2 adrenergic receptor (β2AR from a database containing 50,000 small molecules. MolGridCal can not only send tasks to the grid server automatically, but also can distribute tasks using the screensaver function. As for the results of virtual screening, the known agonist BI-167107 of β2AR is ranked among the top 2% of the screened candidates, indicating MolGridCal program can give reasonable results. To further study the binding mode and refine the results of MolGridCal, more accurate docking and scoring methods are used to estimate the binding affinity for the top three molecules (agonist BI-167107, neutral antagonist alprenolol and inverse agonist ICI 118,551. The results indicate agonist BI-167107 has the best binding affinity. MD simulation and free energy calculation are employed to investigate the dynamic interaction mechanism between the ligands and β2AR. The results show that the agonist BI-167107 also has the lowest binding free energy. This study can provide a new way to perform virtual screening effectively through integrating molecular docking based on grid computing, MD simulations and free energy calculations. The source codes of MolGridCal are freely available at http://molgridcal.codeplex.com.

  4. Effect of Inlet Velocity on Heat Transfer Process in a Novel Photo-Fermentation Biohydrogen Production Bioreactor using Computational Fluid Dynamics Simulation

    Directory of Open Access Journals (Sweden)

    Zhiping Zhang

    2014-11-01

    Full Text Available Temperature is one of the most important parameters in biohydrogen production by way of photo-fermentation. Enzymatic hydrolysate of corncob powder was utilized as a substrate. Computational fluid dynamics (CFD modeling was conducted to simulate the temperature distribution in an up-flow baffle photo-bioreactor (UBPB. Commercial software, GAMBIT, was utilized to mesh the photobioreactor geometry, while the software FLUENT was adopted to simulate the heat transfer in the photo-fermentation process. The inlet velocity had a marked impact on heat transfer; the most optimum velocity value was 0.0036 m•s-1 because it had the smallest temperature fluctuation and the most uniform temperature distribution. When the velocity decreased from 0.0036 m•s-1 to 0.0009 m•s-1, more heat was accumulated. The results obtained from the established model were consistent to the actual situation by comparing the simulation values and experimental values. The hydrogen production simulation verified that the novel UBPB was suitable for biohydrogen production by photosynthetic bacteria because of its uniform temperature and lighting distribution, with the serpentine flow pattern also providing mixing without additional energy input, thus enhancing the mass transfer and biohydrogen yield.

  5. Application of computational fluid dynamics for the simulation of cryogenic molecular sieve bed absorber of hydrogen isotopes recovery system for Indian LLCB-TBM

    Energy Technology Data Exchange (ETDEWEB)

    Gayathri Devi, V.; Sircar, A.; Sarkar, B. [Institute of Plasma Research, Bhat, Gandhinagar, Gujarar (India)

    2015-03-15

    One of the most challenging tasks in the design of the fuel cycle system lies in the effective design of Tritium Extraction System (TES) which involves proper extraction and purification of tritium in the fuel cycle of the fusion reactor. Indian Lead Lithium cooled Ceramic Breeder Test Blanket Module (LLCB-TBM) would extract hydrogen isotopes through Cryogenic Molecular Sieve Bed (CMSB) adsorber system. A prototype Hydrogen Isotopes Recovery System (HIRS) is being developed to validate the concepts for tritium extraction by adsorption mass transfer mechanism. In this study, a design model has been developed and analyzed to simulate the adsorption mass transfer kinetics in a fixed bed adsorption column. The simulation leads primarily to effective design of HIRS, which is a state-of-the-art technology. The paper describes the process simulation approach and the results of Computational Fluid Dynamics (CFD) analysis. The effects of different operating conditions are studied to investigate their influence on the hydrogen isotopes adsorption capacity. The results of the present simulation study would be used to understand the best optimized transport phenomenon before realizing the TES as a system for LLCB-TBM. (authors)

  6. Computer simulation of driven Alfven waves

    International Nuclear Information System (INIS)

    Geary, J.L. Jr.

    1986-01-01

    The first particle simulation study of shear Alfven wave resonance heating is presented. Particle simulation codes self-consistently follow the time evolution of the individual and collective aspects of particle dynamics as well as wave dynamics in a fully nonlinear fashion. Alfven wave heating is a possible means of increasing the temperature of magnetized plasmas. A new particle simulation model was developed for this application that incorporates Darwin's formulation of the electromagnetic fields with a guiding center approximation for electron motion perpendicular to the ambient magnetic field. The implementation of this model and the examination of its theoretical and computational properties are presented. With this model, several cases of Alfven wave heating is examined in both uniform and nonuniform simulation systems in a two dimensional slab. For the inhomogeneous case studies, the kinetic Alfven wave develops in the vicinity of the shear Alfven resonance region

  7. Computable Types for Dynamic Systems

    NARCIS (Netherlands)

    P.J. Collins (Pieter); K. Ambos-Spies; B. Loewe; W. Merkle

    2009-01-01

    textabstractIn this paper, we develop a theory of computable types suitable for the study of dynamic systems in discrete and continuous time. The theory uses type-two effectivity as the underlying computational model, but we quickly develop a type system which can be manipulated abstractly, but for

  8. Computer simulation of ductile fracture

    International Nuclear Information System (INIS)

    Wilkins, M.L.; Streit, R.D.

    1979-01-01

    Finite difference computer simulation programs are capable of very accurate solutions to problems in plasticity with large deformations and rotation. This opens the possibility of developing models of ductile fracture by correlating experiments with equivalent computer simulations. Selected experiments were done to emphasize different aspects of the model. A difficult problem is the establishment of a fracture-size effect. This paper is a study of the strain field around notched tensile specimens of aluminum 6061-T651. A series of geometrically scaled specimens are tested to fracture. The scaled experiments are conducted for different notch radius-to-diameter ratios. The strains at fracture are determined from computer simulations. An estimate is made of the fracture-size effect

  9. Numerical characteristics of quantum computer simulation

    Science.gov (United States)

    Chernyavskiy, A.; Khamitov, K.; Teplov, A.; Voevodin, V.; Voevodin, Vl.

    2016-12-01

    The simulation of quantum circuits is significantly important for the implementation of quantum information technologies. The main difficulty of such modeling is the exponential growth of dimensionality, thus the usage of modern high-performance parallel computations is relevant. As it is well known, arbitrary quantum computation in circuit model can be done by only single- and two-qubit gates, and we analyze the computational structure and properties of the simulation of such gates. We investigate the fact that the unique properties of quantum nature lead to the computational properties of the considered algorithms: the quantum parallelism make the simulation of quantum gates highly parallel, and on the other hand, quantum entanglement leads to the problem of computational locality during simulation. We use the methodology of the AlgoWiki project (algowiki-project.org) to analyze the algorithm. This methodology consists of theoretical (sequential and parallel complexity, macro structure, and visual informational graph) and experimental (locality and memory access, scalability and more specific dynamic characteristics) parts. Experimental part was made by using the petascale Lomonosov supercomputer (Moscow State University, Russia). We show that the simulation of quantum gates is a good base for the research and testing of the development methods for data intense parallel software, and considered methodology of the analysis can be successfully used for the improvement of the algorithms in quantum information science.

  10. Parallelization of quantum molecular dynamics simulation code

    International Nuclear Information System (INIS)

    Kato, Kaori; Kunugi, Tomoaki; Shibahara, Masahiko; Kotake, Susumu

    1998-02-01

    A quantum molecular dynamics simulation code has been developed for the analysis of the thermalization of photon energies in the molecule or materials in Kansai Research Establishment. The simulation code is parallelized for both Scalar massively parallel computer (Intel Paragon XP/S75) and Vector parallel computer (Fujitsu VPP300/12). Scalable speed-up has been obtained with a distribution to processor units by division of particle group in both parallel computers. As a result of distribution to processor units not only by particle group but also by the particles calculation that is constructed with fine calculations, highly parallelization performance is achieved in Intel Paragon XP/S75. (author)

  11. A computational fluid dynamics and effectiveness-NTU based co-simulation approach for flow mal-distribution analysis in microchannel heat exchanger headers

    International Nuclear Information System (INIS)

    Huang, Long; Lee, Moon Soo; Saleh, Khaled; Aute, Vikrant; Radermacher, Reinhard

    2014-01-01

    Refrigerant flow mal-distribution is a practical challenge in most microchannel heat exchangers (MCHXs) applications. Geometry design, uneven heat transfer and pressure drop in the different microchannel tubes are three main reasons leading to the flow mal-distribution. To efficiently and accurately account for these three effects, a new MCHX co-simulation approach is proposed in this paper. The proposed approach combines a detailed header simulation based on computational fluid dynamics (CFD) and a robust effectiveness-based finite volume tube-side heat transfer and refrigerant flow modeling tool. The co-simulation concept is demonstrated on a ten-tube MCHX case study. Gravity effect and uneven airflow effect were numerically analyzed using both water and condensing R134a as the working fluids. The approach was validated against experimental data for an automotive R134a condenser. The inlet header was cut open after the experimental data had been collected. The detailed header geometry was reproduced using the proposed CFD header model. Good prediction accuracy was achieved compared to the experimental data. The presented co-simulation approach is capable of predicting detailed refrigerant flow behavior while accurately predicts the overall heat exchanger performance. - Highlights: •MCHX header flow distribution is analyzed by a co-simulation approach. •The proposed method is capable of simulating both single-phase and two-phase flow. •An actual header geometry is reproduced in the CFD header model. •The modeling work is experimentally validated with good accuracy. •Gravity effect and air side mal-distribution are accounted for

  12. Magnetic resonance imaging and computational fluid dynamics (CFD) simulations of rabbit nasal airflows for the development of hybrid CFD/PBPK models.

    Science.gov (United States)

    Corley, R A; Minard, K R; Kabilan, S; Einstein, D R; Kuprat, A P; Harkema, J R; Kimbell, J S; Gargas, M L; Kinzell, John H

    2009-05-01

    The percentages of total airflows over the nasal respiratory and olfactory epithelium of female rabbits were calculated from computational fluid dynamics (CFD) simulations of steady-state inhalation. These airflow calculations, along with nasal airway geometry determinations, are critical parameters for hybrid CFD/physiologically based pharmacokinetic models that describe the nasal dosimetry of water-soluble or reactive gases and vapors in rabbits. CFD simulations were based upon three-dimensional computational meshes derived from magnetic resonance images of three adult female New Zealand White (NZW) rabbits. In the anterior portion of the nose, the maxillary turbinates of rabbits are considerably more complex than comparable regions in rats, mice, monkeys, or humans. This leads to a greater surface area to volume ratio in this region and thus the potential for increased extraction of water soluble or reactive gases and vapors in the anterior portion of the nose compared to many other species. Although there was considerable interanimal variability in the fine structures of the nasal turbinates and airflows in the anterior portions of the nose, there was remarkable consistency between rabbits in the percentage of total inspired airflows that reached the ethmoid turbinate region (approximately 50%) that is presumably lined with olfactory epithelium. These latter results (airflows reaching the ethmoid turbinate region) were higher than previous published estimates for the male F344 rat (19%) and human (7%). These differences in regional airflows can have significant implications in interspecies extrapolations of nasal dosimetry.

  13. Scale-up and optimization of biohydrogen production reactor from laboratory-scale to industrial-scale on the basis of computational fluid dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xu; Ding, Jie; Guo, Wan-Qian; Ren, Nan-Qi [State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, 202 Haihe Road, Nangang District, Harbin, Heilongjiang 150090 (China)

    2010-10-15

    The objective of conducting experiments in a laboratory is to gain data that helps in designing and operating large-scale biological processes. However, the scale-up and design of industrial-scale biohydrogen production reactors is still uncertain. In this paper, an established and proven Eulerian-Eulerian computational fluid dynamics (CFD) model was employed to perform hydrodynamics assessments of an industrial-scale continuous stirred-tank reactor (CSTR) for biohydrogen production. The merits of the laboratory-scale CSTR and industrial-scale CSTR were compared and analyzed on the basis of CFD simulation. The outcomes demonstrated that there are many parameters that need to be optimized in the industrial-scale reactor, such as the velocity field and stagnation zone. According to the results of hydrodynamics evaluation, the structure of industrial-scale CSTR was optimized and the results are positive in terms of advancing the industrialization of biohydrogen production. (author)

  14. Evaluation of the impact of carotid artery bifurcation angle on hemodynamics by use of computational fluid dynamics: a simulation and volunteer study.

    Science.gov (United States)

    Saho, Tatsunori; Onishi, Hideo

    2016-07-01

    In this study, we evaluated the hemodynamics of carotid artery bifurcation with various geometries using simulated and volunteer models based on magnetic resonance imaging (MRI). Computational fluid dynamics (CFD) was analyzed by use of OpenFOAM. The velocity distribution, streamline, and wall shear stress (WSS) were evaluated in a simulated model with known bifurcation angles (30°, 40°, 50°, 60°, derived from patients' data) and in three-dimensional (3D) healthy volunteer models. Separated flow was observed at the outer side of the bifurcation, and large bifurcation models represented upstream transfer of the point. Local WSS values at the outer bifurcation [both simulated (100 Pa). The bifurcation angle had a significant negative correlation with the WSS value (p<0.05). The results of this study show that the carotid artery bifurcation angle is related to the WSS value. This suggests that hemodynamic stress can be estimated based on the carotid artery geometry. The construction of a clinical database for estimation of developing atherosclerosis is warranted.

  15. FORECAST OF THE DYNAMICS FLOODING OF THE CRIMEAN AREA DURING OF FLASH FLOODS IN 2012ON THE BASIS COMPUTER SIMULATION

    Directory of Open Access Journals (Sweden)

    E. O. Agafonnikova

    2014-01-01

    Full Text Available The dynamics features of the surface waters for the territory of the Crimea area of Krasnodar region in flash flood conditions have been studied. The parameters of flooding depending on the precipitation intensity have been defined.

  16. Computer Simulation of Diffraction Patterns.

    Science.gov (United States)

    Dodd, N. A.

    1983-01-01

    Describes an Apple computer program (listing available from author) which simulates Fraunhofer and Fresnel diffraction using vector addition techniques (vector chaining) and allows user to experiment with different shaped multiple apertures. Graphics output include vector resultants, phase difference, diffraction patterns, and the Cornu spiral…

  17. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 6; Issue 3. Computer Based Modelling and Simulation - Modelling Deterministic Systems. N K Srinivasan. General Article Volume 6 Issue 3 March 2001 pp 46-54. Fulltext. Click here to view fulltext PDF. Permanent link:

  18. Simulation of thermal fluid dynamics in parabolic trough receiver tubes with direct steam generation using the computer code ATHLET

    Energy Technology Data Exchange (ETDEWEB)

    Hoffmann, Alexander; Merk, Bruno [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany); Hirsch, Tobias; Pitz-Paal, Robert [DLR Deutsches Zentrum fuer Luft- und Raumfahrt e.V., Stuttgart (Germany). Inst. fuer Solarforschung

    2014-06-15

    In the present feasibility study the system code ATHLET, which originates from nuclear engineering, is applied to a parabolic trough test facility. A model of the DISS (DIrect Solar Steam) test facility at Plataforma Solar de Almeria in Spain is assembled and the results of the simulations are compared to measured data and the simulation results of the Modelica library 'DissDyn'. A profound comparison between ATHLET Mod 3.0 Cycle A and the 'DissDyn' library reveals the capabilities of these codes. The calculated mass and energy balance in the ATHLET simulations are in good agreement with the results of the measurements and confirm the applicability for thermodynamic simulations of DSG processes in principle. Supplementary, the capabilities of the 6-equation model with transient momentum balances in ATHLET are used to study the slip between liquid and gas phases and to investigate pressure wave oscillations after a sudden valve closure. (orig.)

  19. Biomass Gasifier for Computer Simulation; Biomassa foergasare foer Computer Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Hansson, Jens; Leveau, Andreas; Hulteberg, Christian [Nordlight AB, Limhamn (Sweden)

    2011-08-15

    This report is an effort to summarize the existing data on biomass gasifiers as the authors have taken part in various projects aiming at computer simulations of systems that include biomass gasification. Reliable input data is paramount for any computer simulation, but so far there is no easy-accessible biomass gasifier database available for this purpose. This study aims at benchmarking current and past gasifier systems in order to create a comprehensive database for computer simulation purposes. The result of the investigation is presented in a Microsoft Excel sheet, so that the user easily can implement the data in their specific model. In addition to provide simulation data, the technology is described briefly for every studied gasifier system. The primary pieces of information that are sought for are temperatures, pressures, stream compositions and energy consumption. At present the resulting database contains 17 gasifiers, with one or more gasifier within the different gasification technology types normally discussed in this context: 1. Fixed bed 2. Fluidised bed 3. Entrained flow. It also contains gasifiers in the range from 100 kW to 120 MW, with several gasifiers in between these two values. Finally, there are gasifiers representing both direct and indirect heating. This allows for a more qualified and better available choice of starting data sets for simulations. In addition to this, with multiple data sets available for several of the operating modes, sensitivity analysis of various inputs will improve simulations performed. However, there have been fewer answers to the survey than expected/hoped for, which could have improved the database further. However, the use of online sources and other public information has to some extent counterbalanced the low response frequency of the survey. In addition to that, the database is preferred to be a living document, continuously updated with new gasifiers and improved information on existing gasifiers.

  20. Computer simulation of replacement sequences in copper

    International Nuclear Information System (INIS)

    Schiffgens, J.O.; Schwartz, D.W.; Ariyasu, R.G.; Cascadden, S.E.

    1978-01-01

    Results of computer simulations of , , and replacement sequences in copper are presented, including displacement thresholds, focusing energies, energy losses per replacement, and replacement sequence lengths. These parameters are tabulated for six interatomic potentials and shown to vary in a systematic way with potential stiffness and range. Comparisons of results from calculations made with ADDES, a quasi-dynamical code, and COMENT, a dynamical code, show excellent agreement, demonstrating that the former can be calibrated and used satisfactorily in the analysis of low energy displacement cascades. Upper limits on , , and replacement sequences were found to be approximately 10, approximately 30, and approximately 14 replacements, respectively. (author)

  1. Filtration theory using computer simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bergman, W.; Corey, I. [Lawrence Livermore National Lab., CA (United States)

    1997-08-01

    We have used commercially available fluid dynamics codes based on Navier-Stokes theory and the Langevin particle equation of motion to compute the particle capture efficiency and pressure drop through selected two- and three-dimensional fiber arrays. The approach we used was to first compute the air velocity vector field throughout a defined region containing the fiber matrix. The particle capture in the fiber matrix is then computed by superimposing the Langevin particle equation of motion over the flow velocity field. Using the Langevin equation combines the particle Brownian motion, inertia and interception mechanisms in a single equation. In contrast, most previous investigations treat the different capture mechanisms separately. We have computed the particle capture efficiency and the pressure drop through one, 2-D and two, 3-D fiber matrix elements. 5 refs., 11 figs.

  2. Computer Modelling of Dynamic Processes

    Directory of Open Access Journals (Sweden)

    B. Rybakin

    2000-10-01

    Full Text Available Results of numerical modeling of dynamic problems are summed in the article up. These problems are characteristic for various areas of human activity, in particular for problem solving in ecology. The following problems are considered in the present work: computer modeling of dynamic effects on elastic-plastic bodies, calculation and determination of performances of gas streams in gas cleaning equipment, modeling of biogas formation processes.

  3. Computer simulation in cell radiobiology

    International Nuclear Information System (INIS)

    Yakovlev, A.Y.; Zorin, A.V.

    1988-01-01

    This research monograph demonstrates the possible ways of using stochastic simulation for exploring cell kinetics, emphasizing the effects of cell radiobiology. In vitro kinetics of normal and irradiated cells is the main subject, but some approaches to the simulation of controlled cell systems are considered as well: the epithelium of the small intestine in mice taken as a case in point. Of particular interest is the evaluation of simulation modelling as a tool for gaining insight into biological processes and hence the new inferences from concrete experimental data, concerning regularities in cell population response to irradiation. The book is intended to stimulate interest among computer science specialists in developing new, more efficient means for the simulation of cell systems and to help radiobiologists in interpreting the experimental data

  4. An iterative approach to dynamic simulation of 3D rigid body motions for real-time interactive computer animation

    NARCIS (Netherlands)

    Overveld, van C.W.A.M.

    1991-01-01

    A method is presented for approximating the motions of linked 3-dimensional rigid body systems that may be applied in the context of interactive motion specification for computer animation. The method is based on decoupling the ballistic (free) component of the motion of the points that constitute

  5. Lattice dynamics of Ba1-xKxBiO3 as studied by neutron scattering and computer simulation

    International Nuclear Information System (INIS)

    Belushkin, A.V.; Vagov, A.V.; Zemlyanov, M.G.; Parshin, P.P.

    1991-01-01

    A time-of-flight neutron inelastic scattering study of the lattice dynamics of Ba 1-x K x BiO 3 for x=0.0 and x=0.4 has been performed for the temperatures 10 K, 80 K and 290 K. No temperature effects were found for the generalized phonon density of states. The phonon spectrum of a superconducting sample reveals less in number van Hove singularities and softens in comparison with that of the nonsuperconducting one. On the basis of the simple model for interatomic potential the lattice dynamics of this system was calculated. Some features of the structural phase diagram and the optical spectroscopy data were explained using this model. The calculated phonon density of states was found to be in good agreement with experiment. 36 refs.; 3 figs

  6. Dynamic 99mTc-MAG3 renography: images for quality control obtained by combining pharmacokinetic modelling, an anthropomorphic computer phantom and Monte Carlo simulated scintillation camera imaging

    Science.gov (United States)

    Brolin, Gustav; Sjögreen Gleisner, Katarina; Ljungberg, Michael

    2013-05-01

    In dynamic renal scintigraphy, the main interest is the radiopharmaceutical redistribution as a function of time. Quality control (QC) of renal procedures often relies on phantom experiments to compare image-based results with the measurement setup. A phantom with a realistic anatomy and time-varying activity distribution is therefore desirable. This work describes a pharmacokinetic (PK) compartment model for 99mTc-MAG3, used for defining a dynamic whole-body activity distribution within a digital phantom (XCAT) for accurate Monte Carlo (MC)-based images for QC. Each phantom structure is assigned a time-activity curve provided by the PK model, employing parameter values consistent with MAG3 pharmacokinetics. This approach ensures that the total amount of tracer in the phantom is preserved between time points, and it allows for modifications of the pharmacokinetics in a controlled fashion. By adjusting parameter values in the PK model, different clinically realistic scenarios can be mimicked, regarding, e.g., the relative renal uptake and renal transit time. Using the MC code SIMIND, a complete set of renography images including effects of photon attenuation, scattering, limited spatial resolution and noise, are simulated. The obtained image data can be used to evaluate quantitative techniques and computer software in clinical renography.

  7. Heat transfer study on open heat exchangers used in jaggery production modules – Computational Fluid Dynamics simulation and field data assessment

    International Nuclear Information System (INIS)

    La Madrid, Raul; Marcelo, Daniel; Orbegoso, Elder Mendoza; Saavedra, Rafael

    2016-01-01

    Highlights: • Heat transfer modeling and simulation between flue gases and sugar cane juice. • Use of Computational Fluid Dynamics to get thermal parameters of a jaggery furnace. • Data acquisition system installed in the jaggery production module. • Parametric analysis changing the flue-gases velocity to represent temperature drops. - Abstract: Jaggery (also called organic sugar) is a concentrated product of sugarcane juice that is produced in rural communities in the highlands and jungle of Peru. In the last few years there has been an increase in the exports of jaggery and higher volumes of production are required driving this activity from a rural process with small production to an industry seeking greater productivity. In this framework, optimization of the use of energy becomes essential for the proper development of the process of production and the correct performance of the involved equipment. Open heat exchangers made of stainless steel are used in the production of jaggery. These heat exchangers containing sugarcane juice are placed over a flue gas duct. The thermal energy contained in the gas is used to evaporate the water contained in the sugarcane juice thickening the juice and after evaporating almost all the water, a pasty crystalline yellow substance is left in the boiling pan which becomes solid after cooling, this is the jaggery. The modeling and simulation of heat transfer between the combustion gases and the juice is very important in order to improve the thermal efficiency of the process. It permits to know with a high level of detail the physical phenomena of heat transfer occurring from bagasse combustion flue gases to sugarcane juice. This paper presents the results of the numerical simulation of heat transfer phenomena in the open heat exchangers and those results are compared to field measured data. Numerical results about temperature drop of flue gases in the several locations of the jaggery furnace are in good accordance with

  8. Probing Cellular Dynamics with Mesoscopic Simulations

    DEFF Research Database (Denmark)

    Shillcock, Julian C.

    2010-01-01

    Cellular processes span a huge range of length and time scales from the molecular to the near-macroscopic. Understanding how effects on one scale influence, and are themselves influenced by, those on lower and higher scales is a critical issue for the construction of models in Systems Biology....... Advances in computing hardware and software now allow explicit simulation of some aspects of cellular dynamics close to the molecular scale. Vesicle fusion is one example of such a process. Experiments, however, typically probe cellular behavior from the molecular scale up to microns. Standard particle...... soon be coupled to Mass Action models allowing the parameters in such models to be continuously tuned according to the finer resolution simulation. This will help realize the goal of a computational cellular simulation that is able to capture the dynamics of membrane-associated processes...

  9. Biomes computed from simulated climatologies

    Energy Technology Data Exchange (ETDEWEB)

    Claussen, M.; Esch, M. [Max-Planck-Institut fuer Meteorologie, Hamburg (Germany)

    1994-01-01

    The biome model of Prentice et al. is used to predict global patterns of potential natural plant formations, or biomes, from climatologies simulated by ECHAM, a model used for climate simulations at the Max-Planck-Institut fuer Meteorologie. This study undertaken in order to show the advantage of this biome model in diagnosing the performance of a climate model and assessing effects of past and future climate changes predicted by a climate model. Good overall agreement is found between global patterns of biomes computed from observed and simulated data of present climate. But there are also major discrepancies indicated by a difference in biomes in Australia, in the Kalahari Desert, and in the Middle West of North America. These discrepancies can be traced back to in simulated rainfall as well as summer or winter temperatures. Global patterns of biomes computed from an ice age simulation reveal that North America, Europe, and Siberia should have been covered largely by tundra and taiga, whereas only small differences are for the tropical rain forests. A potential northeast shift of biomes is expected from a simulation with enhanced CO{sub 2} concentration according to the IPCC Scenario A. Little change is seen in the tropical rain forest and the Sahara. Since the biome model used is not capable of predicting chances in vegetation patterns due to a rapid climate change, the latter simulation to be taken as a prediction of chances in conditions favourable for the existence of certain biomes, not as a reduction of a future distribution of biomes. 15 refs., 8 figs., 2 tabs.

  10. Biomes computed from simulated climatologies

    Energy Technology Data Exchange (ETDEWEB)

    Claussen, W.; Esch, M.

    1992-09-01

    The biome model of Prentice et al. is used to predict global patterns of potential natural plant formations, or biomes, from climatologies simulated by ECHAM, a model used for climate simulations at the Max-Planck-Institut fuer Meteorologie. This study is undertaken in order to show the advantage of this biome model in comprehensively diagnosing the performance of a climate model and assessing effects of past and future climate changes predicted by a climate model. Good overall agreement is found between global patterns of biomes computed from observed and simulated data of present climate. But there are also major discrepancies indicated by a difference in biomes in Australia, in the Kalahari Desert, and in the Middle West of North America. These discrepancies can be traced back to failures in simulated rain fall as well as summer or winter temperatures. Global patterns of biomes computed from an ice age simulation reveal that North America, Europe, and Siberia should have been covered largely by tundra and taiga, whereas only small differences are seen for the tropical rain forests. A potential North-East shift of biomes is expected from a simulation with enhanced CO{sub 2} concentration according to the IPCC Scenario A. Little change is seen in the tropical rain forest and the Sahara. Since the biome model used is not capable of predicting changes in vegetation patterns due to a rapid climate change, the latter simulation has to be taken as a prediction of changes in conditions favorable for the existence of certain biomes, not as a prediction of a future distribution of biomes. (orig.).

  11. Computational Fluid Dynamics in Ventilation

    DEFF Research Database (Denmark)

    Nielsen, Peter V.; Allard, Francis; Awbi, Hazim B.

    2008-01-01

    Computational Fluid Dynamics in Ventilation Design is a new title in the is a new title in the REHVA guidebook series. The guidebook is written for people who need to use and discuss results based on CFD predictions, and it gives insight into the subject for those who are not used to work with CFD...

  12. Inversion based on computational simulations

    International Nuclear Information System (INIS)

    Hanson, K.M.; Cunningham, G.S.; Saquib, S.S.

    1998-01-01

    A standard approach to solving inversion problems that involve many parameters uses gradient-based optimization to find the parameters that best match the data. The authors discuss enabling techniques that facilitate application of this approach to large-scale computational simulations, which are the only way to investigate many complex physical phenomena. Such simulations may not seem to lend themselves to calculation of the gradient with respect to numerous parameters. However, adjoint differentiation allows one to efficiently compute the gradient of an objective function with respect to all the variables of a simulation. When combined with advanced gradient-based optimization algorithms, adjoint differentiation permits one to solve very large problems of optimization or parameter estimation. These techniques will be illustrated through the simulation of the time-dependent diffusion of infrared light through tissue, which has been used to perform optical tomography. The techniques discussed have a wide range of applicability to modeling including the optimization of models to achieve a desired design goal

  13. Parallel Computing for Brain Simulation.

    Science.gov (United States)

    Pastur-Romay, L A; Porto-Pazos, A B; Cedron, F; Pazos, A

    2017-01-01

    The human brain is the most complex system in the known universe, it is therefore one of the greatest mysteries. It provides human beings with extraordinary abilities. However, until now it has not been understood yet how and why most of these abilities are produced. For decades, researchers have been trying to make computers reproduce these abilities, focusing on both understanding the nervous system and, on processing data in a more efficient way than before. Their aim is to make computers process information similarly to the brain. Important technological developments and vast multidisciplinary projects have allowed creating the first simulation with a number of neurons similar to that of a human brain. This paper presents an up-to-date review about the main research projects that are trying to simulate and/or emulate the human brain. They employ different types of computational models using parallel computing: digital models, analog models and hybrid models. This review includes the current applications of these works, as well as future trends. It is focused on various works that look for advanced progress in Neuroscience and still others which seek new discoveries in Computer Science (neuromorphic hardware, machine learning techniques). Their most outstanding characteristics are summarized and the latest advances and future plans are presented. In addition, this review points out the importance of considering not only neurons: Computational models of the brain should also include glial cells, given the proven importance of astrocytes in information processing. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  14. FPGA-accelerated simulation of computer systems

    CERN Document Server

    Angepat, Hari; Chung, Eric S; Hoe, James C; Chung, Eric S

    2014-01-01

    To date, the most common form of simulators of computer systems are software-based running on standard computers. One promising approach to improve simulation performance is to apply hardware, specifically reconfigurable hardware in the form of field programmable gate arrays (FPGAs). This manuscript describes various approaches of using FPGAs to accelerate software-implemented simulation of computer systems and selected simulators that incorporate those techniques. More precisely, we describe a simulation architecture taxonomy that incorporates a simulation architecture specifically designed f

  15. Computational Flow Dynamic Simulation of Micro Flow Field Characteristics Drainage Device Used in the Process of Oil-Water Separation

    Directory of Open Access Journals (Sweden)

    Guangya Jin

    2017-01-01

    Full Text Available Aqueous crude oil often contains large amounts of produced water and heavy sediment, which seriously threats the safety of crude oil storage and transportation. Therefore, the proper design of crude oil tank drainage device is prerequisite for efficient purification of aqueous crude oil. In this work, the composition and physicochemical properties of crude oil samples were tested under the actual conditions encountered. Based on these data, an appropriate crude oil tank drainage device was developed using the principle of floating ball and multiphase flow. In addition, the flow field characteristics in the device were simulated and the contours and streamtraces of velocity magnitude at different nine moments were obtained. Meanwhile, the improvement of flow field characteristics after the addition of grids in crude oil tank drainage device was validated. These findings provide insights into the development of effective selection methods and serve as important references for oil-water separation process.

  16. Time reversibility, computer simulation, algorithms, chaos

    CERN Document Server

    Hoover, William Graham

    2012-01-01

    A small army of physicists, chemists, mathematicians, and engineers has joined forces to attack a classic problem, the "reversibility paradox", with modern tools. This book describes their work from the perspective of computer simulation, emphasizing the author's approach to the problem of understanding the compatibility, and even inevitability, of the irreversible second law of thermodynamics with an underlying time-reversible mechanics. Computer simulation has made it possible to probe reversibility from a variety of directions and "chaos theory" or "nonlinear dynamics" has supplied a useful vocabulary and a set of concepts, which allow a fuller explanation of irreversibility than that available to Boltzmann or to Green, Kubo and Onsager. Clear illustration of concepts is emphasized throughout, and reinforced with a glossary of technical terms from the specialized fields which have been combined here to focus on a common theme. The book begins with a discussion, contrasting the idealized reversibility of ba...

  17. Hat cycle dynamic simulation

    International Nuclear Information System (INIS)

    Trucco, A.; Corallo, C.; Pini Prato, A.; Porro, S.

    1999-01-01

    Among the innovative cycle recently proposed in literature, the Humid Air Turbine Cycle - Hat better seems to fulfil the main energy market requirements of today: High efficiency in a large power ranger, low pollution, low specific capital cost. The previous results of an analysis at partial load and transient conditions are here presented, where the Hat plant has been simulated using the original model implemented in LEGO environment [it

  18. Documentation and user guides for SPBLOB: a computer simulation model of the join population dynamics for loblolly pine and the southern pine beetle

    Science.gov (United States)

    John Bishir; James Roberds; Brian Strom; Xiaohai Wan

    2009-01-01

    SPLOB is a computer simulation model for the interaction between loblolly pine (Pinus taeda L.), the economically most important forest crop in the United States, and the southern pine beetle (SPB: Dendroctonus frontalis Zimm.), the major insect pest for this species. The model simulates loblolly pine stands from time of planting...

  19. Accelerating Climate Simulations Through Hybrid Computing

    Science.gov (United States)

    Zhou, Shujia; Sinno, Scott; Cruz, Carlos; Purcell, Mark

    2009-01-01

    Unconventional multi-core processors (e.g., IBM Cell B/E and NYIDIDA GPU) have emerged as accelerators in climate simulation. However, climate models typically run on parallel computers with conventional processors (e.g., Intel and AMD) using MPI. Connecting accelerators to this architecture efficiently and easily becomes a critical issue. When using MPI for connection, we identified two challenges: (1) identical MPI implementation is required in both systems, and; (2) existing MPI code must be modified to accommodate the accelerators. In response, we have extended and deployed IBM Dynamic Application Virtualization (DAV) in a hybrid computing prototype system (one blade with two Intel quad-core processors, two IBM QS22 Cell blades, connected with Infiniband), allowing for seamlessly offloading compute-intensive functions to remote, heterogeneous accelerators in a scalable, load-balanced manner. Currently, a climate solar radiation model running with multiple MPI processes has been offloaded to multiple Cell blades with approx.10% network overhead.

  20. A molecular dynamics simulation code ISIS

    International Nuclear Information System (INIS)

    Kambayashi, Shaw

    1992-06-01

    Computer simulation based on the molecular dynamics (MD) method has become an important tool complementary to experiments and theoretical calculations in a wide range of scientific fields such as physics, chemistry, biology, and so on. In the MD method, the Newtonian equations-of-motion of classical particles are integrated numerically to reproduce a phase-space trajectory of the system. In the 1980's, several new techniques have been developed for simulation at constant-temperature and/or constant-pressure in convenient to compare result of computer simulation with experimental results. We first summarize the MD method for both microcanonical and canonical simulations. Then, we present and overview of a newly developed ISIS (Isokinetic Simulation of Soft-spheres) code and its performance on various computers including vector processors. The ISIS code has a capability to make a MD simulation under constant-temperature condition by using the isokinetic constraint method. The equations-of-motion is integrated by a very accurate fifth-order finite differential algorithm. The bookkeeping method is also utilized to reduce the computational time. Furthermore, the ISIS code is well adopted for vector processing: Speedup ratio ranged from 16 to 24 times is obtained on a VP2600/10 vector processor. (author)

  1. Computer simulation at high pressure

    International Nuclear Information System (INIS)

    Alder, B.J.

    1977-11-01

    The use of either the Monte Carlo or molecular dynamics method to generate equations-of-state data for various materials at high pressure is discussed. Particular emphasis is given to phase diagrams, such as the generation of various types of critical lines for mixtures, melting, structural and electronic transitions in solids, two-phase ionic fluid systems of astrophysical interest, as well as a brief aside of possible eutectic behavior in the interior of the earth. Then the application of the molecular dynamics method to predict transport coefficients and the neutron scattering function is discussed with a view as to what special features high pressure brings out. Lastly, an analysis by these computational methods of the measured intensity and frequency spectrum of depolarized light and also of the deviation of the dielectric measurements from the constancy of the Clausius--Mosotti function is given that leads to predictions of how the electronic structure of an atom distorts with pressure

  2. Computer simulation of defect cluster

    Energy Technology Data Exchange (ETDEWEB)

    Kuramoto, Eiichi [Kyushu Univ., Kasuga, Fukuoka (Japan). Research Inst. for Applied Mechanics

    1996-04-01

    In order to elucidate individual element process of various defects and defect clusters of used materials under irradiation environments, interatomic potential with reliability was investigated. And for comparison with experimental results, it is often required to adopt the temperature effect and to investigate in details mechanism of one dimensional motion of micro conversion loop and so forth using the molecular dynamic (MD) method. Furthermore, temperature effect is also supposed for stable structure of defects and defect clusters, and many problems relating to alloy element are also remained. And, simulation on photon life at the defects and defect clusters thought to be important under comparison with equipment can also be supposed an improvement of effectiveness due to relation to theses products. In this paper, some topics in such flow was extracted to explain them. In particular, future important problems will be potential preparation of alloy, structure, dynamic behavior and limited temperature of intralattice atomic cluster. (G.K.)

  3. Computer simulation of hopper flow

    International Nuclear Information System (INIS)

    Potapov, A.V.; Campbell, C.S.

    1996-01-01

    This paper describes two-dimensional computer simulations of granular flow in plane hoppers. The simulations can reproduce an experimentally observed asymmetric unsteadiness for monodispersed particle sizes, but also could eliminate it by adding a small amount of polydispersity. This appears to be a result of the strong packings that may be formed by monodispersed particles and is thus a noncontinuum effect. The internal stress state was also sampled, which among other things, allows an evaluation of common assumptions made in granular material models. These showed that the internal friction coefficient is far from a constant, which is in contradiction to common models based on plasticity theory which assume that the material is always at the point of imminent yield. Furthermore, it is demonstrated that rapid granular flow theory, another common modeling technique, is inapplicable to this problem even near the exit where the flow is moving its fastest. copyright 1996 American Institute of Physics

  4. Simulation and computation in health physics training

    International Nuclear Information System (INIS)

    Lakey, S.R.A.; Gibbs, D.C.C.; Marchant, C.P.

    1980-01-01

    The Royal Naval College has devised a number of computer aided learning programmes applicable to health physics which include radiation shield design and optimisation, environmental impact of a reactor accident, exposure levels produced by an inert radioactive gas cloud, and the prediction of radiation detector response in various radiation field conditions. Analogue computers are used on reduced or fast time scales because time dependent phenomenon are not always easily assimilated in real time. The build-up and decay of fission products, the dynamics of intake of radioactive material and reactor accident dynamics can be effectively simulated. It is essential to relate these simulations to real time and the College applies a research reactor and analytical phantom to this end. A special feature of the reactor is a chamber which can be supplied with Argon-41 from reactor exhaust gases to create a realistic gaseous contamination environment. Reactor accident situations are also taught by using role playing sequences carried out in real time in the emergency facilities associated with the research reactor. These facilities are outlined and the training technique illustrated with examples of the calculations and simulations. The training needs of the future are discussed, with emphasis on optimisation and cost-benefit analysis. (H.K.)

  5. Computational Fluid Dynamics Simulation of Hydrodynamics and Stresses in the PhEur/USP Disintegration Tester Under Fed and Fasted Fluid Characteristics.

    Science.gov (United States)

    Kindgen, Sarah; Wachtel, Herbert; Abrahamsson, Bertil; Langguth, Peter

    2015-09-01

    Disintegration of oral solid dosage forms is a prerequisite for drug dissolution and absorption and is to a large extent dependent on the pressures and hydrodynamic conditions in the solution that the dosage form is exposed to. In this work, the hydrodynamics in the PhEur/USP disintegration tester were investigated using computational fluid dynamics (CFD). Particle image velocimetry was used to validate the CFD predictions. The CFD simulations were performed with different Newtonian and non-Newtonian fluids, representing fasted and fed states. The results indicate that the current design and operating conditions of the disintegration test device, given by the pharmacopoeias, are not reproducing the in vivo situation. This holds true for the hydrodynamics in the disintegration tester that generates Reynolds numbers dissimilar to the reported in vivo situation. Also, when using homogenized US FDA meal, representing the fed state, too high viscosities and relative pressures are generated. The forces acting on the dosage form are too small for all fluids compared to the in vivo situation. The lack of peristaltic contractions, which generate hydrodynamics and shear stress in vivo, might be the major drawback of the compendial device resulting in the observed differences between predicted and in vivo measured hydrodynamics. © 2015 Wiley Periodicals, Inc. and the American Pharmacists Association.

  6. Computational fluid dynamics simulation of the combustion process, emission formation and the flow field in an in-direct injection diesel engine

    Directory of Open Access Journals (Sweden)

    Barzegar Ramin

    2013-01-01

    Full Text Available In the present paper, the combustion process and emission formation in the Lister 8.1 I.D.I Diesel engine have been investigated using a Computational Fluid Dynamics (CFD code. The utilized model includes detailed spray atomization, mixture formation and distribution model which enable modeling the combustion process in spray/wall and spray/swirl interactions along with flow configurations. The analysis considers both part load and full load states. The global properties are presented separately resolved for the swirl chamber (pre-chamber and the main chamber. The results of model verify the fact that the equal amount of the fuel is burned in the main and pre-chamber at full load state while at part load the majority of the fuel is burned in the main chamber. Also, it is shown that the adherence of fuel spray on the pre-chamber walls is due to formation of a stagnation zone which prevents quick spray evaporation and plays an important role in the increase of soot mass fractions at this zone at full load conditions. The simulation results, such as the mean in-cylinder pressure, heat release rate and exhaust emissions are compared with the experimental data and show good agreement. This work also demonstrates the usefulness of multidimensional modeling for complex chamber geometries, such as in I.D.I Diesel engines, to gain more insight into the flow field, combustion process and emission formation.

  7. Application of computational fluid dynamics to closed-loop bioreactors: I. Characterization and simulation of fluid-flow pattern and oxygen transfer.

    Science.gov (United States)

    Littleton, Helen X; Daigger, Glen T; Strom, Peter F

    2007-06-01

    A full-scale, closed-loop bioreactor (Orbal oxidation ditch, Envirex brand technologies, Siemens, Waukesha, Wisconsin), previously examined for simultaneous biological nutrient removal (SBNR), was further evaluated using computational fluid dynamics (CFD). A CFD model was developed first by imparting the known momentum (calculated by tank fluid velocity and mass flowrate) to the fluid at the aeration disc region. Oxygen source (aeration) and sink (consumption) terms were introduced, and statistical analysis was applied to the CFD simulation results. The CFD model was validated with field data obtained from a test tank and a full-scale tank. The results indicated that CFD could predict the mixing pattern in closed-loop bioreactors. This enables visualization of the flow pattern, both with regard to flow velocity and dissolved-oxygen-distribution profiles. The velocity and oxygen-distribution gradients suggested that the flow patterns produced by directional aeration in closed-loop bioreactors created a heterogeneous environment that can result in dissolved oxygen variations throughout the bioreactor. Distinct anaerobic zones on a macroenvironment scale were not observed, but it is clear that, when flow passed around curves, a secondary spiral flow was generated. This second current, along with the main recirculation flow, could create alternating anaerobic and aerobic conditions vertically and horizontally, which would allow SBNR to occur. Reliable SBNR performance in Orbal oxidation ditches may be a result, at least in part, of such a spatially varying environment.

  8. Investigation of hemodynamics in the development of dissecting aneurysm within patient-specific dissecting aneurismal aortas using computational fluid dynamics (CFD) simulations.

    Science.gov (United States)

    Tse, Kwong Ming; Chiu, Peixuan; Lee, Heow Pueh; Ho, Pei

    2011-03-15

    Aortic dissecting aneurysm is one of the most catastrophic cardiovascular emergencies that carries high mortality. It was pointed out from clinical observations that the aneurysm development is likely to be related to the hemodynamics condition of the dissected aorta. In order to gain more insight on the formation and progression of dissecting aneurysm, hemodynamic parameters including flow pattern, velocity distribution, aortic wall pressure and shear stress, which are difficult to measure in vivo, are evaluated using numerical simulations. Pulsatile blood flow in patient-specific dissecting aneurismal aortas before and after the formation of lumenal aneurysm (pre-aneurysm and post-aneurysm) is investigated by computational fluid dynamics (CFD) simulations. Realistic time-dependent boundary conditions are prescribed at various arteries of the complete aorta models. This study suggests the helical development of false lumen around true lumen may be related to the helical nature of hemodynamic flow in aorta. Narrowing of the aorta is responsible for the massive recirculation in the poststenosis region in the lumenal aneurysm development. High pressure difference of 0.21 kPa between true and false lumens in the pre-aneurismal aorta infers the possible lumenal aneurysm site in the descending aorta. It is also found that relatively high time-averaged wall shear stress (in the range of 4-8 kPa) may be associated with tear initiation and propagation. CFD modeling assists in medical planning by providing blood flow patterns, wall pressure and wall shear stress. This helps to understand various phenomena in the development of dissecting aneurysm. Copyright © 2011 Elsevier Ltd. All rights reserved.

  9. Principles of computational fluid dynamics

    CERN Document Server

    Wesseling, Pieter

    2001-01-01

    The book is aimed at graduate students, researchers, engineers and physicists involved in flow computations. An up-to-date account is given of the present state-of-the-art of numerical methods employed in computational fluid dynamics. The underlying numerical principles are treated with a fair amount of detail, using elementary mathematical analysis. Attention is given to difficulties arising from geometric complexity of the flow domain and of nonuniform structured boundary-fitted grids. Uniform accuracy and efficiency for singular perturbation problems is studied, pointing the way to accurate computation of flows at high Reynolds number. Much attention is given to stability analysis, and useful stability conditions are provided, some of them new, for many numerical schemes used in practice. Unified methods for compressible and incompressible flows are discussed. Numerical analysis of the shallow-water equations is included. The theory of hyperbolic conservation laws is treated. Godunov's order barrier and ho...

  10. Dynamic modeling and simulation of wind turbines

    International Nuclear Information System (INIS)

    Ghafari Seadat, M.H.; Kheradmand Keysami, M.; Lari, H.R.

    2002-01-01

    Using wind energy for generating electricity in wind turbines is a good way for using renewable energies. It can also help to protect the environment. The main objective of this paper is dynamic modeling by energy method and simulation of a wind turbine aided by computer. In this paper, the equations of motion are extracted for simulating the system of wind turbine and then the behavior of the system become obvious by solving the equations. The turbine is considered with three blade rotor in wind direction, induced generator that is connected to the network and constant revolution for simulation of wind turbine. Every part of the wind turbine should be simulated for simulation of wind turbine. The main parts are blades, gearbox, shafts and generator

  11. Dislocation dynamics simulations in a cylinder

    International Nuclear Information System (INIS)

    Weinberger, Christopher R; Aubry, Sylvie; Cai, Wei; Lee, Seok-Woo

    2009-01-01

    In this work we describe how to perform dislocation dynamics simulations in a cylindrical geometry. An algorithm for computing the image stress is given in detail including methods for handling the singularity. Additional remesh rules address the problems of the cylindrical geometry and the required self consistency with mobility laws. Numerical studies benchmark the accuracy of the algorithms and the importance of handling the singularity correctly.

  12. Computer simulations applied in materials

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-07-01

    This workshop takes stock of the simulation methods applied to nuclear materials and discusses the conditions in which these methods can predict physical results when no experimental data are available. The main topic concerns the radiation effects in oxides and includes also the behaviour of fission products in ceramics, the diffusion and segregation phenomena and the thermodynamical properties under irradiation. This document brings together a report of the previous 2002 workshop and the transparencies of 12 presentations among the 15 given at the workshop: accommodation of uranium and plutonium in pyrochlores; radiation effects in La{sub 2}Zr{sub 2}O{sub 7} pyrochlores; first principle calculations of defects formation energies in the Y{sub 2}(Ti,Sn,Zr){sub 2}O{sub 7} pyrochlore system; an approximate approach to predicting radiation tolerant materials; molecular dynamics study of the structural effects of displacement cascades in UO{sub 2}; composition defect maps for A{sup 3+}B{sup 3+}O{sub 3} perovskites; NMR characterization of radiation damaged materials: using simulation to interpret the data; local structure in damaged zircon: a first principle study; simulation studies on SiC; insertion and diffusion of He in 3C-SiC; a review of helium in silica; self-trapped holes in amorphous silicon dioxide: their short-range structure revealed from electron spin resonance and optical measurements and opportunities for inferring intermediate range structure by theoretical modelling. (J.S.)

  13. Computer simulations applied in materials

    International Nuclear Information System (INIS)

    2003-01-01

    This workshop takes stock of the simulation methods applied to nuclear materials and discusses the conditions in which these methods can predict physical results when no experimental data are available. The main topic concerns the radiation effects in oxides and includes also the behaviour of fission products in ceramics, the diffusion and segregation phenomena and the thermodynamical properties under irradiation. This document brings together a report of the previous 2002 workshop and the transparencies of 12 presentations among the 15 given at the workshop: accommodation of uranium and plutonium in pyrochlores; radiation effects in La 2 Zr 2 O 7 pyrochlores; first principle calculations of defects formation energies in the Y 2 (Ti,Sn,Zr) 2 O 7 pyrochlore system; an approximate approach to predicting radiation tolerant materials; molecular dynamics study of the structural effects of displacement cascades in UO 2 ; composition defect maps for A 3+ B 3+ O 3 perovskites; NMR characterization of radiation damaged materials: using simulation to interpret the data; local structure in damaged zircon: a first principle study; simulation studies on SiC; insertion and diffusion of He in 3C-SiC; a review of helium in silica; self-trapped holes in amorphous silicon dioxide: their short-range structure revealed from electron spin resonance and optical measurements and opportunities for inferring intermediate range structure by theoretical modelling. (J.S.)

  14. Computer simulation of high energy displacement cascades

    International Nuclear Information System (INIS)

    Heinisch, H.L.

    1990-01-01

    A methodology developed for modeling many aspects of high energy displacement cascades with molecular level computer simulations is reviewed. The initial damage state is modeled in the binary collision approximation (using the MARLOWE computer code), and the subsequent disposition of the defects within a cascade is modeled with a Monte Carlo annealing simulation (the ALSOME code). There are few adjustable parameters, and none are set to physically unreasonable values. The basic configurations of the simulated high energy cascades in copper, i.e., the number, size and shape of damage regions, compare well with observations, as do the measured numbers of residual defects and the fractions of freely migrating defects. The success of these simulations is somewhat remarkable, given the relatively simple models of defects and their interactions that are employed. The reason for this success is that the behavior of the defects is very strongly influenced by their initial spatial distributions, which the binary collision approximation adequately models. The MARLOWE/ALSOME system, with input from molecular dynamics and experiments, provides a framework for investigating the influence of high energy cascades on microstructure evolution. (author)

  15. Dynamic computing random access memory

    International Nuclear Information System (INIS)

    Traversa, F L; Bonani, F; Pershin, Y V; Di Ventra, M

    2014-01-01

    The present von Neumann computing paradigm involves a significant amount of information transfer between a central processing unit and memory, with concomitant limitations in the actual execution speed. However, it has been recently argued that a different form of computation, dubbed memcomputing (Di Ventra and Pershin 2013 Nat. Phys. 9 200–2) and inspired by the operation of our brain, can resolve the intrinsic limitations of present day architectures by allowing for computing and storing of information on the same physical platform. Here we show a simple and practical realization of memcomputing that utilizes easy-to-build memcapacitive systems. We name this architecture dynamic computing random access memory (DCRAM). We show that DCRAM provides massively-parallel and polymorphic digital logic, namely it allows for different logic operations with the same architecture, by varying only the control signals. In addition, by taking into account realistic parameters, its energy expenditures can be as low as a few fJ per operation. DCRAM is fully compatible with CMOS technology, can be realized with current fabrication facilities, and therefore can really serve as an alternative to the present computing technology. (paper)

  16. A molecular dynamics simulation study of chloroform

    Science.gov (United States)

    Tironi, Ilario G.; van Gunsteren, Wilfred F.

    Three different chloroform models have been investigated using molecular dynamics computer simulation. The thermodynamic, structural and dynamic properties of the various models were investigated in detail. In particular, the potential energies, diffusion coefficients and rotational correlation times obtained for each model are compared with experiment. It is found that the theory of rotational Brownian motion fails in describing the rotational diffusion of chloroform. The force field of Dietz and Heinzinger was found to give good overall agreement with experiment. An extended investigation of this chloroform model has been performed. Values are reported for the isothermal compressibility, the thermal expansion coefficient and the constant volume heat capacity. The values agree well with experiment. The static and frequency dependent dielectric permittivity were computed from a 1·2 ns simulation conducted under reaction field boundary conditions. Considering the fact that the model is rigid with fixed partial charges, the static dielectric constant and Debye relaxation time compare well with experiment. From the same simulation the shear viscosity was computed using the off-diagonal elements of the pressure tensor, both via an Einstein type relation and via a Green-Kubo equation. The calculated viscosities show good agreement with experimental values. The excess Helmholtz energy is calculated using the thermodynamic integration technique and simulations of 50 and 80 ps. The value obtained for the excess Helmholtz energy matches the theoretical value within a few per cent.

  17. Computer simulation of molecular sorption in zeolites

    International Nuclear Information System (INIS)

    Calmiano, Mark Daniel

    2001-01-01

    The work presented in this thesis encompasses the computer simulation of molecular sorption. In Chapter 1 we outline the aims and objectives of this work. Chapter 2 follows in which an introduction to sorption in zeolites is presented, with discussion of structure and properties of the main zeolites studied. Chapter 2 concludes with a description of the principles and theories of adsorption. In Chapter 3 we describe the methodology behind the work carried out in this thesis. In Chapter 4 we present our first computational study, that of the sorption of krypton in silicalite. We describe work carried out to investigate low energy sorption sites of krypton in silicalite where we observe krypton to preferentially sorb into straight and sinusoidal channels over channel intersections. We simulate single step type I adsorption isotherms and use molecular dynamics to study the diffusion of krypton and obtain division coefficients and the activation energy. We compare our results to previous experimental and computational studies where we show our work to be in good agreement. In Chapter 5 we present a systematic study of the sorption of oxygen and nitrogen in five lithium substituted zeolites using a transferable interatomic potential that we have developed from ab initio calculations. We show increased loading of nitrogen compared to oxygen in all five zeolites studied as expected and simulate adsorption isotherms, which we compare to experimental and simulated data in the literature. In Chapter 6 we present work on the sorption of ferrocene in the zeolite NaY. We show that a simulated, low energy sorption site for ferrocene is correctly located by comparing to X-ray powder diffraction results for this same system. The thesis concludes with some overall conclusions and discussion of opportunities for future work. (author)

  18. Computational simulation of the blood separation process.

    Science.gov (United States)

    De Gruttola, Sandro; Boomsma, Kevin; Poulikakos, Dimos; Ventikos, Yiannis

    2005-08-01

    The aim of this work is to construct a computational fluid dynamics model capable of simulating the quasitransient process of apheresis. To this end a Lagrangian-Eulerian model has been developed which tracks the blood particles within a delineated two-dimensional flow domain. Within the Eulerian method, the fluid flow conservation equations within the separator are solved. Taking the calculated values of the flow field and using a Lagrangian method, the displacement of the blood particles is calculated. Thus, the local blood density within the separator at a given time step is known. Subsequently, the flow field in the separator is recalculated. This process continues until a quasisteady behavior is reached. The simulations show good agreement with experimental results. They shows a complete separation of plasma and red blood cells, as well as nearly complete separation of red blood cells and platelets. The white blood cells build clusters in the low concentrate cell bed.

  19. Description of the grout system dynamic simulation

    International Nuclear Information System (INIS)

    Zimmerman, B.D.

    1993-07-01

    The grout system dynamic computer simulation was created to allow investigation of the ability of the grouting system to meet established milestones, for various assumed system configurations and parameters. The simulation simulates the movement of tank waste through the system versus time, from initial storage tanks, through feed tanks and the grout plant, then finally to a grout vault. The simulation properly accounts for the following (1) time required to perform various actions or processes, (2) delays involved in gaining regulatory approval, (3) random system component failures, (4) limitations on equipment capacities, (5) available parallel components, and (6) different possible strategies for vault filling. The user is allowed to set a variety of system parameters for each simulation run. Currently, the output of a run primarily consists of a plot of projected grouting campaigns completed versus time, for comparison with milestones. Other outputs involving any model component can also be quickly created or deleted as desired. In particular, sensitivity runs where the effect of varying a model parameter (flow rates, delay times, number of feed tanks available, etc.) on the ability of the system to meet milestones can be made easily. The grout system simulation was implemented using the ITHINK* simulation language for Macintosh** computers

  20. Purex optimization by computer simulation

    International Nuclear Information System (INIS)

    Campbell, T.G.; McKibben, J.M.

    1980-08-01

    For the past 2 years computer simulation has been used to study the performance of several solvent extraction banks in the Purex facility at the Savannah River Plant in Aiken, South Carolina. Individual process parameters were varied about their normal base case values to determine their individual effects on concentration profiles and end-stream compositions. The data are presented in graphical form to show the extent to which product losses, decontamination factors, solvent extraction bank inventories of fissile materials, and other key properties are affected by process changes. Presented in this way, the data are useful for adapting flowsheet conditions to a particular feed material or product specification, and for evaluating nuclear safety as related to bank inventories

  1. Computer simulations of shear thickening of concentrated dispersions

    NARCIS (Netherlands)

    Boersma, W.H.; Laven, J.; Stein, H.N.

    1995-01-01

    Stokesian dynamics computer simulations were performed on monolayers of equally sized spheres. The influence of repulsive and attractive forces on the rheological behavior and on the microstructure were studied. Under specific conditions shear thickening could be observed in the simulations, usually

  2. Computer Code for Nanostructure Simulation

    Science.gov (United States)

    Filikhin, Igor; Vlahovic, Branislav

    2009-01-01

    Due to their small size, nanostructures can have stress and thermal gradients that are larger than any macroscopic analogue. These gradients can lead to specific regions that are susceptible to failure via processes such as plastic deformation by dislocation emission, chemical debonding, and interfacial alloying. A program has been developed that rigorously simulates and predicts optoelectronic properties of nanostructures of virtually any geometrical complexity and material composition. It can be used in simulations of energy level structure, wave functions, density of states of spatially configured phonon-coupled electrons, excitons in quantum dots, quantum rings, quantum ring complexes, and more. The code can be used to calculate stress distributions and thermal transport properties for a variety of nanostructures and interfaces, transport and scattering at nanoscale interfaces and surfaces under various stress states, and alloy compositional gradients. The code allows users to perform modeling of charge transport processes through quantum-dot (QD) arrays as functions of inter-dot distance, array order versus disorder, QD orientation, shape, size, and chemical composition for applications in photovoltaics and physical properties of QD-based biochemical sensors. The code can be used to study the hot exciton formation/relation dynamics in arrays of QDs of different shapes and sizes at different temperatures. It also can be used to understand the relation among the deposition parameters and inherent stresses, strain deformation, heat flow, and failure of nanostructures.

  3. High performance computations using dynamical nucleation theory

    International Nuclear Information System (INIS)

    Windus, T L; Crosby, L D; Kathmann, S M

    2008-01-01

    Chemists continue to explore the use of very large computations to perform simulations that describe the molecular level physics of critical challenges in science. In this paper, we describe the Dynamical Nucleation Theory Monte Carlo (DNTMC) model - a model for determining molecular scale nucleation rate constants - and its parallel capabilities. The potential for bottlenecks and the challenges to running on future petascale or larger resources are delineated. A 'master-slave' solution is proposed to scale to the petascale and will be developed in the NWChem software. In addition, mathematical and data analysis challenges are described

  4. GROSS- GAMMA RAY OBSERVATORY ATTITUDE DYNAMICS SIMULATOR

    Science.gov (United States)

    Garrick, J.

    1994-01-01

    The Gamma Ray Observatory (GRO) spacecraft will constitute a major advance in gamma ray astronomy by offering the first opportunity for comprehensive observations in the range of 0.1 to 30,000 megaelectronvolts (MeV). The Gamma Ray Observatory Attitude Dynamics Simulator, GROSS, is designed to simulate this mission. The GRO Dynamics Simulator consists of three separate programs: the Standalone Profile Program; the Simulator Program, which contains the Simulation Control Input/Output (SCIO) Subsystem, the Truth Model (TM) Subsystem, and the Onboard Computer (OBC) Subsystem; and the Postprocessor Program. The Standalone Profile Program models the environment of the spacecraft and generates a profile data set for use by the simulator. This data set contains items such as individual external torques; GRO spacecraft, Tracking and Data Relay Satellite (TDRS), and solar and lunar ephemerides; and star data. The Standalone Profile Program is run before a simulation. The SCIO subsystem is the executive driver for the simulator. It accepts user input, initializes parameters, controls simulation, and generates output data files and simulation status display. The TM subsystem models the spacecraft dynamics, sensors, and actuators. It accepts ephemerides, star data, and environmental torques from the Standalone Profile Program. With these and actuator commands from the OBC subsystem, the TM subsystem propagates the current state of the spacecraft and generates sensor data for use by the OBC and SCIO subsystems. The OBC subsystem uses sensor data from the TM subsystem, a Kalman filter (for attitude determination), and control laws to compute actuator commands to the TM subsystem. The OBC subsystem also provides output data to the SCIO subsystem for output to the analysts. The Postprocessor Program is run after simulation is completed. It generates printer and CRT plots and tabular reports of the simulated data at the direction of the user. GROSS is written in FORTRAN 77 and

  5. Computer simulations of the mouse spermatogenic cycle

    Directory of Open Access Journals (Sweden)

    Debjit Ray

    2014-12-01

    Full Text Available The spermatogenic cycle describes the periodic development of germ cells in the testicular tissue. The temporal–spatial dynamics of the cycle highlight the unique, complex, and interdependent interaction between germ and somatic cells, and are the key to continual sperm production. Although understanding the spermatogenic cycle has important clinical relevance for male fertility and contraception, there are a number of experimental obstacles. For example, the lengthy process cannot be visualized through dynamic imaging, and the precise action of germ cells that leads to the emergence of testicular morphology remains uncharacterized. Here, we report an agent-based model that simulates the mouse spermatogenic cycle on a cross-section of the seminiferous tubule over a time scale of hours to years, while considering feedback regulation, mitotic and meiotic division, differentiation, apoptosis, and movement. The computer model is able to elaborate the germ cell dynamics in a time-lapse movie format, allowing us to trace individual cells as they change state and location. More importantly, the model provides mechanistic understanding of the fundamentals of male fertility, namely how testicular morphology and sperm production are achieved. By manipulating cellular behaviors either individually or collectively in silico, the model predicts causal events for the altered arrangement of germ cells upon genetic or environmental perturbations. This in silico platform can serve as an interactive tool to perform long-term simulation and to identify optimal approaches for infertility treatment and contraceptive development.

  6. CASY: a dynamic simulation of the gas-cooled fast breeder reactor core auxiliary cooling system. Volume II. Example computer run

    Energy Technology Data Exchange (ETDEWEB)

    1979-09-01

    A listing of a CASY computer run is presented. It was initiated from a demand terminal and, therefore, contains the identification ST0952. This run also contains an INDEX listing of the subroutine UPDATE. The run includes a simulated scram transient at 30 seconds.

  7. CASY: a dynamic simulation of the gas-cooled fast breeder reactor core auxiliary cooling system. Volume II. Example computer run

    International Nuclear Information System (INIS)

    1979-09-01

    A listing of a CASY computer run is presented. It was initiated from a demand terminal and, therefore, contains the identification ST0952. This run also contains an INDEX listing of the subroutine UPDATE. The run includes a simulated scram transient at 30 seconds

  8. Computer simulation model for the striped bass young-of-the-year population in the Hudson River. [Effects of entrainment and impingement at power plants on population dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Eraslan, A.H.; Van Winkle, W.; Sharp, R.D.; Christensen, S.W.; Goodyear, C.P.; Rush, R.M.; Fulkerson, W.

    1975-09-01

    This report presents a daily transient (tidal-averaged), longitudinally one-dimensional (cross-section-averaged) computer simulation model for the assessment of the entrainment and impingement impacts of power plant operations on young-of-the-year populations of the striped bass, Morone saxatilis, in the Hudson River.

  9. Computer simulation games in population and education.

    Science.gov (United States)

    Moreland, R S

    1988-01-01

    Computer-based simulation games are effective training tools that have several advantages. They enable players to learn in a nonthreatening manner and develop strategies to achieve goals in a dynamic environment. They also provide visual feedback on the effects of players' decisions, encourage players to explore and experiment with options before making final decisions, and develop players' skills in analysis, decision making, and cooperation. 2 games have been developed by the Research Triangle Institute for public-sector planning agencies interested in or dealing with developing countries. The UN Population and Development Game teaches players about the interaction between population variables and the national economy and how population policies complement other national policies, such as education. The BRIDGES Education Planning Game focuses on the effects education has on national policies. In both games, the computer simulates the reactions of a fictional country's socioeconomic system to players' decisions. Players can change decisions after seeing their effects on a computer screen and thus can improve their performance in achieving goals.

  10. An introduction to computer simulation methods applications to physical systems

    CERN Document Server

    Gould, Harvey; Christian, Wolfgang

    2007-01-01

    Now in its third edition, this book teaches physical concepts using computer simulations. The text incorporates object-oriented programming techniques and encourages readers to develop good programming habits in the context of doing physics. Designed for readers at all levels , An Introduction to Computer Simulation Methods uses Java, currently the most popular programming language. Introduction, Tools for Doing Simulations, Simulating Particle Motion, Oscillatory Systems, Few-Body Problems: The Motion of the Planets, The Chaotic Motion of Dynamical Systems, Random Processes, The Dynamics of Many Particle Systems, Normal Modes and Waves, Electrodynamics, Numerical and Monte Carlo Methods, Percolation, Fractals and Kinetic Growth Models, Complex Systems, Monte Carlo Simulations of Thermal Systems, Quantum Systems, Visualization and Rigid Body Dynamics, Seeing in Special and General Relativity, Epilogue: The Unity of Physics For all readers interested in developing programming habits in the context of doing phy...

  11. Computer-graphic visualization of dynamics

    International Nuclear Information System (INIS)

    Stewart, H.B.

    1986-01-01

    As engineered systems become increasingly sophisticated and complex, questions of efficiency, reliability, and safety demand the application of more powerful methods of analysis. One indication of this is the accelerating trend away from purely static or quasi-steady system modeling toward models that include essentially dynamic behavior. It is here that the qualitative ideas of nonlinear dynamics, dealing as they do with the most typical behavior in real dynamical systems, can be expected to play an increasingly prominent role. As part of a continuing investigation of the most important low-order differential equations, an interactive computer graphics environment has been created for the study of systems in three-dimensional phase space. This environment makes available the basic control of both numerical simulation and graphic visualization by a specially designed menu system. A key ingredient in this environment is the possibility of graphic communication not only from machine to man, but also from man to machine. Thus to specify the starting point for a numerical integration, for example, the user points to a location in phase space on the screen of the graphics terminal (using crosshairs or a mouse and cursor), bypassing the necessity to give numerical values of the phase-space coordinates. By devising a flexible computer interface which implements conceptual approaches to phase-space analysis of dynamical systems, significant advances in understanding of prototypical differential equations have been achieved

  12. Understanding Islamist political violence through computational social simulation

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-01-01

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

  13. Vehicle dynamics modeling and simulation

    CERN Document Server

    Schramm, Dieter; Bardini, Roberto

    2014-01-01

    The authors examine in detail the fundamentals and mathematical descriptions of the dynamics of automobiles. In this context different levels of complexity will be presented, starting with basic single-track models up to complex three-dimensional multi-body models. A particular focus is on the process of establishing mathematical models on the basis of real cars and the validation of simulation results. The methods presented are explained in detail by means of selected application scenarios.

  14. Principles of computational fluid dynamics

    International Nuclear Information System (INIS)

    Wesseling, P.

    2001-01-01

    The book is aimed at graduate students, researchers, engineers and physicists involved in flow computations. An up-to-date account is given of the present state- of-the-art of numerical methods employed in computational fluid dynamics. The underlying numerical principles are treated with a fair amount of detail, using elementary mathematical analysis. Attention is given to difficulties arising from geometric complexity of the flow domain and of nonuniform structured boundary-fitted grids. Uniform accuracy and efficiency for singular perturbation problems is studied, pointing the way to accurate computation of flows at high Reynolds number. Much attention is given to stability analysis, and useful stability conditions are provided, some of them new, for many numerical schemes used in practice. Unified methods for compressible and incompressible flows are discussed. Numerical analysis of the shallow-water equations is included. The theory of hyperbolic conservation laws is treated. Godunov's order barrier and how to overcome it by means of slope-limited schemes is discussed. An introduction is given to efficient iterative solution methods, using Krylov subspace and multigrid acceleration. Many pointers are given to recent literature, to help the reader to quickly reach the current research frontier. (orig.)

  15. Hydration dynamics in water clusters via quantum molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-05-28

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

  16. Discrete Event Simulation Computers can be used to simulate the ...

    Indian Academy of Sciences (India)

    IAS Admin

    people who use computers every moment of their waking lives, others even ... How is discrete event simulation different from other kinds of simulation? ... time, energy consumption .... Schedule the CustomerDeparture event for this customer.

  17. Computer Simulations of Lipid Nanoparticles

    Directory of Open Access Journals (Sweden)

    Xavier F. Fernandez-Luengo

    2017-12-01

    Full Text Available Lipid nanoparticles (LNP are promising soft matter nanomaterials for drug delivery applications. In spite of their interest, little is known about the supramolecular organization of the components of these self-assembled nanoparticles. Here, we present a molecular dynamics simulation study, employing the Martini coarse-grain forcefield, of self-assembled LNPs made by tripalmitin lipid in water. We also study the adsorption of Tween 20 surfactant as a protective layer on top of the LNP. We show that, at 310 K (the temperature of interest in biological applications, the structure of the lipid nanoparticles is similar to that of a liquid droplet, in which the lipids show no nanostructuration and have high mobility. We show that, for large enough nanoparticles, the hydrophilic headgroups develop an interior surface in the NP core that stores liquid water. The surfactant is shown to organize in an inhomogeneous way at the LNP surface, with patches with high surfactant concentrations and surface patches not covered by surfactant.

  18. High-Performance Modeling of Carbon Dioxide Sequestration by Coupling Reservoir Simulation and Molecular Dynamics

    KAUST Repository

    Bao, Kai; Yan, Mi; Allen, Rebecca; Salama, Amgad; Lu, Ligang; Jordan, Kirk E.; Sun, Shuyu; Keyes, David E.

    2015-01-01

    The present work describes a parallel computational framework for carbon dioxide (CO2) sequestration simulation by coupling reservoir simulation and molecular dynamics (MD) on massively parallel high-performance-computing (HPC) systems

  19. Fluid dynamics applications of the Illiac IV computer

    Science.gov (United States)

    Maccormack, R. W.; Stevens, K. G., Jr.

    1976-01-01

    The Illiac IV is a parallel-structure computer with computing power an order of magnitude greater than that of conventional computers. It can be used for experimental tasks in fluid dynamics which can be simulated more economically, for simulating flows that cannot be studied by experiment, and for combining computer and experimental simulations. The architecture of Illiac IV is described, and the use of its parallel operation is demonstrated on the example of its solution of the one-dimensional wave equation. For fluid dynamics problems, a special FORTRAN-like vector programming language was devised, called CFD language. Two applications are described in detail: (1) the determination of the flowfield around the space shuttle, and (2) the computation of transonic turbulent separated flow past a thick biconvex airfoil.

  20. Computer simulations for the nano-scale

    International Nuclear Information System (INIS)

    Stich, I.

    2007-01-01

    A review of methods for computations for the nano-scale is presented. The paper should provide a convenient starting point into computations for the nano-scale as well as a more in depth presentation for those already working in the field of atomic/molecular-scale modeling. The argument is divided in chapters covering the methods for description of the (i) electrons, (ii) ions, and (iii) techniques for efficient solving of the underlying equations. A fairly broad view is taken covering the Hartree-Fock approximation, density functional techniques and quantum Monte-Carlo techniques for electrons. The customary quantum chemistry methods, such as post Hartree-Fock techniques, are only briefly mentioned. Description of both classical and quantum ions is presented. The techniques cover Ehrenfest, Born-Oppenheimer, and Car-Parrinello dynamics. The strong and weak points of both principal and technical nature are analyzed. In the second part we introduce a number of applications to demonstrate the different approximations and techniques introduced in the first part. They cover a wide range of applications such as non-simple liquids, surfaces, molecule-surface interactions, applications in nano technology, etc. These more in depth presentations, while certainly not exhaustive, should provide information on technical aspects of the simulations, typical parameters used, and ways of analysis of the huge amounts of data generated in these large-scale supercomputer simulations. (author)

  1. Dynamic simulation of LMFBR systems

    International Nuclear Information System (INIS)

    Agrawal, A.K.; Khatib-Rahbar, M.

    1980-01-01

    This review article focuses on the dynamic analysis of liquid-metal-cooled fast breeder reactor systems in the context of protected transients. Following a brief discussion on various design and simulation approaches, a critical review of various models for in-reactor components, intermediate heat exchangers, heat transport systems and the steam generating system is presented. A brief discussion on choice of fuels as well as core and blanket system designs is also included. Numerical considerations for obtaining system-wide steady-state and transient solutions are discussed, and examples of various system transients are presented. Another area of major interest is verification of phenomenological models. Various steps involved in the code and model verification are briefly outlined. The review concludes by posing some further areas of interest in fast reactor dynamics and safety. (author)

  2. Computer Simulation of Developmental Processes and ...

    Science.gov (United States)

    Rationale: Recent progress in systems toxicology and synthetic biology have paved the way to new thinking about in vitro/in silico modeling of developmental processes and toxicities, both for embryological and reproductive impacts. Novel in vitro platforms such as 3D organotypic culture models, engineered microscale tissues and complex microphysiological systems (MPS), together with computational models and computer simulation of tissue dynamics, lend themselves to a integrated testing strategies for predictive toxicology. As these emergent methodologies continue to evolve, they must be integrally tied to maternal/fetal physiology and toxicity of the developing individual across early lifestage transitions, from fertilization to birth, through puberty and beyond. Scope: This symposium will focus on how the novel technology platforms can help now and in the future, with in vitro/in silico modeling of complex biological systems for developmental and reproductive toxicity issues, and translating systems models into integrative testing strategies. The symposium is based on three main organizing principles: (1) that novel in vitro platforms with human cells configured in nascent tissue architectures with a native microphysiological environments yield mechanistic understanding of developmental and reproductive impacts of drug/chemical exposures; (2) that novel in silico platforms with high-throughput screening (HTS) data, biologically-inspired computational models of

  3. Dynamics of Information as Natural Computation

    Directory of Open Access Journals (Sweden)

    Gordana Dodig Crnkovic

    2011-08-01

    Full Text Available Processes considered rendering information dynamics have been studied, among others in: questions and answers, observations, communication, learning, belief revision, logical inference, game-theoretic interactions and computation. This article will put the computational approaches into a broader context of natural computation, where information dynamics is not only found in human communication and computational machinery but also in the entire nature. Information is understood as representing the world (reality as an informational web for a cognizing agent, while information dynamics (information processing, computation realizes physical laws through which all the changes of informational structures unfold. Computation as it appears in the natural world is more general than the human process of calculation modeled by the Turing machine. Natural computing is epitomized through the interactions of concurrent, in general asynchronous computational processes which are adequately represented by what Abramsky names “the second generation models of computation” [1] which we argue to be the most general representation of information dynamics.

  4. Human motion simulation predictive dynamics

    CERN Document Server

    Abdel-Malek, Karim

    2013-01-01

    Simulate realistic human motion in a virtual world with an optimization-based approach to motion prediction. With this approach, motion is governed by human performance measures, such as speed and energy, which act as objective functions to be optimized. Constraints on joint torques and angles are imposed quite easily. Predicting motion in this way allows one to use avatars to study how and why humans move the way they do, given specific scenarios. It also enables avatars to react to infinitely many scenarios with substantial autonomy. With this approach it is possible to predict dynamic motion without having to integrate equations of motion -- rather than solving equations of motion, this approach solves for a continuous time-dependent curve characterizing joint variables (also called joint profiles) for every degree of freedom. Introduces rigorous mathematical methods for digital human modelling and simulation Focuses on understanding and representing spatial relationships (3D) of biomechanics Develops an i...

  5. Computer Simulation of the UMER Gridded Gun

    CERN Document Server

    Haber, Irving; Friedman, Alex; Grote, D P; Kishek, Rami A; Reiser, Martin; Vay, Jean-Luc; Zou, Yun

    2005-01-01

    The electron source in the University of Maryland Electron Ring (UMER) injector employs a grid 0.15 mm from the cathode to control the current waveform. Under nominal operating conditions, the grid voltage during the current pulse is sufficiently positive relative to the cathode potential to form a virtual cathode downstream of the grid. Three-dimensional computer simulations have been performed that use the mesh refinement capability of the WARP particle-in-cell code to examine a small region near the beam center in order to illustrate some of the complexity that can result from such a gridded structure. These simulations have been found to reproduce the hollowed velocity space that is observed experimentally. The simulations also predict a complicated time-dependent response to the waveform applied to the grid during the current turn-on. This complex temporal behavior appears to result directly from the dynamics of the virtual cathode formation and may therefore be representative of the expected behavior in...

  6. Dynamic X-ray computed tomography

    International Nuclear Information System (INIS)

    Grangeat, P.

    2003-01-01

    Paper Dynamic computed tomography (CT) imaging aims at reconstructing image sequences where the dynamic nature of the living human body is of primary interest. Main concerned applications are image-guided interventional procedures, functional studies and cardiac imaging. The introduction of ultra-fast rotating gantries along with multi-row detectors and in near future area detectors allows a huge progress toward the imaging of moving organs with low-contrast resolution. This paper gives an overview of the different concepts used in dynamic CT. A new reconstruction algorithm based on a voxel-specific dynamic evolution compensation is also presented. It provides four-dimensional image sequences with accurate spatio-temporal information, where each frame is reconstructed using a long-scan acquisition mode on several half-turns. In the same time, this technique permits to reduce the dose delivered per rotation while keeping the same signal to noise ratio for every frame using an adaptive motion-compensated temporal averaging. Results are illustrated on simulated data. (authors)

  7. Sophistication of computational science and fundamental physics simulations

    International Nuclear Information System (INIS)

    Ishiguro, Seiji; Ito, Atsushi; Usami, Shunsuke; Ohtani, Hiroaki; Sakagami, Hitoshi; Toida, Mieko; Hasegawa, Hiroki; Horiuchi, Ritoku; Miura, Hideaki

    2016-01-01

    Numerical experimental reactor research project is composed of the following studies: (1) nuclear fusion simulation research with a focus on specific physical phenomena of specific equipment, (2) research on advanced simulation method to increase predictability or expand its application range based on simulation, (3) visualization as the foundation of simulation research, (4) research for advanced computational science such as parallel computing technology, and (5) research aiming at elucidation of fundamental physical phenomena not limited to specific devices. Specifically, a wide range of researches with medium- to long-term perspectives are being developed: (1) virtual reality visualization, (2) upgrading of computational science such as multilayer simulation method, (3) kinetic behavior of plasma blob, (4) extended MHD theory and simulation, (5) basic plasma process such as particle acceleration due to interaction of wave and particle, and (6) research related to laser plasma fusion. This paper reviews the following items: (1) simultaneous visualization in virtual reality space, (2) multilayer simulation of collisionless magnetic reconnection, (3) simulation of microscopic dynamics of plasma coherent structure, (4) Hall MHD simulation of LHD, (5) numerical analysis for extension of MHD equilibrium and stability theory, (6) extended MHD simulation of 2D RT instability, (7) simulation of laser plasma, (8) simulation of shock wave and particle acceleration, and (9) study on simulation of homogeneous isotropic MHD turbulent flow. (A.O.)

  8. Framework for utilizing computational devices within simulation

    Directory of Open Access Journals (Sweden)

    Miroslav Mintál

    2013-12-01

    Full Text Available Nowadays there exist several frameworks to utilize a computation power of graphics cards and other computational devices such as FPGA, ARM and multi-core processors. The best known are either low-level and need a lot of controlling code or are bounded only to special graphic cards. Furthermore there exist more specialized frameworks, mainly aimed to the mathematic field. Described framework is adjusted to use in a multi-agent simulations. Here it provides an option to accelerate computations when preparing simulation and mainly to accelerate a computation of simulation itself.

  9. Distributed simulation of large computer systems

    International Nuclear Information System (INIS)

    Marzolla, M.

    2001-01-01

    Sequential simulation of large complex physical systems is often regarded as a computationally expensive task. In order to speed-up complex discrete-event simulations, the paradigm of Parallel and Distributed Discrete Event Simulation (PDES) has been introduced since the late 70s. The authors analyze the applicability of PDES to the modeling and analysis of large computer system; such systems are increasingly common in the area of High Energy and Nuclear Physics, because many modern experiments make use of large 'compute farms'. Some feasibility tests have been performed on a prototype distributed simulator

  10. Zonal methods and computational fluid dynamics

    International Nuclear Information System (INIS)

    Atta, E.H.

    1985-01-01

    Recent advances in developing numerical algorithms for solving fluid flow problems, and the continuing improvement in the speed and storage of large scale computers have made it feasible to compute the flow field about complex and realistic configurations. Current solution methods involve the use of a hierarchy of mathematical models ranging from the linearized potential equation to the Navier Stokes equations. Because of the increasing complexity of both the geometries and flowfields encountered in practical fluid flow simulation, there is a growing emphasis in computational fluid dynamics on the use of zonal methods. A zonal method is one that subdivides the total flow region into interconnected smaller regions or zones. The flow solutions in these zones are then patched together to establish the global flow field solution. Zonal methods are primarily used either to limit the complexity of the governing flow equations to a localized region or to alleviate the grid generation problems about geometrically complex and multicomponent configurations. This paper surveys the application of zonal methods for solving the flow field about two and three-dimensional configurations. Various factors affecting their accuracy and ease of implementation are also discussed. From the presented review it is concluded that zonal methods promise to be very effective for computing complex flowfields and configurations. Currently there are increasing efforts to improve their efficiency, versatility, and accuracy

  11. Self-study manual for introduction to computational fluid dynamics

    OpenAIRE

    Nabatov, Andrey

    2017-01-01

    Computational Fluid Dynamics (CFD) is the branch of Fluid Mechanics and Computational Physics that plays a decent role in modern Mechanical Engineering Design process due to such advantages as relatively low cost of simulation comparing with conduction of real experiment, an opportunity to easily correct the design of a prototype prior to manufacturing of the final product and a wide range of application: mixing, acoustics, cooling and aerodynamics. This makes CFD particularly and Computation...

  12. A computational fluid dynamics simulation of the hypersonic flight of the Pegasus(TM) vehicle using an artificial viscosity model and a nonlinear filtering method. M.S. Thesis

    Science.gov (United States)

    Mendoza, John Cadiz

    1995-01-01

    The computational fluid dynamics code, PARC3D, is tested to see if its use of non-physical artificial dissipation affects the accuracy of its results. This is accomplished by simulating a shock-laminar boundary layer interaction and several hypersonic flight conditions of the Pegasus(TM) launch vehicle using full artificial dissipation, low artificial dissipation, and the Engquist filter. Before the filter is applied to the PARC3D code, it is validated in one-dimensional and two-dimensional form in a MacCormack scheme against the Riemann and convergent duct problem. For this explicit scheme, the filter shows great improvements in accuracy and computational time as opposed to the nonfiltered solutions. However, for the implicit PARC3D code it is found that the best estimate of the Pegasus experimental heat fluxes and surface pressures is the simulation utilizing low artificial dissipation and no filter. The filter does improve accuracy over the artificially dissipative case but at a computational expense greater than that achieved by the low artificial dissipation case which has no computational time penalty and shows better results. For the shock-boundary layer simulation, the filter does well in terms of accuracy for a strong impingement shock but not as well for weaker shock strengths. Furthermore, for the latter problem the filter reduces the required computational time to convergence by 18.7 percent.

  13. Parallel Monte Carlo simulation of aerosol dynamics

    KAUST Repository

    Zhou, K.

    2014-01-01

    A highly efficient Monte Carlo (MC) algorithm is developed for the numerical simulation of aerosol dynamics, that is, nucleation, surface growth, and coagulation. Nucleation and surface growth are handled with deterministic means, while coagulation is simulated with a stochastic method (Marcus-Lushnikov stochastic process). Operator splitting techniques are used to synthesize the deterministic and stochastic parts in the algorithm. The algorithm is parallelized using the Message Passing Interface (MPI). The parallel computing efficiency is investigated through numerical examples. Near 60% parallel efficiency is achieved for the maximum testing case with 3.7 million MC particles running on 93 parallel computing nodes. The algorithm is verified through simulating various testing cases and comparing the simulation results with available analytical and/or other numerical solutions. Generally, it is found that only small number (hundreds or thousands) of MC particles is necessary to accurately predict the aerosol particle number density, volume fraction, and so forth, that is, low order moments of the Particle Size Distribution (PSD) function. Accurately predicting the high order moments of the PSD needs to dramatically increase the number of MC particles. 2014 Kun Zhou et al.

  14. Approximation of quantum observables by molecular dynamics simulations

    KAUST Repository

    Sandberg, Mattias

    2016-01-01

    In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.

  15. Approximation of quantum observables by molecular dynamics simulations

    KAUST Repository

    Sandberg, Mattias

    2016-01-06

    In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.

  16. Analyzing Robotic Kinematics Via Computed Simulations

    Science.gov (United States)

    Carnahan, Timothy M.

    1992-01-01

    Computing system assists in evaluation of kinematics of conceptual robot. Displays positions and motions of robotic manipulator within work cell. Also displays interactions between robotic manipulator and other objects. Results of simulation displayed on graphical computer workstation. System includes both off-the-shelf software originally developed for automotive industry and specially developed software. Simulation system also used to design human-equivalent hand, to model optical train in infrared system, and to develop graphical interface for teleoperator simulation system.

  17. AceCloud: Molecular Dynamics Simulations in the Cloud.

    Science.gov (United States)

    Harvey, M J; De Fabritiis, G

    2015-05-26

    We present AceCloud, an on-demand service for molecular dynamics simulations. AceCloud is designed to facilitate the secure execution of large ensembles of simulations on an external cloud computing service (currently Amazon Web Services). The AceCloud client, integrated into the ACEMD molecular dynamics package, provides an easy-to-use interface that abstracts all aspects of interaction with the cloud services. This gives the user the experience that all simulations are running on their local machine, minimizing the learning curve typically associated with the transition to using high performance computing services.

  18. An Automated High Aspect Ratio Mesher for Computational Fluid Dynamics, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Computational fluid dynamics (CFD) simulations are routinely used while designing, analyzing, and optimizing air- and spacecraft. An important component of CFD...

  19. Understanding Emergency Care Delivery Through Computer Simulation Modeling.

    Science.gov (United States)

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

    2018-02-01

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

  20. Computer Simulation of a Hardwood Processing Plant

    Science.gov (United States)

    D. Earl Kline; Philip A. Araman

    1990-01-01

    The overall purpose of this paper is to introduce computer simulation as a decision support tool that can be used to provide managers with timely information. A simulation/animation modeling procedure is demonstrated for wood products manufacuring systems. Simulation modeling techniques are used to assist in identifying and solving problems. Animation is used for...

  1. Hierarchical calibration and validation framework of bench-scale computational fluid dynamics simulations for solvent-based carbon capture. Part 2: Chemical absorption across a wetted wall column: Original Research Article: Hierarchical calibration and validation framework of bench-scale computational fluid dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Chao [Pacific Northwest National Laboratory, Physical and Computational Sciences Directorate, Richland WA; Xu, Zhijie [Pacific Northwest National Laboratory, Physical and Computational Sciences Directorate, Richland WA; Lai, Kevin [Pacific Northwest National Laboratory, Physical and Computational Sciences Directorate, Richland WA; Whyatt, Greg [Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland WA; Marcy, Peter W. [Los Alamos National Laboratory, Statistical Sciences Group, Los Alamos NM; Sun, Xin [Oak Ridge National Laboratory, Energy and Transportation Science Division, Oak Ridge TN

    2017-10-24

    The first part of this paper (Part 1) presents a numerical model for non-reactive physical mass transfer across a wetted wall column (WWC). In Part 2, we improved the existing computational fluid dynamics (CFD) model to simulate chemical absorption occurring in a WWC as a bench-scale study of solvent-based carbon dioxide (CO2) capture. To generate data for WWC model validation, CO2 mass transfer across a monoethanolamine (MEA) solvent was first measured on a WWC experimental apparatus. The numerical model developed in this work has the ability to account for both chemical absorption and desorption of CO2 in MEA. In addition, the overall mass transfer coefficient predicted using traditional/empirical correlations is conducted and compared with CFD prediction results for both steady and wavy falling films. A Bayesian statistical calibration algorithm is adopted to calibrate the reaction rate constants in chemical absorption/desorption of CO2 across a falling film of MEA. The posterior distributions of the two transport properties, i.e., Henry’s constant and gas diffusivity in the non-reacting nitrous oxide (N2O)/MEA system obtained from Part 1 of this study, serves as priors for the calibration of CO2 reaction rate constants after using the N2O/CO2 analogy method. The calibrated model can be used to predict the CO2 mass transfer in a WWC for a wider range of operating conditions.

  2. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    GENERAL I ARTICLE. Computer Based ... universities, and later did system analysis, ... sonal computers (PC) and low cost software packages and tools. They can serve as useful learning experience through student projects. Models are .... Let us consider a numerical example: to calculate the velocity of a trainer aircraft ...

  3. Traffic flow dynamics data, models and simulation

    CERN Document Server

    Treiber, Martin

    2013-01-01

    This textbook provides a comprehensive and instructive coverage of vehicular traffic flow dynamics and modeling. It makes this fascinating interdisciplinary topic, which to date was only documented in parts by specialized monographs, accessible to a broad readership. Numerous figures and problems with solutions help the reader to quickly understand and practice the presented concepts. This book is targeted at students of physics and traffic engineering and, more generally, also at students and professionals in computer science, mathematics, and interdisciplinary topics. It also offers material for project work in programming and simulation at college and university level. The main part, after presenting different categories of traffic data, is devoted to a mathematical description of the dynamics of traffic flow, covering macroscopic models which describe traffic in terms of density, as well as microscopic many-particle models in which each particle corresponds to a vehicle and its driver. Focus chapters on ...

  4. Computational Fluid Dynamics Modeling of Bacillus anthracis ...

    Science.gov (United States)

    Journal Article Three-dimensional computational fluid dynamics and Lagrangian particle deposition models were developed to compare the deposition of aerosolized Bacillus anthracis spores in the respiratory airways of a human with that of the rabbit, a species commonly used in the study of anthrax disease. The respiratory airway geometries for each species were derived from computed tomography (CT) or µCT images. Both models encompassed airways that extended from the external nose to the lung with a total of 272 outlets in the human model and 2878 outlets in the rabbit model. All simulations of spore deposition were conducted under transient, inhalation-exhalation breathing conditions using average species-specific minute volumes. Four different exposure scenarios were modeled in the rabbit based upon experimental inhalation studies. For comparison, human simulations were conducted at the highest exposure concentration used during the rabbit experimental exposures. Results demonstrated that regional spore deposition patterns were sensitive to airway geometry and ventilation profiles. Despite the complex airway geometries in the rabbit nose, higher spore deposition efficiency was predicted in the upper conducting airways of the human at the same air concentration of anthrax spores. This greater deposition of spores in the upper airways in the human resulted in lower penetration and deposition in the tracheobronchial airways and the deep lung than that predict

  5. CORTAP: a coupled neutron kinetics-heat transfer digital computer program for the dynamic simulation of the high temperature gas cooled reactor core

    International Nuclear Information System (INIS)

    Cleveland, J.C.

    1977-01-01

    CORTAP (Core Transient Analysis Program) was developed to predict the dynamic behavior of the High Temperature Gas Cooled Reactor (HTGR) core under normal operational transients and postulated accident conditions. CORTAP is used both as a stand-alone component simulation and as part of the HTGR nuclear steam supply (NSS) system simulation code ORTAP. The core thermal neutronic response is determined by solving the heat transfer equations for the fuel, moderator and coolant in an average powered region of the reactor core. The space independent neutron kinetics equations are coupled to the heat transfer equations through a rapidly converging iterative technique. The code has the capability to determine conservative fuel, moderator, and coolant temperatures in the ''hot'' fuel region. For transients involving a reactor trip, the core heat generation rate is determined from an expression for decay heat following a scram. Nonlinear effects introduced by temperature dependent fuel, moderator, and coolant properties are included in the model. CORTAP predictions will be compared with dynamic test results obtained from the Fort St. Vrain reactor owned by Public Service of Colorado, and, based on these comparisons, appropriate improvements will be made in CORTAP

  6. Computer simulation of bounded plasmas

    International Nuclear Information System (INIS)

    Lawson, W.S.

    1987-01-01

    The problems of simulating a one-dimensional bounded plasma system using particles in a gridded space are systematically explored and solutions to them are given. Such problems include the injection of particles at the boundaries, the solution of Poisson's equation, and the inclusion of an external circuit between the confining boundaries. A recently discovered artificial cooling effect is explained as being a side-effect of quiet injection, and its potential for causing serious but subtle errors in bounded simulation is noted. The methods described in the first part of the thesis are then applied to the simulation of an extension of the Pierce diode problem, specifically a Pierce diode modified by an external circuit between the electrodes. The results of these simulations agree to high accuracy with theory when a theory exists, and also show some interesting chaotic behavior in certain parameter regimes. The chaotic behavior is described in detail

  7. Computer simulation of sputtering: A review

    International Nuclear Information System (INIS)

    Robinson, M.T.; Hou, M.

    1992-08-01

    In 1986, H. H. Andersen reviewed attempts to understand sputtering by computer simulation and identified several areas where further research was needed: potential energy functions for molecular dynamics (MD) modelling; the role of inelastic effects on sputtering, especially near the target surface; the modelling of surface binding in models based on the binary collision approximation (BCA); aspects of cluster emission in MD models; and angular distributions of sputtered particles. To these may be added kinetic energy distributions of sputtered particles and the relationships between MD and BCA models, as well as the development of intermediate models. Many of these topics are discussed. Recent advances in BCA modelling include the explicit evaluation of the time in strict BCA codes and the development of intermediate codes able to simulate certain many-particle problems realistically. Developments in MD modelling include the wide-spread use of many-body potentials in sputtering calculations, inclusion of realistic electron excitation and electron-phonon interactions, and several studies of cluster ion impacts on solid surfaces

  8. Dynamic simulation of an electrorheological fluid

    International Nuclear Information System (INIS)

    Bonnecaze, R.T.; Brady, J.F.

    1992-01-01

    A molecular-dynamics-like method is presented for the simulation of a suspension of dielectric particles in a nonconductive solvent forming an electrorheological fluid. The method accurately accounts for both hydrodynamic and electrostatic interparticle interactions from dilute volume fractions to closest packing for simultaneous shear and electric fields. The hydrodynamic interactions and rheology are determined with the Stokesian dynamics methodology, while the electrostatic interactions, in particular, the conservative electrostatic interparticle forces, are determined from the electrostatic energy of the suspension. The energy of the suspension is computed from the induced particle dipoles by a method previously developed [R. T. Bonnecaze and J. F. Brady, Proc. R. Soc. London, Ser. A 430, 285 (1990)]. Using the simulation, the dynamics can be directly correlated to the observed macroscopic rheology of the suspension for a range of the so-called Mason number, Ma, the ratio of viscous to electrostatic forces. The simulation is specifically applied to a monolayer of spherical particles of areal fraction 0.4 with a particle-to-fluid dielectric constant ratio of 4 for Ma=10 -4 to ∞. The effective viscosity of the suspension increases as Ma -1 or with the square of the electric field for small Ma and has a plateau value at large Ma, as is observed experimentally. This rheological behavior can be interpreted as Bingham plastic-like with a dynamic yield stress. The first normal stress difference is negative, and its magnitude increases as Ma -1 at small Ma with a large Ma plateau value of zero. In addition to the time averages of the rheology, the time traces of the viscosities are presented along with selected ''snapshots'' of the suspension microstructure

  9. Computational fluid dynamics in ventilation: Practical approach

    Science.gov (United States)

    Fontaine, J. R.

    The potential of computation fluid dynamics (CFD) for conceiving ventilation systems is shown through the simulation of five practical cases. The following examples are considered: capture of pollutants on a surface treating tank equipped with a unilateral suction slot in the presence of a disturbing air draft opposed to suction; dispersion of solid aerosols inside fume cupboards; performances comparison of two general ventilation systems in a silkscreen printing workshop; ventilation of a large open painting area; and oil fog removal inside a mechanical engineering workshop. Whereas the two first problems are analyzed through two dimensional numerical simulations, the three other cases require three dimensional modeling. For the surface treating tank case, numerical results are compared to laboratory experiment data. All simulations are carried out using EOL, a CFD software specially devised to deal with air quality problems in industrial ventilated premises. It contains many analysis tools to interpret the results in terms familiar to the industrial hygienist. Much experimental work has been engaged to validate the predictions of EOL for ventilation flows.

  10. Security Dynamics of Cloud Computing

    OpenAIRE

    Khan, Khaled M.

    2009-01-01

    This paper explores various dimensions of cloud computing security. It argues that security concerns of cloud computing need to be addressed from the perspective of individual stakeholder. Security focuses of cloud computing are essentially different in terms of its characteristics and business model. Conventional way of viewing as well as addressing security such as ‘bolting-in’ on the top of cloud computing may not work well. The paper attempts to portray the security spectrum necessary for...

  11. Traffic Dynamics of Computer Networks

    Science.gov (United States)

    Fekete, Attila

    2008-10-01

    Two important aspects of the Internet, namely the properties of its topology and the characteristics of its data traffic, have attracted growing attention of the physics community. My thesis has considered problems of both aspects. First I studied the stochastic behavior of TCP, the primary algorithm governing traffic in the current Internet, in an elementary network scenario consisting of a standalone infinite-sized buffer and an access link. The effect of the fast recovery and fast retransmission (FR/FR) algorithms is also considered. I showed that my model can be extended further to involve the effect of link propagation delay, characteristic of WAN. I continued my thesis with the investigation of finite-sized semi-bottleneck buffers, where packets can be dropped not only at the link, but also at the buffer. I demonstrated that the behavior of the system depends only on a certain combination of the parameters. Moreover, an analytic formula was derived that gives the ratio of packet loss rate at the buffer to the total packet loss rate. This formula makes it possible to treat buffer-losses as if they were link-losses. Finally, I studied computer networks from a structural perspective. I demonstrated through fluid simulations that the distribution of resources, specifically the link bandwidth, has a serious impact on the global performance of the network. Then I analyzed the distribution of edge betweenness in a growing scale-free tree under the condition that a local property, the in-degree of the "younger" node of an arbitrary edge, is known in order to find an optimum distribution of link capacity. The derived formula is exact even for finite-sized networks. I also calculated the conditional expectation of edge betweenness, rescaled for infinite networks.

  12. Computer Simulation Studies of Trishomocubane Heptapeptide of ...

    African Journals Online (AJOL)

    NICO

    Trishomocubane, molecular dynamics, Amber, CLASICO, β-turn, α-helical. 1. Introduction .... MD simulations of Ac-Ala3-Tris-Ala3-NHMe explicitly in MEOH. 3. Results and .... worthwhile to group all conformations into clusters according to.

  13. Direct modeling for computational fluid dynamics

    Science.gov (United States)

    Xu, Kun

    2015-06-01

    All fluid dynamic equations are valid under their modeling scales, such as the particle mean free path and mean collision time scale of the Boltzmann equation and the hydrodynamic scale of the Navier-Stokes (NS) equations. The current computational fluid dynamics (CFD) focuses on the numerical solution of partial differential equations (PDEs), and its aim is to get the accurate solution of these governing equations. Under such a CFD practice, it is hard to develop a unified scheme that covers flow physics from kinetic to hydrodynamic scales continuously because there is no such governing equation which could make a smooth transition from the Boltzmann to the NS modeling. The study of fluid dynamics needs to go beyond the traditional numerical partial differential equations. The emerging engineering applications, such as air-vehicle design for near-space flight and flow and heat transfer in micro-devices, do require further expansion of the concept of gas dynamics to a larger domain of physical reality, rather than the traditional distinguishable governing equations. At the current stage, the non-equilibrium flow physics has not yet been well explored or clearly understood due to the lack of appropriate tools. Unfortunately, under the current numerical PDE approach, it is hard to develop such a meaningful tool due to the absence of valid PDEs. In order to construct multiscale and multiphysics simulation methods similar to the modeling process of constructing the Boltzmann or the NS governing equations, the development of a numerical algorithm should be based on the first principle of physical modeling. In this paper, instead of following the traditional numerical PDE path, we introduce direct modeling as a principle for CFD algorithm development. Since all computations are conducted in a discretized space with limited cell resolution, the flow physics to be modeled has to be done in the mesh size and time step scales. Here, the CFD is more or less a direct

  14. Real time simulation method for fast breeder reactors dynamics

    International Nuclear Information System (INIS)

    Miki, Tetsushi; Mineo, Yoshiyuki; Ogino, Takamichi; Kishida, Koji; Furuichi, Kenji.

    1985-01-01

    The development of multi-purpose real time simulator models with suitable plant dynamics was made; these models can be used not only in training operators but also in designing control systems, operation sequences and many other items which must be studied for the development of new type reactors. The prototype fast breeder reactor ''Monju'' is taken as an example. Analysis is made on various factors affecting the accuracy and computer load of its dynamic simulation. A method is presented which determines the optimum number of nodes in distributed systems and time steps. The oscillations due to the numerical instability are observed in the dynamic simulation of evaporators with a small number of nodes, and a method to cancel these oscillations is proposed. It has been verified through the development of plant dynamics simulation codes that these methods can provide efficient real time dynamics models of fast breeder reactors. (author)

  15. A eural etwork Model for Dynamics Simulation

    African Journals Online (AJOL)

    Nafiisah

    Results 5 - 18 ... situations, such as a dynamic environment (e.g., a molecular dynamics (MD) simulation whereby an atom constantly changes its local environment and number ..... of systems including both small clusters and bulk structures. 7.

  16. Verification and validation in computational fluid dynamics

    Science.gov (United States)

    Oberkampf, William L.; Trucano, Timothy G.

    2002-04-01

    Verification and validation (V&V) are the primary means to assess accuracy and reliability in computational simulations. This paper presents an extensive review of the literature in V&V in computational fluid dynamics (CFD), discusses methods and procedures for assessing V&V, and develops a number of extensions to existing ideas. The review of the development of V&V terminology and methodology points out the contributions from members of the operations research, statistics, and CFD communities. Fundamental issues in V&V are addressed, such as code verification versus solution verification, model validation versus solution validation, the distinction between error and uncertainty, conceptual sources of error and uncertainty, and the relationship between validation and prediction. The fundamental strategy of verification is the identification and quantification of errors in the computational model and its solution. In verification activities, the accuracy of a computational solution is primarily measured relative to two types of highly accurate solutions: analytical solutions and highly accurate numerical solutions. Methods for determining the accuracy of numerical solutions are presented and the importance of software testing during verification activities is emphasized. The fundamental strategy of validation is to assess how accurately the computational results compare with the experimental data, with quantified error and uncertainty estimates for both. This strategy employs a hierarchical methodology that segregates and simplifies the physical and coupling phenomena involved in the complex engineering system of interest. A hypersonic cruise missile is used as an example of how this hierarchical structure is formulated. The discussion of validation assessment also encompasses a number of other important topics. A set of guidelines is proposed for designing and conducting validation experiments, supported by an explanation of how validation experiments are different

  17. Quantum simulations with noisy quantum computers

    Science.gov (United States)

    Gambetta, Jay

    Quantum computing is a new computational paradigm that is expected to lie beyond the standard model of computation. This implies a quantum computer can solve problems that can't be solved by a conventional computer with tractable overhead. To fully harness this power we need a universal fault-tolerant quantum computer. However the overhead in building such a machine is high and a full solution appears to be many years away. Nevertheless, we believe that we can build machines in the near term that cannot be emulated by a conventional computer. It is then interesting to ask what these can be used for. In this talk we will present our advances in simulating complex quantum systems with noisy quantum computers. We will show experimental implementations of this on some small quantum computers.

  18. Computer simulations of anomalous transport

    International Nuclear Information System (INIS)

    Lee, W.W.; Okuda, H.

    1980-07-01

    Numerical plasma simulations have been carried out to study: (1) the turbulent spectrum and anomalous plasma transport associated with a steady state electrostatic drift turbulence; and (2) the anomalous energy transport of electrons due to shear-Alfven waves in a finite-β plasma. For the simulation of the steady state drift turbulence, it is observed that, in the absence of magnetic shear, the turbulence is quenched to a low level when the rotational transform is a rational number, while the turbulent level remains high for an irrational rotational transform

  19. Computational methods for coupling microstructural and micromechanical materials response simulations

    Energy Technology Data Exchange (ETDEWEB)

    HOLM,ELIZABETH A.; BATTAILE,CORBETT C.; BUCHHEIT,THOMAS E.; FANG,HUEI ELIOT; RINTOUL,MARK DANIEL; VEDULA,VENKATA R.; GLASS,S. JILL; KNOROVSKY,GERALD A.; NEILSEN,MICHAEL K.; WELLMAN,GERALD W.; SULSKY,DEBORAH; SHEN,YU-LIN; SCHREYER,H. BUCK

    2000-04-01

    Computational materials simulations have traditionally focused on individual phenomena: grain growth, crack propagation, plastic flow, etc. However, real materials behavior results from a complex interplay between phenomena. In this project, the authors explored methods for coupling mesoscale simulations of microstructural evolution and micromechanical response. In one case, massively parallel (MP) simulations for grain evolution and microcracking in alumina stronglink materials were dynamically coupled. In the other, codes for domain coarsening and plastic deformation in CuSi braze alloys were iteratively linked. this program provided the first comparison of two promising ways to integrate mesoscale computer codes. Coupled microstructural/micromechanical codes were applied to experimentally observed microstructures for the first time. In addition to the coupled codes, this project developed a suite of new computational capabilities (PARGRAIN, GLAD, OOF, MPM, polycrystal plasticity, front tracking). The problem of plasticity length scale in continuum calculations was recognized and a solution strategy was developed. The simulations were experimentally validated on stockpile materials.

  20. Computer simulations of collisionless shock waves

    International Nuclear Information System (INIS)

    Leroy, M.M.

    1984-01-01

    A review of the contributions of particle computer simulations to the understanding of the physics of magnetic shock waves in collisionless plasmas is presented. The emphasis is on the relation between the computer simulation results, spacecraft observations of shocks in space, and related theories, rather than on technical aspects of the numerics. It is shown that much has been learned from the comparison of ISEE spacecraft observations of the terrestrial bow shock and particle computer simulations concerning the quasi-perpendicular, supercritical shock (ion scale structure, ion reflection mechanism and ultimate dissipation processes). Particle computer simulations have also had an appreciable prospective role in the investigation of the physics of quasi-parallel shocks, about which still little is known observationally. Moreover, these numerical techniques have helped to clarify the process of suprathermal ion rejection by the shock into the foreshock, and the subsequent evolution of the ions in the foreshock. 95 references

  1. Augmented Reality Simulations on Handheld Computers

    Science.gov (United States)

    Squire, Kurt; Klopfer, Eric

    2007-01-01

    Advancements in handheld computing, particularly its portability, social interactivity, context sensitivity, connectivity, and individuality, open new opportunities for immersive learning environments. This article articulates the pedagogical potential of augmented reality simulations in environmental engineering education by immersing students in…

  2. Computer Simulation in Information and Communication Engineering

    CERN Multimedia

    Anton Topurov

    2005-01-01

    CSICE'05 Sofia, Bulgaria 20th - 22nd October, 2005 On behalf of the International Scientific Committee, we would like to invite you all to Sofia, the capital city of Bulgaria, to the International Conference in Computer Simulation in Information and Communication Engineering CSICE'05. The Conference is aimed at facilitating the exchange of experience in the field of computer simulation gained not only in traditional fields (Communications, Electronics, Physics...) but also in the areas of biomedical engineering, environment, industrial design, etc. The objective of the Conference is to bring together lectures, researchers and practitioners from different countries, working in the fields of computer simulation in information engineering, in order to exchange information and bring new contribution to this important field of engineering design and education. The Conference will bring you the latest ideas and development of the tools for computer simulation directly from their inventors. Contribution describ...

  3. Computer Simulations, Disclosure and Duty of Care

    Directory of Open Access Journals (Sweden)

    John Barlow

    2006-05-01

    Full Text Available Computer simulations provide cost effective methods for manipulating and modeling 'reality'. However they are not real. They are imitations of a system or event, real or fabricated, and as such mimic, duplicate or represent that system or event. The degree to which a computer simulation aligns with and reproduces the ‘reality’ of the system or event it attempts to mimic or duplicate depends upon many factors including the efficiency of the simulation algorithm, the processing power of the computer hardware used to run the simulation model, and the expertise, assumptions and prejudices of those concerned with designing, implementing and interpreting the simulation output. Computer simulations in particular are increasingly replacing physical experimentation in many disciplines, and as a consequence, are used to underpin quite significant decision-making which may impact on ‘innocent’ third parties. In this context, this paper examines two interrelated issues: Firstly, how much and what kind of information should a simulation builder be required to disclose to potential users of the simulation? Secondly, what are the implications for a decision-maker who acts on the basis of their interpretation of a simulation output without any reference to its veracity, which may in turn comprise the safety of other parties?

  4. Quantum Computation and Quantum Spin Dynamics

    NARCIS (Netherlands)

    Raedt, Hans De; Michielsen, Kristel; Hams, Anthony; Miyashita, Seiji; Saito, Keiji

    2001-01-01

    We analyze the stability of quantum computations on physically realizable quantum computers by simulating quantum spin models representing quantum computer hardware. Examples of logically identical implementations of the controlled-NOT operation are used to demonstrate that the results of a quantum

  5. Quantum chemistry simulation on quantum computers: theories and experiments.

    Science.gov (United States)

    Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

    2012-07-14

    It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

  6. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    where x increases from zero to N, the saturation value. Box 1. Matrix Meth- ... such as Laplace transforms and non-linear differential equa- tions with .... atomic bomb project in the. US in the early ... his work on game theory and computers.

  7. Nonlinear dynamics as an engine of computation.

    Science.gov (United States)

    Kia, Behnam; Lindner, John F; Ditto, William L

    2017-03-06

    Control of chaos teaches that control theory can tame the complex, random-like behaviour of chaotic systems. This alliance between control methods and physics-cybernetical physics-opens the door to many applications, including dynamics-based computing. In this article, we introduce nonlinear dynamics and its rich, sometimes chaotic behaviour as an engine of computation. We review our work that has demonstrated how to compute using nonlinear dynamics. Furthermore, we investigate the interrelationship between invariant measures of a dynamical system and its computing power to strengthen the bridge between physics and computation.This article is part of the themed issue 'Horizons of cybernetical physics'. © 2017 The Author(s).

  8. Hierarchical calibration and validation framework of bench-scale computational fluid dynamics simulations for solvent-based carbon capture. Part 2: Chemical absorption across a wetted wall column: Original Research Article: Hierarchical calibration and validation framework of bench-scale computational fluid dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Chao [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Sciences Directorate; Xu, Zhijie [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Sciences Directorate; Lai, Kevin [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Sciences Directorate; Whyatt, Greg [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Energy and Environment Directorate; Marcy, Peter W. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Sun, Xin [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Energy and Transportation Science Division

    2017-10-24

    Part 1 of this paper presents a numerical model for non-reactive physical mass transfer across a wetted wall column (WWC). In Part 2, we improved the existing computational fluid dynamics (CFD) model to simulate chemical absorption occurring in a WWC as a bench-scale study of solvent-based carbon dioxide (CO2) capture. In this study, to generate data for WWC model validation, CO2 mass transfer across a monoethanolamine (MEA) solvent was first measured on a WWC experimental apparatus. The numerical model developed in this work can account for both chemical absorption and desorption of CO2 in MEA. In addition, the overall mass transfer coefficient predicted using traditional/empirical correlations is conducted and compared with CFD prediction results for both steady and wavy falling films. A Bayesian statistical calibration algorithm is adopted to calibrate the reaction rate constants in chemical absorption/desorption of CO2 across a falling film of MEA. The posterior distributions of the two transport properties, i.e., Henry's constant and gas diffusivity in the non-reacting nitrous oxide (N2O)/MEA system obtained from Part 1 of this study, serves as priors for the calibration of CO2 reaction rate constants after using the N2O/CO2 analogy method. Finally, the calibrated model can be used to predict the CO2 mass transfer in a WWC for a wider range of operating conditions.

  9. Computational neuropharmacology: dynamical approaches in drug discovery.

    Science.gov (United States)

    Aradi, Ildiko; Erdi, Péter

    2006-05-01

    Computational approaches that adopt dynamical models are widely accepted in basic and clinical neuroscience research as indispensable tools with which to understand normal and pathological neuronal mechanisms. Although computer-aided techniques have been used in pharmaceutical research (e.g. in structure- and ligand-based drug design), the power of dynamical models has not yet been exploited in drug discovery. We suggest that dynamical system theory and computational neuroscience--integrated with well-established, conventional molecular and electrophysiological methods--offer a broad perspective in drug discovery and in the search for novel targets and strategies for the treatment of neurological and psychiatric diseases.

  10. REACTOR: a computer simulation for schools

    International Nuclear Information System (INIS)

    Squires, D.

    1985-01-01

    The paper concerns computer simulation of the operation of a nuclear reactor, for use in schools. The project was commissioned by UKAEA, and carried out by the Computers in the Curriculum Project, Chelsea College. The program, for an advanced gas cooled reactor, is briefly described. (U.K.)

  11. Numerical simulation of temperature and thermal stress for nuclear piping by using computational fluid dynamics analysis and Green’s function

    Energy Technology Data Exchange (ETDEWEB)

    Boo, Myung-Hwan [Korea Hydro and Nuclear Power Company, Daejeon (Korea, Republic of); Oh, Chang-Kyun; Kim, Hyun-Su [KEPCO Engineering and Construction Company, Gimcheon (Korea, Republic of); Choi, Choeng-Ryul [ELSOLTEC, Inc., Yongin (Korea, Republic of)

    2017-05-15

    Owing to the fact that thermal fatigue is a well-known damage mechanism in nuclear power plants, accurate stress and fatigue evaluation are highly important. Operating experience shows that the design condition is conservative compared to the actual one. Therefore, various fatigue monitoring methods have been extensively utilized to consider the actual operating data. However, defining the local temperature in the piping is difficult because temperature-measuring instruments are limited. The purpose of this paper is to define accurate local temperature in the piping and evaluate thermal stress using Green’s function (GF) by performing a series of computational fluid dynamics analyses considering the complex fluid conditions. Also, the thermal stress is determined by adopting GF and comparing it with that of the design condition. The fluid dynamics analysis result indicates that the fluid temperature slowly varies compared to the designed one even when the flow rate changes abruptly. In addition, the resulting thermal stress can significantly decrease when reflecting the actual temperature.

  12. Learning and instruction with computer simulations

    NARCIS (Netherlands)

    de Jong, Anthonius J.M.

    1991-01-01

    The present volume presents the results of an inventory of elements of such a computer learning environment. This inventory was conducted within a DELTA project called SIMULATE. In the project a learning environment that provides intelligent support to learners and that has a simulation as its

  13. Salesperson Ethics: An Interactive Computer Simulation

    Science.gov (United States)

    Castleberry, Stephen

    2014-01-01

    A new interactive computer simulation designed to teach sales ethics is described. Simulation learner objectives include gaining a better understanding of legal issues in selling; realizing that ethical dilemmas do arise in selling; realizing the need to be honest when selling; seeing that there are conflicting demands from a salesperson's…

  14. Slab cooling system design using computer simulation

    NARCIS (Netherlands)

    Lain, M.; Zmrhal, V.; Drkal, F.; Hensen, J.L.M.

    2007-01-01

    For a new technical library building in Prague computer simulations were carried out to help design of slab cooling system and optimize capacity of chillers. In the paper is presented concept of new technical library HVAC system, the model of the building, results of the energy simulations for

  15. Computational simulation of radiographic film

    International Nuclear Information System (INIS)

    Goncalves, Elicardo A. de S.; Santos, Marcio H. dos; Anjos, Marcelino J.; Oliveira, Luis F. de

    2013-01-01

    The composition of a radiographic film gives its values of speed, spatial resolution and base density. The technical knowledge allows to predict how a film with a known composition works, and simulate how this film will work with changes in composition and exposure. In this paper, characterization of films composed by different emulsions was realized, in a way to know the characteristic curve, and to study how the format, organization and concentration of silver salt crystals set the radiographic film images.This work aims to increase an existing simulator, where parallel programming was used to simulate X-ray fluorescence processes. The setup of source and X-ray interactions with objects stills the same, and the detector constructed in this work was placed to form images. At first, considering the approach that the film is a square matrix where each element has a specific quantity of silver grains, that each grain fills a specific area, and that each interaction to radiation transforms a salt silver grain in to metallic silver grain (black grain), we have a blackening standard, and it should show how is the behavior of a optic density in a specific area of the film. Each matrix element has a degree of blackening, and it is proportional to the black grains area. (author)

  16. Computational Fluid and Particle Dynamics in the Human Respiratory System

    CERN Document Server

    Tu, Jiyuan; Ahmadi, Goodarz

    2013-01-01

    Traditional research methodologies in the human respiratory system have always been challenging due to their invasive nature. Recent advances in medical imaging and computational fluid dynamics (CFD) have accelerated this research. This book compiles and details recent advances in the modelling of the respiratory system for researchers, engineers, scientists, and health practitioners. It breaks down the complexities of this field and provides both students and scientists with an introduction and starting point to the physiology of the respiratory system, fluid dynamics and advanced CFD modeling tools. In addition to a brief introduction to the physics of the respiratory system and an overview of computational methods, the book contains best-practice guidelines for establishing high-quality computational models and simulations. Inspiration for new simulations can be gained through innovative case studies as well as hands-on practice using pre-made computational code. Last but not least, students and researcher...

  17. [Animal experimentation, computer simulation and surgical research].

    Science.gov (United States)

    Carpentier, Alain

    2009-11-01

    We live in a digital world In medicine, computers are providing new tools for data collection, imaging, and treatment. During research and development of complex technologies and devices such as artificial hearts, computer simulation can provide more reliable information than experimentation on large animals. In these specific settings, animal experimentation should serve more to validate computer models of complex devices than to demonstrate their reliability.

  18. Beam dynamics simulation in the X-ray Compton source

    Energy Technology Data Exchange (ETDEWEB)

    Gladkikh, P.; Karnaukhov, I.; Telegin, Yu.; Shcherbakov, A. E-mail: shcherbakov@kipt.kharkov.ua; Zelinsky, A

    2002-05-01

    At the National Science Center 'Kharkov Institute of Physics and Technology' the X-ray source based on Compton scattering has been developed. The computer code for simulation of electron beam dynamics with taking into account the Compton scattering effect based on Monte Carlo method is described in this report. The first results of computer simulation of beam dynamics with electron-photon interaction, parameters of electron and photon beams are presented. Calculations were carried out with the lattice of synchrotron light source SRS-800 Ukrainian Synchrotron Center.

  19. Beam dynamics simulation in the X-ray Compton source

    International Nuclear Information System (INIS)

    Gladkikh, P.; Karnaukhov, I.; Telegin, Yu.; Shcherbakov, A.; Zelinsky, A.

    2002-01-01

    At the National Science Center 'Kharkov Institute of Physics and Technology' the X-ray source based on Compton scattering has been developed. The computer code for simulation of electron beam dynamics with taking into account the Compton scattering effect based on Monte Carlo method is described in this report. The first results of computer simulation of beam dynamics with electron-photon interaction, parameters of electron and photon beams are presented. Calculations were carried out with the lattice of synchrotron light source SRS-800 Ukrainian Synchrotron Center

  20. Beam dynamics simulation in the X-ray Compton source

    CERN Document Server

    Gladkikh, P; Telegin, Yu P; Shcherbakov, A; Zelinsky, A

    2002-01-01

    At the National Science Center 'Kharkov Institute of Physics and Technology' the X-ray source based on Compton scattering has been developed. The computer code for simulation of electron beam dynamics with taking into account the Compton scattering effect based on Monte Carlo method is described in this report. The first results of computer simulation of beam dynamics with electron-photon interaction, parameters of electron and photon beams are presented. Calculations were carried out with the lattice of synchrotron light source SRS-800 Ukrainian Synchrotron Center.

  1. Computer graphics in heat-transfer simulations

    International Nuclear Information System (INIS)

    Hamlin, G.A. Jr.

    1980-01-01

    Computer graphics can be very useful in the setup of heat transfer simulations and in the display of the results of such simulations. The potential use of recently available low-cost graphics devices in the setup of such simulations has not been fully exploited. Several types of graphics devices and their potential usefulness are discussed, and some configurations of graphics equipment are presented in the low-, medium-, and high-price ranges

  2. Computer simulation of gear tooth manufacturing processes

    Science.gov (United States)

    Mavriplis, Dimitri; Huston, Ronald L.

    1990-01-01

    The use of computer graphics to simulate gear tooth manufacturing procedures is discussed. An analytical basis for the simulation is established for spur gears. The simulation itself, however, is developed not only for spur gears, but for straight bevel gears as well. The applications of the developed procedure extend from the development of finite element models of heretofore intractable geometrical forms, to exploring the fabrication of nonstandard tooth forms.

  3. On Computational Fluid Dynamics Tools in Architectural Design

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning; Hougaard, Mads; Stærdahl, Jesper Winther

    engineering computational fluid dynamics (CFD) simulation program ANSYS CFX and a CFD based representative program RealFlow are investigated. These two programs represent two types of CFD based tools available for use during phases of an architectural design process. However, as outlined in two case studies...

  4. A Parameter Estimation Method for Dynamic Computational Cognitive Models

    NARCIS (Netherlands)

    Thilakarathne, D.J.

    2015-01-01

    A dynamic computational cognitive model can be used to explore a selected complex cognitive phenomenon by providing some features or patterns over time. More specifically, it can be used to simulate, analyse and explain the behaviour of such a cognitive phenomenon. It generates output data in the

  5. Computational docking, molecular dynamics simulation and subsite structure analysis of a maltogenic amylase from Bacillus lehensis G1 provide insights into substrate and product specificity.

    Science.gov (United States)

    Manas, Nor Hasmaliana Abdul; Bakar, Farah Diba Abu; Illias, Rosli Md

    2016-06-01

    Maltogenic amylase (MAG1) from Bacillus lehensis G1 displayed the highest hydrolysis activity on β-cyclodextrin (β-CD) to produce maltose as a main product and exhibited high transglycosylation activity on malto-oligosaccharides with polymerization degree of three and above. These substrate and product specificities of MAG1 were elucidated from structural point of view in this study. A three-dimensional structure of MAG1 was constructed using homology modeling. Docking of β-CD and malto-oligosaccharides was then performed in the MAG1 active site. An aromatic platform in the active site was identified which is responsible in substrate recognition especially in determining the enzyme's preference toward β-CD. Molecular dynamics (MD) simulation showed MAG1 structure is most stable when docked with β-CD and least stable when docked with maltose. The docking analysis and MD simulation showed that the main subsites for substrate stabilization in the active site are -2, -1, +1 and +2. A bulky residue, Trp359 at the +2 subsite was identified to cause steric interference to the bound linear malto-oligosaccharides thus prevented it to occupy subsite +3, which can only be reached by a highly bent glucose molecule such as β-CD. The resulted modes of binding from docking simulation show a good correlation with the experimentally determined hydrolysis pattern. The subsite structure generated from this study led to a possible mode of action that revealed how maltose was mainly produced during hydrolysis. Furthermore, maltose only occupies subsite +1 and +2, therefore could not be hydrolyzed or transglycosylated by the enzyme. This important knowledge has paved the way for a novel structure-based molecular design for modulation of its catalytic activities. Copyright © 2016 Elsevier Inc. All rights reserved.

  6. Bibliography for Verification and Validation in Computational Simulation

    International Nuclear Information System (INIS)

    Oberkampf, W.L.

    1998-01-01

    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

  7. Bibliography for Verification and Validation in Computational Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Oberkampf, W.L.

    1998-10-01

    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.

  8. Cluster computing software for GATE simulations

    International Nuclear Information System (INIS)

    Beenhouwer, Jan de; Staelens, Steven; Kruecker, Dirk; Ferrer, Ludovic; D'Asseler, Yves; Lemahieu, Ignace; Rannou, Fernando R.

    2007-01-01

    Geometry and tracking (GEANT4) is a Monte Carlo package designed for high energy physics experiments. It is used as the basis layer for Monte Carlo simulations of nuclear medicine acquisition systems in GEANT4 Application for Tomographic Emission (GATE). GATE allows the user to realistically model experiments using accurate physics models and time synchronization for detector movement through a script language contained in a macro file. The downside of this high accuracy is long computation time. This paper describes a platform independent computing approach for running GATE simulations on a cluster of computers in order to reduce the overall simulation time. Our software automatically creates fully resolved, nonparametrized macros accompanied with an on-the-fly generated cluster specific submit file used to launch the simulations. The scalability of GATE simulations on a cluster is investigated for two imaging modalities, positron emission tomography (PET) and single photon emission computed tomography (SPECT). Due to a higher sensitivity, PET simulations are characterized by relatively high data output rates that create rather large output files. SPECT simulations, on the other hand, have lower data output rates but require a long collimator setup time. Both of these characteristics hamper scalability as a function of the number of CPUs. The scalability of PET simulations is improved here by the development of a fast output merger. The scalability of SPECT simulations is improved by greatly reducing the collimator setup time. Accordingly, these two new developments result in higher scalability for both PET and SPECT simulations and reduce the computation time to more practical values

  9. Atomistic computer simulations a practical guide

    CERN Document Server

    Brazdova, Veronika

    2013-01-01

    Many books explain the theory of atomistic computer simulations; this book teaches you how to run them This introductory ""how to"" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a result, readers will learn how to design the computational model and which parameters o

  10. Polymer Composites Corrosive Degradation: A Computational Simulation

    Science.gov (United States)

    Chamis, Christos C.; Minnetyan, Levon

    2007-01-01

    A computational simulation of polymer composites corrosive durability is presented. The corrosive environment is assumed to manage the polymer composite degradation on a ply-by-ply basis. The degradation is correlated with a measured pH factor and is represented by voids, temperature and moisture which vary parabolically for voids and linearly for temperature and moisture through the laminate thickness. The simulation is performed by a computational composite mechanics computer code which includes micro, macro, combined stress failure and laminate theories. This accounts for starting the simulation from constitutive material properties and up to the laminate scale which exposes the laminate to the corrosive environment. Results obtained for one laminate indicate that the ply-by-ply degradation degrades the laminate to the last one or the last several plies. Results also demonstrate that the simulation is applicable to other polymer composite systems as well.

  11. Fluid dynamics computer programs for NERVA turbopump

    Science.gov (United States)

    Brunner, J. J.

    1972-01-01

    During the design of the NERVA turbopump, numerous computer programs were developed for the analyses of fluid dynamic problems within the machine. Program descriptions, example cases, users instructions, and listings for the majority of these programs are presented.

  12. Creating science simulations through Computational Thinking Patterns

    Science.gov (United States)

    Basawapatna, Ashok Ram

    Computational thinking aims to outline fundamental skills from computer science that everyone should learn. As currently defined, with help from the National Science Foundation (NSF), these skills include problem formulation, logically organizing data, automating solutions through algorithmic thinking, and representing data through abstraction. One aim of the NSF is to integrate these and other computational thinking concepts into the classroom. End-user programming tools offer a unique opportunity to accomplish this goal. An end-user programming tool that allows students with little or no prior experience the ability to create simulations based on phenomena they see in-class could be a first step towards meeting most, if not all, of the above computational thinking goals. This thesis describes the creation, implementation and initial testing of a programming tool, called the Simulation Creation Toolkit, with which users apply high-level agent interactions called Computational Thinking Patterns (CTPs) to create simulations. Employing Computational Thinking Patterns obviates lower behavior-level programming and allows users to directly create agent interactions in a simulation by making an analogy with real world phenomena they are trying to represent. Data collected from 21 sixth grade students with no prior programming experience and 45 seventh grade students with minimal programming experience indicates that this is an effective first step towards enabling students to create simulations in the classroom environment. Furthermore, an analogical reasoning study that looked at how users might apply patterns to create simulations from high- level descriptions with little guidance shows promising results. These initial results indicate that the high level strategy employed by the Simulation Creation Toolkit is a promising strategy towards incorporating Computational Thinking concepts in the classroom environment.

  13. Computational modeling of intraocular gas dynamics

    International Nuclear Information System (INIS)

    Noohi, P; Abdekhodaie, M J; Cheng, Y L

    2015-01-01

    The purpose of this study was to develop a computational model to simulate the dynamics of intraocular gas behavior in pneumatic retinopexy (PR) procedure. The presented model predicted intraocular gas volume at any time and determined the tolerance angle within which a patient can maneuver and still gas completely covers the tear(s). Computational fluid dynamics calculations were conducted to describe PR procedure. The geometrical model was constructed based on the rabbit and human eye dimensions. SF_6 in the form of pure and diluted with air was considered as the injected gas. The presented results indicated that the composition of the injected gas affected the gas absorption rate and gas volume. After injection of pure SF_6, the bubble expanded to 2.3 times of its initial volume during the first 23 h, but when diluted SF_6 was used, no significant expansion was observed. Also, head positioning for the treatment of retinal tear influenced the rate of gas absorption. Moreover, the determined tolerance angle depended on the bubble and tear size. More bubble expansion and smaller retinal tear caused greater tolerance angle. For example, after 23 h, for the tear size of 2 mm the tolerance angle of using pure SF_6 is 1.4 times more than that of using diluted SF_6 with 80% air. Composition of the injected gas and conditions of the tear in PR may dramatically affect the gas absorption rate and gas volume. Quantifying these effects helps to predict the tolerance angle and improve treatment efficiency. (paper)

  14. Computational steering of GEM based detector simulations

    Science.gov (United States)

    Sheharyar, Ali; Bouhali, Othmane

    2017-10-01

    Gas based detector R&D relies heavily on full simulation of detectors and their optimization before final prototypes can be built and tested. These simulations in particular those with complex scenarios such as those involving high detector voltages or gas with larger gains are computationally intensive may take several days or weeks to complete. These long-running simulations usually run on the high-performance computers in batch mode. If the results lead to unexpected behavior, then the simulation might be rerun with different parameters. However, the simulations (or jobs) may have to wait in a queue until they get a chance to run again because the supercomputer is a shared resource that maintains a queue of other user programs as well and executes them as time and priorities permit. It may result in inefficient resource utilization and increase in the turnaround time for the scientific experiment. To overcome this issue, the monitoring of the behavior of a simulation, while it is running (or live), is essential. In this work, we employ the computational steering technique by coupling the detector simulations with a visualization package named VisIt to enable the exploration of the live data as it is produced by the simulation.

  15. A dynamic simulation of the Hanford site grout facility

    International Nuclear Information System (INIS)

    Zimmerman, B.D.; Klimper, S.C.; Williamson, G.F.

    1992-01-01

    Computer-based dynamic simulation can be a powerful, low-cost tool for investigating questions concerning timing, throughput capability, and ability of engineering facilities and systems to meet established milestones. The simulation project described herein was undertaken to develop a dynamic simulation model of the Hanford site grout facility and its associated systems at the US Department of Energy's (DOE's) Hanford site in Washington State. The model allows assessment of the effects of engineering design and operation trade-offs and of variable programmatic constraints, such as regulatory review, on the ability of the grout system to meet milestones established by DOE for low-level waste disposal

  16. Haemodynamic imaging of thoracic stent-grafts by computational fluid dynamics (CFD): presentation of a patient-specific method combining magnetic resonance imaging and numerical simulations.

    Science.gov (United States)

    Midulla, Marco; Moreno, Ramiro; Baali, Adil; Chau, Ming; Negre-Salvayre, Anne; Nicoud, Franck; Pruvo, Jean-Pierre; Haulon, Stephan; Rousseau, Hervé

    2012-10-01

    In the last decade, there was been increasing interest in finding imaging techniques able to provide a functional vascular imaging of the thoracic aorta. The purpose of this paper is to present an imaging method combining magnetic resonance imaging (MRI) and computational fluid dynamics (CFD) to obtain a patient-specific haemodynamic analysis of patients treated by thoracic endovascular aortic repair (TEVAR). MRI was used to obtain boundary conditions. MR angiography (MRA) was followed by cardiac-gated cine sequences which covered the whole thoracic aorta. Phase contrast imaging provided the inlet and outlet profiles. A CFD mesh generator was used to model the arterial morphology, and wall movements were imposed according to the cine imaging. CFD runs were processed using the finite volume (FV) method assuming blood as a homogeneous Newtonian fluid. Twenty patients (14 men; mean age 62.2 years) with different aortic lesions were evaluated. Four-dimensional mapping of velocity and wall shear stress were obtained, depicting different patterns of flow (laminar, turbulent, stenosis-like) and local alterations of parietal stress in-stent and along the native aorta. A computational method using a combined approach with MRI appears feasible and seems promising to provide detailed functional analysis of thoracic aorta after stent-graft implantation. • Functional vascular imaging of the thoracic aorta offers new diagnostic opportunities • CFD can model vascular haemodynamics for clinical aortic problems • Combining CFD with MRI offers patient specific method of aortic analysis • Haemodynamic analysis of stent-grafts could improve clinical management and follow-up.

  17. Hardware for dynamic quantum computing.

    Science.gov (United States)

    Ryan, Colm A; Johnson, Blake R; Ristè, Diego; Donovan, Brian; Ohki, Thomas A

    2017-10-01

    We describe the hardware, gateware, and software developed at Raytheon BBN Technologies for dynamic quantum information processing experiments on superconducting qubits. In dynamic experiments, real-time qubit state information is fed back or fed forward within a fraction of the qubits' coherence time to dynamically change the implemented sequence. The hardware presented here covers both control and readout of superconducting qubits. For readout, we created a custom signal processing gateware and software stack on commercial hardware to convert pulses in a heterodyne receiver into qubit state assignments with minimal latency, alongside data taking capability. For control, we developed custom hardware with gateware and software for pulse sequencing and steering information distribution that is capable of arbitrary control flow in a fraction of superconducting qubit coherence times. Both readout and control platforms make extensive use of field programmable gate arrays to enable tailored qubit control systems in a reconfigurable fabric suitable for iterative development.

  18. A Computational Fluid Dynamics Algorithm on a Massively Parallel Computer

    Science.gov (United States)

    Jespersen, Dennis C.; Levit, Creon

    1989-01-01

    The discipline of computational fluid dynamics is demanding ever-increasing computational power to deal with complex fluid flow problems. We investigate the performance of a finite-difference computational fluid dynamics algorithm on a massively parallel computer, the Connection Machine. Of special interest is an implicit time-stepping algorithm; to obtain maximum performance from the Connection Machine, it is necessary to use a nonstandard algorithm to solve the linear systems that arise in the implicit algorithm. We find that the Connection Machine ran achieve very high computation rates on both explicit and implicit algorithms. The performance of the Connection Machine puts it in the same class as today's most powerful conventional supercomputers.

  19. Effects of dynamical quarks in UKQCD simulations

    International Nuclear Information System (INIS)

    Allton, Chris

    2002-01-01

    Recent results from the UKQCD Collaboration's dynamical simulations are presented. The main feature of these ensembles is that they have a fixed lattice spacing and volume, but varying sea quark mass from infinite (corresponding to the quenched simulation) down to roughly that of the strange quark mass. The main aim of this work is to uncover dynamical quark effects from these 'matched' ensembles. We obtain some evidence of dynamical quark effects in the static quark potential with less effects in the hadronic spectrum

  20. The Dynamic Geometrisation of Computer Programming

    Science.gov (United States)

    Sinclair, Nathalie; Patterson, Margaret

    2018-01-01

    The goal of this paper is to explore dynamic geometry environments (DGE) as a type of computer programming language. Using projects created by secondary students in one particular DGE, we analyse the extent to which the various aspects of computational thinking--including both ways of doing things and particular concepts--were evident in their…

  1. Computational Studies of Difference in Binding Modes of Peptide and Non-Peptide Inhibitors to MDM2/MDMX Based on Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Yuxin Zhang

    2012-02-01

    Full Text Available Inhibition of p53-MDM2/MDMX interaction is considered to be a promising strategy for anticancer drug design to activate wild-type p53 in tumors. We carry out molecular dynamics (MD simulations to study the binding mechanisms of peptide and non-peptide inhibitors to MDM2/MDMX. The rank of binding free energies calculated by molecular mechanics generalized Born surface area (MM-GBSA method agrees with one of the experimental values. The results suggest that van der Waals energy drives two kinds of inhibitors to MDM2/MDMX. We also find that the peptide inhibitors can produce more interaction contacts with MDM2/MDMX than the non-peptide inhibitors. Binding mode predictions based on the inhibitor-residue interactions show that the π–π, CH–π and CH–CH interactions dominated by shape complimentarity, govern the binding of the inhibitors in the hydrophobic cleft of MDM2/MDMX. Our studies confirm the residue Tyr99 in MDMX can generate a steric clash with the inhibitors due to energy and structure. This finding may theoretically provide help to develop potent dual-specific or MDMX inhibitors.

  2. Stepwise dissection and visualization of the catalytic mechanism of haloalkane dehalogenase LinB using molecular dynamics simulations and computer graphics.

    Science.gov (United States)

    Negri, Ana; Marco, Esther; Damborsky, Jiri; Gago, Federico

    2007-10-01

    The different steps of the dehalogenation reaction carried out by LinB on three different substrates have been characterized using a combination of quantum mechanical calculations and molecular dynamics simulations. This has allowed us to obtain information in atomic detail about each step of the reaction mechanism, that is, substrate entrance and achievement of the near-attack conformation, transition state stabilization within the active site, halide stabilization, water molecule activation and subsequent hydrolytic attack on the ester intermediate with formation of alcohol, and finally product release. Importantly, no bias or external forces were applied during the whole procedure so that both intermediates and products were completely free to sample configuration space in order to adapt to the plasticity of the active site and/or search for an exit. Differences in substrate reactivity were found to be correlated with the ease of adopting the near-attack conformation and two different exit pathways were found for product release that do not interfere with substrate entrance. Additional support for the different entry and exit pathways was independently obtained from an examination of the enzyme's normal modes.

  3. Molecular dynamics simulation of a phospholipid membrane

    NARCIS (Netherlands)

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

    We present the results of molecular dynamics (MD) simulations of a phospholipid membrane in water, including full atomic detail. The goal of the simulations was twofold: first we wanted to set up a simulation system which is able to reproduce experimental results and can serve as a model membrane in

  4. An integrated computational tool for precipitation simulation

    Science.gov (United States)

    Cao, W.; Zhang, F.; Chen, S.-L.; Zhang, C.; Chang, Y. A.

    2011-07-01

    Computer aided materials design is of increasing interest because the conventional approach solely relying on experimentation is no longer viable within the constraint of available resources. Modeling of microstructure and mechanical properties during precipitation plays a critical role in understanding the behavior of materials and thus accelerating the development of materials. Nevertheless, an integrated computational tool coupling reliable thermodynamic calculation, kinetic simulation, and property prediction of multi-component systems for industrial applications is rarely available. In this regard, we are developing a software package, PanPrecipitation, under the framework of integrated computational materials engineering to simulate precipitation kinetics. It is seamlessly integrated with the thermodynamic calculation engine, PanEngine, to obtain accurate thermodynamic properties and atomic mobility data necessary for precipitation simulation.

  5. Molecular dynamics simulations of lipid bilayers : major artifacts due to truncating electrostatic interactions

    NARCIS (Netherlands)

    Patra, M.; Karttunen, M.E.J.; Hyvönen, M.T.; Falck, E.; Lindqvist, P.; Vattulainen, I.

    2003-01-01

    We study the influence of truncating the electrostatic interactions in a fully hydrated pure dipalmitoylphosphatidylcholine (DPPC) bilayer through 20 ns molecular dynamics simulations. The computations in which the electrostatic interactions were truncated are compared to similar simulations using

  6. Automatic temperature computation for realistic IR simulation

    Science.gov (United States)

    Le Goff, Alain; Kersaudy, Philippe; Latger, Jean; Cathala, Thierry; Stolte, Nilo; Barillot, Philippe

    2000-07-01

    Polygon temperature computation in 3D virtual scenes is fundamental for IR image simulation. This article describes in detail the temperature calculation software and its current extensions, briefly presented in [1]. This software, called MURET, is used by the simulation workshop CHORALE of the French DGA. MURET is a one-dimensional thermal software, which accurately takes into account the material thermal attributes of three-dimensional scene and the variation of the environment characteristics (atmosphere) as a function of the time. Concerning the environment, absorbed incident fluxes are computed wavelength by wavelength, for each half an hour, druing 24 hours before the time of the simulation. For each polygon, incident fluxes are compsed of: direct solar fluxes, sky illumination (including diffuse solar fluxes). Concerning the materials, classical thermal attributes are associated to several layers, such as conductivity, absorption, spectral emissivity, density, specific heat, thickness and convection coefficients are taken into account. In the future, MURET will be able to simulate permeable natural materials (water influence) and vegetation natural materials (woods). This model of thermal attributes induces a very accurate polygon temperature computation for the complex 3D databases often found in CHORALE simulations. The kernel of MUET consists of an efficient ray tracer allowing to compute the history (over 24 hours) of the shadowed parts of the 3D scene and a library, responsible for the thermal computations. The great originality concerns the way the heating fluxes are computed. Using ray tracing, the flux received in each 3D point of the scene accurately takes into account the masking (hidden surfaces) between objects. By the way, this library supplies other thermal modules such as a thermal shows computation tool.

  7. Software Engineering for Scientific Computer Simulations

    Science.gov (United States)

    Post, Douglass E.; Henderson, Dale B.; Kendall, Richard P.; Whitney, Earl M.

    2004-11-01

    Computer simulation is becoming a very powerful tool for analyzing and predicting the performance of fusion experiments. Simulation efforts are evolving from including only a few effects to many effects, from small teams with a few people to large teams, and from workstations and small processor count parallel computers to massively parallel platforms. Successfully making this transition requires attention to software engineering issues. We report on the conclusions drawn from a number of case studies of large scale scientific computing projects within DOE, academia and the DoD. The major lessons learned include attention to sound project management including setting reasonable and achievable requirements, building a good code team, enforcing customer focus, carrying out verification and validation and selecting the optimum computational mathematics approaches.

  8. A study of the quantum classical crossover in the spin dynamics of the 2D S = 5/2 antiferromagnet Rb2MnF4: neutron scattering, computer simulations and analytic theories

    International Nuclear Information System (INIS)

    Huberman, T; Tennant, D A; Cowley, R A; Coldea, R; Frost, C D

    2008-01-01

    We report comprehensive inelastic neutron scattering measurements of the magnetic excitations in the 2D spin-5/2 Heisenberg antiferromagnet Rb 2 MnF 4 as a function of temperature from deep in the Néel ordered phase up to paramagnetic, 0.13 B T/4JS −1 for temperatures up to near the Curie–Weiss temperature, Θ CW . For wavevectors smaller than ξ −1 , relaxational dynamics occurs. The observed renormalization of spin wave energies, and evolution of excitation lineshapes, with increasing temperature are quantitatively compared with finite-temperature spin wave theory and computer simulations for classical spins. Random phase approximation calculations provide a good description of the low temperature renormalization of spin waves. In contrast, lifetime broadening calculated using the first Born approximation shows, at best, modest agreement around the zone boundary at low temperatures. Classical dynamics simulations using an appropriate quantum classical correspondence were found to provide a good description of the intermediate and high temperature regimes over all wavevector and energy scales, and the crossover from quantum to classical dynamics observed around Θ CW /S, where the spin S = 5/2. A characterization of the data over the whole wavevector/energy/temperature parameter space is given. In this, T 2 behaviour is found to dominate the wavevector and temperature dependence of the linewidths over a large parameter range, and no evidence of hydrodynamic behaviour or dynamical scaling behaviour found within the accuracy of the datasets. An efficient and easily implemented classical dynamics methodology is presented that provides a practical method for modelling other semiclassical quantum magnets

  9. Computer simulation of fatigue under diametrical compression

    OpenAIRE

    Carmona, H. A.; Kun, F.; Andrade Jr., J. S.; Herrmann, H. J.

    2006-01-01

    We study the fatigue fracture of disordered materials by means of computer simulations of a discrete element model. We extend a two-dimensional fracture model to capture the microscopic mechanisms relevant for fatigue, and we simulate the diametric compression of a disc shape specimen under a constant external force. The model allows to follow the development of the fracture process on the macro- and micro-level varying the relative influence of the mechanisms of damage accumulation over the ...

  10. Dynamics and computation in functional shifts

    Science.gov (United States)

    Namikawa, Jun; Hashimoto, Takashi

    2004-07-01

    We introduce a new type of shift dynamics as an extended model of symbolic dynamics, and investigate the characteristics of shift spaces from the viewpoints of both dynamics and computation. This shift dynamics is called a functional shift, which is defined by a set of bi-infinite sequences of some functions on a set of symbols. To analyse the complexity of functional shifts, we measure them in terms of topological entropy, and locate their languages in the Chomsky hierarchy. Through this study, we argue that considering functional shifts from the viewpoints of both dynamics and computation gives us opposite results about the complexity of systems. We also describe a new class of shift spaces whose languages are not recursively enumerable.

  11. Unsteady computational fluid dynamics in aeronautics

    CERN Document Server

    Tucker, P G

    2014-01-01

    The field of Large Eddy Simulation (LES) and hybrids is a vibrant research area. This book runs through all the potential unsteady modelling fidelity ranges, from low-order to LES. The latter is probably the highest fidelity for practical aerospace systems modelling. Cutting edge new frontiers are defined.  One example of a pressing environmental concern is noise. For the accurate prediction of this, unsteady modelling is needed. Hence computational aeroacoustics is explored. It is also emerging that there is a critical need for coupled simulations. Hence, this area is also considered and the tensions of utilizing such simulations with the already expensive LES.  This work has relevance to the general field of CFD and LES and to a wide variety of non-aerospace aerodynamic systems (e.g. cars, submarines, ships, electronics, buildings). Topics treated include unsteady flow techniques; LES and hybrids; general numerical methods; computational aeroacoustics; computational aeroelasticity; coupled simulations and...

  12. Parallelized computation for computer simulation of electrocardiograms using personal computers with multi-core CPU and general-purpose GPU.

    Science.gov (United States)

    Shen, Wenfeng; Wei, Daming; Xu, Weimin; Zhu, Xin; Yuan, Shizhong

    2010-10-01

    Biological computations like electrocardiological modelling and simulation usually require high-performance computing environments. This paper introduces an implementation of parallel computation for computer simulation of electrocardiograms (ECGs) in a personal computer environment with an Intel CPU of Core (TM) 2 Quad Q6600 and a GPU of Geforce 8800GT, with software support by OpenMP and CUDA. It was tested in three parallelization device setups: (a) a four-core CPU without a general-purpose GPU, (b) a general-purpose GPU plus 1 core of CPU, and (c) a four-core CPU plus a general-purpose GPU. To effectively take advantage of a multi-core CPU and a general-purpose GPU, an algorithm based on load-prediction dynamic scheduling was developed and applied to setting (c). In the simulation with 1600 time steps, the speedup of the parallel computation as compared to the serial computation was 3.9 in setting (a), 16.8 in setting (b), and 20.0 in setting (c). This study demonstrates that a current PC with a multi-core CPU and a general-purpose GPU provides a good environment for parallel computations in biological modelling and simulation studies. Copyright 2010 Elsevier Ireland Ltd. All rights reserved.

  13. A Computational Fluid Dynamic (CFD) Simulation of PM10 Dispersion Caused by Rail Transit Construction Activity: A Real Urban Street Canyon Model

    Science.gov (United States)

    Wang, Yang; Zhou, Ying; Zuo, Jian

    2018-01-01

    Particle emissions derived from construction activities have a significant impact on the local air quality, while the canyon effect with reduced natural ventilation contributes to the highest particulate pollution in urban environments. This study attempted to examine the effect of PM10 emissions derived from the construction of a rail transit system in an urban street canyon. Using a 3D computational fluid dynamic (CFD) model based on a real street canyon with different height ratios, this study formulates the impact of height ratio and wind directions on the dispersion and concentration of PM10. The results indicate that parallel flow would cause the concentration of PM10 at the end of the street canyons in all height ratios, and the trends in horizontal, vertical and lateral planes in all street canyons are similar. While in the condition of perpendicular flow, double-eddy circulations occur and lead to the concentration of PM10 in the middle part of the street canyon and leeward of backwind buildings in all height ratios. Furthermore, perpendicular flow will cause the concentration of PM10 to increase if the upwind buildings are higher than the backwind ones. This study also shows that the dispersion of PM10 is strongly associated with wind direction in and the height ratios of the street canyons. Certain measures could, therefore, be taken to prevent the impact on people in terms of the PM10 concentration and the heights of street canyons identified in this research. Potential mitigation strategies are suggested, include measurements below 4 m according to governmental regulations, dust shields, and atomized water. PMID:29522495

  14. A Computational Fluid Dynamic (CFD Simulation of PM10 Dispersion Caused by Rail Transit Construction Activity: A Real Urban Street Canyon Model

    Directory of Open Access Journals (Sweden)

    Yang Wang

    2018-03-01

    Full Text Available Particle emissions derived from construction activities have a significant impact on the local air quality, while the canyon effect with reduced natural ventilation contributes to the highest particulate pollution in urban environments. This study attempted to examine the effect of PM10 emissions derived from the construction of a rail transit system in an urban street canyon. Using a 3D computational fluid dynamic (CFD model based on a real street canyon with different height ratios, this study formulates the impact of height ratio and wind directions on the dispersion and concentration of PM10. The results indicate that parallel flow would cause the concentration of PM10 at the end of the street canyons in all height ratios, and the trends in horizontal, vertical and lateral planes in all street canyons are similar. While in the condition of perpendicular flow, double-eddy circulations occur and lead to the concentration of PM10 in the middle part of the street canyon and leeward of backwind buildings in all height ratios. Furthermore, perpendicular flow will cause the concentration of PM10 to increase if the upwind buildings are higher than the backwind ones. This study also shows that the dispersion of PM10 is strongly associated with wind direction in and the height ratios of the street canyons. Certain measures could, therefore, be taken to prevent the impact on people in terms of the PM10 concentration and the heights of street canyons identified in this research. Potential mitigation strategies are suggested, include measurements below 4 m according to governmental regulations, dust shields, and atomized water.

  15. A Computational Fluid Dynamic (CFD) Simulation of PM10 Dispersion Caused by Rail Transit Construction Activity: A Real Urban Street Canyon Model.

    Science.gov (United States)

    Wang, Yang; Zhou, Ying; Zuo, Jian; Rameezdeen, Raufdeen

    2018-03-09

    Particle emissions derived from construction activities have a significant impact on the local air quality, while the canyon effect with reduced natural ventilation contributes to the highest particulate pollution in urban environments. This study attempted to examine the effect of PM 10 emissions derived from the construction of a rail transit system in an urban street canyon. Using a 3D computational fluid dynamic (CFD) model based on a real street canyon with different height ratios, this study formulates the impact of height ratio and wind directions on the dispersion and concentration of PM 10 . The results indicate that parallel flow would cause the concentration of PM 10 at the end of the street canyons in all height ratios, and the trends in horizontal, vertical and lateral planes in all street canyons are similar. While in the condition of perpendicular flow, double-eddy circulations occur and lead to the concentration of PM 10 in the middle part of the street canyon and leeward of backwind buildings in all height ratios. Furthermore, perpendicular flow will cause the concentration of PM 10 to increase if the upwind buildings are higher than the backwind ones. This study also shows that the dispersion of PM 10 is strongly associated with wind direction in and the height ratios of the street canyons. Certain measures could, therefore, be taken to prevent the impact on people in terms of the PM 10 concentration and the heights of street canyons identified in this research. Potential mitigation strategies are suggested, include measurements below 4 m according to governmental regulations, dust shields, and atomized water.

  16. Hemodynamic vascular biomarkers for initiation of paraclinoid internal carotid artery aneurysms using patient-specific computational fluid dynamic simulation based on magnetic resonance imaging.

    Science.gov (United States)

    Watanabe, Tomoya; Isoda, Haruo; Takehara, Yasuo; Terada, Masaki; Naito, Takehiro; Kosugi, Takafumi; Onishi, Yuki; Tanoi, Chiharu; Izumi, Takashi

    2018-05-01

    We performed computational fluid dynamics (CFD) for patients with and without paraclinoid internal carotid artery (ICA) aneurysms to evaluate the distribution of vascular biomarkers at the aneurysm initiation sites of the paraclinoid ICA. This study included 35 patients who were followed up for aneurysms using 3D time of flight (TOF) magnetic resonance angiography (MRA) and 3D cine phase-contrast MR imaging. Fifteen affected ICAs were included in group A with the 15 unaffected contralateral ICAs in group B. Thirty-three out of 40 paraclinoid ICAs free of aneurysms and arteriosclerotic lesions were included in group C. We deleted the aneurysms in group A based on the 3D TOF MRA dataset. We performed CFD based on MR data set and obtained wall shear stress (WSS), its derivatives, and streamlines. We qualitatively evaluated their distributions at and near the intracranial aneurysm initiation site among three groups. We also calculated and compared the normalized highest (nh-) WSS and nh-spatial WSS gradient (SWSSG) around the paraclinoid ICA among three groups. High WSS and SWSSG distribution were observed at and near the aneurysm initiation site in group A. High WSS and SWSSG were also observed at similar locations in group B and group C. However, nh-WSS and nh-SWSSG were significantly higher in group A than in group C, and nh-SWSSG was significantly higher in group A than in group B. Our findings indicated that nh-WSS and nh-SWSSG were good biomarkers for aneurysm initiation in the paraclinoid ICA.

  17. Numerical Simulation of Desulfurization Behavior in Gas-Stirred Systems Based on Computation Fluid Dynamics-Simultaneous Reaction Model (CFD-SRM) Coupled Model

    Science.gov (United States)

    Lou, Wentao; Zhu, Miaoyong

    2014-10-01

    A computation fluid dynamics-simultaneous reaction model (CFD-SRM) coupled model has been proposed to describe the desulfurization behavior in a gas-stirred ladle. For the desulfurization thermodynamics, different models were investigated to determine sulfide capacity and oxygen activity. For the desulfurization kinetic, the effect of bubbly plume flow, as well as oxygen absorption and oxidation reactions in slag eyes are considered. The thermodynamic and kinetic modification coefficients are proposed to fit the measured data, respectively. Finally, the effects of slag basicity and gas flow rate on the desulfurization efficiency are investigated. The results show that as the interfacial reactions (Al2O3)-(FeO)-(SiO2)-(MnO)-[S]-[O] simultaneous kinetic equilibrium is adopted to determine the oxygen activity, and the Young's model with the modification coefficient R th of 1.5 is adopted to determine slag sulfide capacity, the predicted sulfur distribution ratio LS agrees well with the measured data. With an increase of the gas blowing time, the predicted desulfurization rate gradually decreased, and when the modification parameter R k is 0.8, the predicted sulfur content changing with time in ladle agrees well with the measured data. If the oxygen absorption and oxidation reactions in slag eyes are not considered in this model, then the sulfur removal rate in the ladle would be overestimated, and this trend would become more obvious with an increase of the gas flow rate and decrease of the slag layer height. With the slag basicity increasing, the total desulfurization ratio increases; however, the total desulfurization ratio changes weakly as the slag basicity exceeds 7. With the increase of the gas flow rate, the desulfurization ratio first increases and then decreases. When the gas flow rate is 200 NL/min, the desulfurization ratio reaches a maximum value in an 80-ton gas-stirred ladle.

  18. Modeling Computer Virus and Its Dynamics

    Directory of Open Access Journals (Sweden)

    Mei Peng

    2013-01-01

    Full Text Available Based on that the computer will be infected by infected computer and exposed computer, and some of the computers which are in suscepitible status and exposed status can get immunity by antivirus ability, a novel coumputer virus model is established. The dynamic behaviors of this model are investigated. First, the basic reproduction number R0, which is a threshold of the computer virus spreading in internet, is determined. Second, this model has a virus-free equilibrium P0, which means that the infected part of the computer disappears, and the virus dies out, and P0 is a globally asymptotically stable equilibrium if R01 then this model has only one viral equilibrium P*, which means that the computer persists at a constant endemic level, and P* is also globally asymptotically stable. Finally, some numerical examples are given to demonstrate the analytical results.

  19. Clustering, microalloying and mechanical properties in Cu/Zr-based glassy models by molecular dynamics simulations and ab-initio computations

    Energy Technology Data Exchange (ETDEWEB)

    Lekka, Ch.E.; Bokas, G.B. [University of Ioannina, Department of Materials Science and Engineering, Ioannina 45100 (Greece); Almyras, G.A. [University of Ioannina, Department of Physics, Ioannina 45110 (Greece); Papageorgiou, D.G. [University of Ioannina, Department of Materials Science and Engineering, Ioannina 45100 (Greece); Evangelakis, G.A., E-mail: gevagel@cc.uoi.gr [University of Ioannina, Department of Physics, Ioannina 45110 (Greece)

    2012-09-25

    Highlights: Black-Right-Pointing-Pointer Cu-Zr MGs consist of interpenetrating ICO-like clusters (superclusters (SCs)). Black-Right-Pointing-Pointer The SCs participate in the accommodation of the tensile deformation. Black-Right-Pointing-Pointer The SCs may exhibit a free of bonds (FoB) plane. Black-Right-Pointing-Pointer Al microalloying changes the SCs' electronic structure inducing FoB planes. Black-Right-Pointing-Pointer Control of SCs' electronic structure may lead to control of MGs' properties. - Abstract: We present results on the microstructure of Cu-Zr metallic glasses (MGs) at equilibrium and under tensile deformation by means of large scale molecular dynamics (MD) simulations and density functional theory (DFT) calculations. We found that the MGs are composed by interpenetrating icosahedral-like (ICO) clusters forming superclusters (SCs). The deformation accommodation is associated with the destruction and recreation of these ICO clusters and SCs. DFT calculations on the Cu{sub 13}Zr{sub 10} SCs with Cu-Cu core atoms revealed the presence of a free of bonds (FoB) plane that could be viewed as analog of a slip plane of the crystalline materials. The microalloying (MA) effect in a similar SC (one of the core atoms substituted by Al) yielded that Al is associated with the formation of a FoB plane. These results provide possible explanations of the experimental findings referring to the short range order, the MA effect and could potentially be used for the design of new MGs.

  20. Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation.

    Directory of Open Access Journals (Sweden)

    David J Huggins

    2010-08-01

    Full Text Available The Polo-Like Kinase 1 (PLK1 acts as a central regulator of mitosis and is over-expressed in a wide range of human tumours where high levels of expression correlate with a poor prognosis. PLK1 comprises two structural elements, a kinase domain and a polo-box domain (PBD. The PBD binds phosphorylated substrates to control substrate phosphorylation by the kinase domain. Although the PBD preferentially binds to phosphopeptides, it has a relatively broad sequence specificity in comparison with other phosphopeptide binding domains. We analysed the molecular determinants of recognition by performing molecular dynamics simulations of the PBD with one of its natural substrates, CDC25c. Predicted binding free energies were calculated using a molecular mechanics, Poisson-Boltzmann surface area approach. We calculated the per-residue contributions to the binding free energy change, showing that the phosphothreonine residue and the mainchain account for the vast majority of the interaction energy. This explains the very broad sequence specificity with respect to other sidechain residues. Finally, we considered the key role of bridging water molecules at the binding interface. We employed inhomogeneous fluid solvation theory to consider the free energy of water molecules on the protein surface with respect to bulk water molecules. Such an analysis highlights binding hotspots created by elimination of water molecules from hydrophobic surfaces. It also predicts that a number of water molecules are stabilized by the presence of the charged phosphate group, and that this will have a significant effect on the binding affinity. Our findings suggest a molecular rationale for the promiscuous binding of the PBD and highlight a role for bridging water molecules at the interface. We expect that this method of analysis will be very useful for probing other protein surfaces to identify binding hotspots for natural binding partners and small molecule inhibitors.

  1. Torque converter transient characteristics prediction using computational fluid dynamics

    International Nuclear Information System (INIS)

    Yamaguchi, T; Tanaka, K

    2012-01-01

    The objective of this research is to investigate the transient torque converter performance used in an automobile. A new technique in computational fluid dynamics is introduced, which includes the inertia of the turbine in a three dimensional simulation of the torque converter during a launch condition. The simulation results are compared to experimental test data with good agreement across the range of data. In addition, the simulated flow structure inside the torque converter is visualized and compared to results from a steady-state calculation.

  2. Dynamics simulations for engineering macromolecular interactions

    Science.gov (United States)

    Robinson-Mosher, Avi; Shinar, Tamar; Silver, Pamela A.; Way, Jeffrey

    2013-01-01

    The predictable engineering of well-behaved transcriptional circuits is a central goal of synthetic biology. The artificial attachment of promoters to transcription factor genes usually results in noisy or chaotic behaviors, and such systems are unlikely to be useful in practical applications. Natural transcriptional regulation relies extensively on protein-protein interactions to insure tightly controlled behavior, but such tight control has been elusive in engineered systems. To help engineer protein-protein interactions, we have developed a molecular dynamics simulation framework that simplifies features of proteins moving by constrained Brownian motion, with the goal of performing long simulations. The behavior of a simulated protein system is determined by summation of forces that include a Brownian force, a drag force, excluded volume constraints, relative position constraints, and binding constraints that relate to experimentally determined on-rates and off-rates for chosen protein elements in a system. Proteins are abstracted as spheres. Binding surfaces are defined radially within a protein. Peptide linkers are abstracted as small protein-like spheres with rigid connections. To address whether our framework could generate useful predictions, we simulated the behavior of an engineered fusion protein consisting of two 20 000 Da proteins attached by flexible glycine/serine-type linkers. The two protein elements remained closely associated, as if constrained by a random walk in three dimensions of the peptide linker, as opposed to showing a distribution of distances expected if movement were dominated by Brownian motion of the protein domains only. We also simulated the behavior of fluorescent proteins tethered by a linker of varying length, compared the predicted Förster resonance energy transfer with previous experimental observations, and obtained a good correspondence. Finally, we simulated the binding behavior of a fusion of two ligands that could

  3. The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

    Science.gov (United States)

    Chen, Jundong

    2018-03-01

    Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.

  4. Distributed dynamic simulations of networked control and building performance applications.

    Science.gov (United States)

    Yahiaoui, Azzedine

    2018-02-01

    The use of computer-based automation and control systems for smart sustainable buildings, often so-called Automated Buildings (ABs), has become an effective way to automatically control, optimize, and supervise a wide range of building performance applications over a network while achieving the minimum energy consumption possible, and in doing so generally refers to Building Automation and Control Systems (BACS) architecture. Instead of costly and time-consuming experiments, this paper focuses on using distributed dynamic simulations to analyze the real-time performance of network-based building control systems in ABs and improve the functions of the BACS technology. The paper also presents the development and design of a distributed dynamic simulation environment with the capability of representing the BACS architecture in simulation by run-time coupling two or more different software tools over a network. The application and capability of this new dynamic simulation environment are demonstrated by an experimental design in this paper.

  5. Dynamic simulation of hydrogen isotope distillation unit

    International Nuclear Information System (INIS)

    Le Lann, J.M.; Latge, C.; Joulia, X.; Sere-Peyrigain, P.

    1995-01-01

    Dynamic simulation of hydrogen isotope distillation unit involved in the complex environment of a fusion power plant can be a powerful technique in view to analyze the tritium hazard potential. In this paper, issues related to the development of such a dynamic simulator with model formulation and the numerical treatment of the resulting Differential-Algebraic equation (DAE) system are properly adressed. The typical dynamic characteristics of such columns are quantitatively and qualitatively enlighted on case study with very large disturbances. The developed system has proven to be beneficial for understanding the dynamic behaviour and further for developing control schemes. (orig.)

  6. Dynamic simulation of hydrogen isotope distillation unit

    International Nuclear Information System (INIS)

    Le Lann, J.M.; Joulia, X.; Sere-Peyrigain, P.

    1994-01-01

    Dynamic simulation of hydrogen isotope distillation unit involved in the complex environment of a fusion power plant can be a powerful technique in view to analyze the tritium hazard potential. Issues related to the development of such a dynamic simulator with model formulation and the numerical treatment of the resulting Differential-Algebraic equation (DAE) system are properly addressed. The typical dynamic characteristics of such columns are quantitatively and qualitatively enlightened on case study with very large disturbances. The developed system has proven to be beneficial for understanding the dynamic behaviour and further for developing control schemes. (author) 12 refs.; 4 figs

  7. Computer simulation of ultrasonic waves in solids

    International Nuclear Information System (INIS)

    Thibault, G.A.; Chaplin, K.

    1992-01-01

    A computer model that simulates the propagation of ultrasonic waves has been developed at AECL Research, Chalk River Laboratories. This program is called EWE, short for Elastic Wave Equations, the mathematics governing the propagation of ultrasonic waves. This report contains a brief summary of the use of ultrasonic waves in non-destructive testing techniques, a discussion of the EWE simulation code explaining the implementation of the equations and the types of output received from the model, and an example simulation showing the abilities of the model. (author). 2 refs., 2 figs

  8. Three-Dimensional Computational Fluid Dynamics

    Energy Technology Data Exchange (ETDEWEB)

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

    1998-09-01

    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.

  9. Computer Simulation Studies of Trishomocubane Heptapeptide of ...

    African Journals Online (AJOL)

    As part of an extension on the cage peptide chemistry, the present work involves an assessment of the conformational profile of trishomocubane heptapeptide of the type Ac-Ala3-Tris-Ala3-NHMe using molecular dynamics (MD) simulations. All MD protocols were explored within the framework of a molecular mechanics ...

  10. Role of computational efficiency in process simulation

    Directory of Open Access Journals (Sweden)

    Kurt Strand

    1989-07-01

    Full Text Available It is demonstrated how efficient numerical algorithms may be combined to yield a powerful environment for analysing and simulating dynamic systems. The importance of using efficient numerical algorithms is emphasized and demonstrated through examples from the petrochemical industry.

  11. Fluid dynamics parallel computer development at NASA Langley Research Center

    Science.gov (United States)

    Townsend, James C.; Zang, Thomas A.; Dwoyer, Douglas L.

    1987-01-01

    To accomplish more detailed simulations of highly complex flows, such as the transition to turbulence, fluid dynamics research requires computers much more powerful than any available today. Only parallel processing on multiple-processor computers offers hope for achieving the required effective speeds. Looking ahead to the use of these machines, the fluid dynamicist faces three issues: algorithm development for near-term parallel computers, architecture development for future computer power increases, and assessment of possible advantages of special purpose designs. Two projects at NASA Langley address these issues. Software development and algorithm exploration is being done on the FLEX/32 Parallel Processing Research Computer. New architecture features are being explored in the special purpose hardware design of the Navier-Stokes Computer. These projects are complementary and are producing promising results.

  12. Computational social dynamic modeling of group recruitment.

    Energy Technology Data Exchange (ETDEWEB)

    Berry, Nina M.; Lee, Marinna; Pickett, Marc; Turnley, Jessica Glicken (Sandia National Laboratories, Albuquerque, NM); Smrcka, Julianne D. (Sandia National Laboratories, Albuquerque, NM); Ko, Teresa H.; Moy, Timothy David (Sandia National Laboratories, Albuquerque, NM); Wu, Benjamin C.

    2004-01-01

    The Seldon software toolkit combines concepts from agent-based modeling and social science to create a computationally social dynamic model for group recruitment. The underlying recruitment model is based on a unique three-level hybrid agent-based architecture that contains simple agents (level one), abstract agents (level two), and cognitive agents (level three). This uniqueness of this architecture begins with abstract agents that permit the model to include social concepts (gang) or institutional concepts (school) into a typical software simulation environment. The future addition of cognitive agents to the recruitment model will provide a unique entity that does not exist in any agent-based modeling toolkits to date. We use social networks to provide an integrated mesh within and between the different levels. This Java based toolkit is used to analyze different social concepts based on initialization input from the user. The input alters a set of parameters used to influence the values associated with the simple agents, abstract agents, and the interactions (simple agent-simple agent or simple agent-abstract agent) between these entities. The results of phase-1 Seldon toolkit provide insight into how certain social concepts apply to different scenario development for inner city gang recruitment.

  13. Computational fluid dynamics modelling in cardiovascular medicine.

    Science.gov (United States)

    Morris, Paul D; Narracott, Andrew; von Tengg-Kobligk, Hendrik; Silva Soto, Daniel Alejandro; Hsiao, Sarah; Lungu, Angela; Evans, Paul; Bressloff, Neil W; Lawford, Patricia V; Hose, D Rodney; Gunn, Julian P

    2016-01-01

    This paper reviews the methods, benefits and challenges associated with the adoption and translation of computational fluid dynamics (CFD) modelling within cardiovascular medicine. CFD, a specialist area of mathematics and a branch of fluid mechanics, is used routinely in a diverse range of safety-critical engineering systems, which increasingly is being applied to the cardiovascular system. By facilitating rapid, economical, low-risk prototyping, CFD modelling has already revolutionised research and development of devices such as stents, valve prostheses, and ventricular assist devices. Combined with cardiovascular imaging, CFD simulation enables detailed characterisation of complex physiological pressure and flow fields and the computation of metrics which cannot be directly measured, for example, wall shear stress. CFD models are now being translated into clinical tools for physicians to use across the spectrum of coronary, valvular, congenital, myocardial and peripheral vascular diseases. CFD modelling is apposite for minimally-invasive patient assessment. Patient-specific (incorporating data unique to the individual) and multi-scale (combining models of different length- and time-scales) modelling enables individualised risk prediction and virtual treatment planning. This represents a significant departure from traditional dependence upon registry-based, population-averaged data. Model integration is progressively moving towards 'digital patient' or 'virtual physiological human' representations. When combined with population-scale numerical models, these models have the potential to reduce the cost, time and risk associated with clinical trials. The adoption of CFD modelling signals a new era in cardiovascular medicine. While potentially highly beneficial, a number of academic and commercial groups are addressing the associated methodological, regulatory, education- and service-related challenges. Published by the BMJ Publishing Group Limited. For permission

  14. Beam dynamics simulations using a parallel version of PARMILA

    International Nuclear Information System (INIS)

    Ryne, R.D.

    1996-01-01

    The computer code PARMILA has been the primary tool for the design of proton and ion linacs in the United States for nearly three decades. Previously it was sufficient to perform simulations with of order 10000 particles, but recently the need to perform high resolution halo studies for next-generation, high intensity linacs has made it necessary to perform simulations with of order 100 million particles. With the advent of massively parallel computers such simulations are now within reach. Parallel computers already make it possible, for example, to perform beam dynamics calculations with tens of millions of particles, requiring over 10 GByte of core memory, in just a few hours. Also, parallel computers are becoming easier to use thanks to the availability of mature, Fortran-like languages such as Connection Machine Fortran and High Performance Fortran. We will describe our experience developing a parallel version of PARMILA and the performance of the new code

  15. Beam dynamics simulations using a parallel version of PARMILA

    International Nuclear Information System (INIS)

    Ryne, Robert

    1996-01-01

    The computer code PARMILA has been the primary tool for the design of proton and ion linacs in the United States for nearly three decades. Previously it was sufficient to perform simulations with of order 10000 particles, but recently the need to perform high resolution halo studies for next-generation, high intensity linacs has made it necessary to perform simulations with of order 100 million particles. With the advent of massively parallel computers such simulations are now within reach. Parallel computers already make it possible, for example, to perform beam dynamics calculations with tens of millions of particles, requiring over 10 GByte of core memory, in just a few hours. Also, parallel computers are becoming easier to use thanks to the availability of mature, Fortran-like languages such as Connection Machine Fortran and High Performance Fortran. We will describe our experience developing a parallel version of PARMILA and the performance of the new code. (author)

  16. Proceedings of joint meeting of the 6th simulation science symposium and the NIFS collaboration research 'large scale computer simulation'

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-03-01

    Joint meeting of the 6th Simulation Science Symposium and the NIFS Collaboration Research 'Large Scale Computer Simulation' was held on December 12-13, 2002 at National Institute for Fusion Science, with the aim of promoting interdisciplinary collaborations in various fields of computer simulations. The present meeting attended by more than 40 people consists of the 11 invited and 22 contributed papers, of which topics were extended not only to fusion science but also to related fields such as astrophysics, earth science, fluid dynamics, molecular dynamics, computer science etc. (author)

  17. Implementation of Parallel Dynamic Simulation on Shared-Memory vs. Distributed-Memory Environments

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Shuangshuang; Chen, Yousu; Wu, Di; Diao, Ruisheng; Huang, Zhenyu

    2015-12-09

    Power system dynamic simulation computes the system response to a sequence of large disturbance, such as sudden changes in generation or load, or a network short circuit followed by protective branch switching operation. It consists of a large set of differential and algebraic equations, which is computational intensive and challenging to solve using single-processor based dynamic simulation solution. High-performance computing (HPC) based parallel computing is a very promising technology to speed up the computation and facilitate the simulation process. This paper presents two different parallel implementations of power grid dynamic simulation using Open Multi-processing (OpenMP) on shared-memory platform, and Message Passing Interface (MPI) on distributed-memory clusters, respectively. The difference of the parallel simulation algorithms and architectures of the two HPC technologies are illustrated, and their performances for running parallel dynamic simulation are compared and demonstrated.

  18. Using Computer Simulations in Chemistry Problem Solving

    Science.gov (United States)

    Avramiotis, Spyridon; Tsaparlis, Georgios

    2013-01-01

    This study is concerned with the effects of computer simulations of two novel chemistry problems on the problem solving ability of students. A control-experimental group, equalized by pair groups (n[subscript Exp] = n[subscript Ctrl] = 78), research design was used. The students had no previous experience of chemical practical work. Student…

  19. Computer simulations of the random barrier model

    DEFF Research Database (Denmark)

    Schrøder, Thomas; Dyre, Jeppe

    2002-01-01

    A brief review of experimental facts regarding ac electronic and ionic conduction in disordered solids is given followed by a discussion of what is perhaps the simplest realistic model, the random barrier model (symmetric hopping model). Results from large scale computer simulations are presented...

  20. Macromod: Computer Simulation For Introductory Economics

    Science.gov (United States)

    Ross, Thomas

    1977-01-01

    The Macroeconomic model (Macromod) is a computer assisted instruction simulation model designed for introductory economics courses. An evaluation of its utilization at a community college indicates that it yielded a 10 percent to 13 percent greater economic comprehension than lecture classes and that it met with high student approval. (DC)

  1. Computer Graphics Simulations of Sampling Distributions.

    Science.gov (United States)

    Gordon, Florence S.; Gordon, Sheldon P.

    1989-01-01

    Describes the use of computer graphics simulations to enhance student understanding of sampling distributions that arise in introductory statistics. Highlights include the distribution of sample proportions, the distribution of the difference of sample means, the distribution of the difference of sample proportions, and the distribution of sample…

  2. An Introduction to Parallel Cluster Computing Using PVM for Computer Modeling and Simulation of Engineering Problems

    International Nuclear Information System (INIS)

    Spencer, VN

    2001-01-01

    An investigation has been conducted regarding the ability of clustered personal computers to improve the performance of executing software simulations for solving engineering problems. The power and utility of personal computers continues to grow exponentially through advances in computing capabilities such as newer microprocessors, advances in microchip technologies, electronic packaging, and cost effective gigabyte-size hard drive capacity. Many engineering problems require significant computing power. Therefore, the computation has to be done by high-performance computer systems that cost millions of dollars and need gigabytes of memory to complete the task. Alternately, it is feasible to provide adequate computing in the form of clustered personal computers. This method cuts the cost and size by linking (clustering) personal computers together across a network. Clusters also have the advantage that they can be used as stand-alone computers when they are not operating as a parallel computer. Parallel computing software to exploit clusters is available for computer operating systems like Unix, Windows NT, or Linux. This project concentrates on the use of Windows NT, and the Parallel Virtual Machine (PVM) system to solve an engineering dynamics problem in Fortran

  3. Traffic flow dynamics. Data, models and simulation

    Energy Technology Data Exchange (ETDEWEB)

    Treiber, Martin [Technische Univ. Dresden (Germany). Inst. fuer Wirtschaft und Verkehr; Kesting, Arne [TomTom Development Germany GmbH, Berlin (Germany)

    2013-07-01

    First comprehensive textbook of this fascinating interdisciplinary topic which explains advances in a way that it is easily accessible to engineering, physics and math students. Presents practical applications of traffic theory such as driving behavior, stability analysis, stop-and-go waves, and travel time estimation. Presents the topic in a novel and systematic way by addressing both microscopic and macroscopic models with a focus on traffic instabilities. Revised and extended edition of the German textbook ''Verkehrsdynamik und -simulation''. This textbook provides a comprehensive and instructive coverage of vehicular traffic flow dynamics and modeling. It makes this fascinating interdisciplinary topic, which to date was only documented in parts by specialized monographs, accessible to a broad readership. Numerous figures and problems with solutions help the reader to quickly understand and practice the presented concepts. This book is targeted at students of physics and traffic engineering and, more generally, also at students and professionals in computer science, mathematics, and interdisciplinary topics. It also offers material for project work in programming and simulation at college and university level. The main part, after presenting different categories of traffic data, is devoted to a mathematical description of the dynamics of traffic flow, covering macroscopic models which describe traffic in terms of density, as well as microscopic many-particle models in which each particle corresponds to a vehicle and its driver. Focus chapters on traffic instabilities and model calibration/validation present these topics in a novel and systematic way. Finally, the theoretical framework is shown at work in selected applications such as traffic-state and travel-time estimation, intelligent transportation systems, traffic operations management, and a detailed physics-based model for fuel consumption and emissions.

  4. molecular dynamics simulations and quantum chemical calculations

    African Journals Online (AJOL)

    ABSTRACT. The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10- .... electronic properties of molecule clusters, surfaces and ... The local reactivity was analyzed by determining the.

  5. Induction generator models in dynamic simulation tools

    DEFF Research Database (Denmark)

    Knudsen, Hans; Akhmatov, Vladislav

    1999-01-01

    For AC network with large amount of induction generators (windmills) the paper demonstrates a significant discrepancy in the simulated voltage recovery after fault in weak networks when comparing dynamic and transient stability descriptions and the reasons of discrepancies are explained...

  6. Computational algorithms for simulations in atmospheric optics.

    Science.gov (United States)

    Konyaev, P A; Lukin, V P

    2016-04-20

    A computer simulation technique for atmospheric and adaptive optics based on parallel programing is discussed. A parallel propagation algorithm is designed and a modified spectral-phase method for computer generation of 2D time-variant random fields is developed. Temporal power spectra of Laguerre-Gaussian beam fluctuations are considered as an example to illustrate the applications discussed. Implementation of the proposed algorithms using Intel MKL and IPP libraries and NVIDIA CUDA technology is shown to be very fast and accurate. The hardware system for the computer simulation is an off-the-shelf desktop with an Intel Core i7-4790K CPU operating at a turbo-speed frequency up to 5 GHz and an NVIDIA GeForce GTX-960 graphics accelerator with 1024 1.5 GHz processors.

  7. Man-machine interfaces analysis system based on computer simulation

    International Nuclear Information System (INIS)

    Chen Xiaoming; Gao Zuying; Zhou Zhiwei; Zhao Bingquan

    2004-01-01

    The paper depicts a software assessment system, Dynamic Interaction Analysis Support (DIAS), based on computer simulation technology for man-machine interfaces (MMI) of a control room. It employs a computer to simulate the operation procedures of operations on man-machine interfaces in a control room, provides quantified assessment, and at the same time carries out analysis on operational error rate of operators by means of techniques for human error rate prediction. The problems of placing man-machine interfaces in a control room and of arranging instruments can be detected from simulation results. DIAS system can provide good technical supports to the design and improvement of man-machine interfaces of the main control room of a nuclear power plant

  8. Interoceanic canal excavation scheduling via computer simulation

    Energy Technology Data Exchange (ETDEWEB)

    Baldonado, Orlino C [Holmes and Narver, Inc., Los Angeles, CA (United States)

    1970-05-15

    The computer simulation language GPSS/360 was used to simulate the schedule of several nuclear detonation programs for the interoceanic canal project. The effects of using different weather restriction categories due to air blast and fallout were investigated. The effect of increasing the number of emplacement and stemming crews and the effect of varying the reentry period after detonating a row charge or salvo were also studied. Detonation programs were simulated for the proposed Routes 17A and 25E. The study demonstrates the method of using computer simulation so that a schedule and its associated constraints can be assessed for feasibility. Since many simulation runs can be made for a given set of detonation program constraints, one readily obtains an average schedule for a range of conditions. This provides a method for analyzing time-sensitive operations so that time and cost-effective operational schedules can be established. A comparison of the simulated schedules with those that were published shows them to be similar. (author)

  9. Interoceanic canal excavation scheduling via computer simulation

    International Nuclear Information System (INIS)

    Baldonado, Orlino C.

    1970-01-01

    The computer simulation language GPSS/360 was used to simulate the schedule of several nuclear detonation programs for the interoceanic canal project. The effects of using different weather restriction categories due to air blast and fallout were investigated. The effect of increasing the number of emplacement and stemming crews and the effect of varying the reentry period after detonating a row charge or salvo were also studied. Detonation programs were simulated for the proposed Routes 17A and 25E. The study demonstrates the method of using computer simulation so that a schedule and its associated constraints can be assessed for feasibility. Since many simulation runs can be made for a given set of detonation program constraints, one readily obtains an average schedule for a range of conditions. This provides a method for analyzing time-sensitive operations so that time and cost-effective operational schedules can be established. A comparison of the simulated schedules with those that were published shows them to be similar. (author)

  10. An introduction to Computational Fluid Dynamics

    DEFF Research Database (Denmark)

    Sørensen, Lars Schiøtt

    1999-01-01

    CFD is the shortname for Computational Fluid Dynamics and is a numerical method by means of which we can analyze systems containing fluids. For instance systems dealing with heat flow or smoke control systems acting when a fire occur in a building.......CFD is the shortname for Computational Fluid Dynamics and is a numerical method by means of which we can analyze systems containing fluids. For instance systems dealing with heat flow or smoke control systems acting when a fire occur in a building....

  11. Computer simulation on molten ionic salts

    International Nuclear Information System (INIS)

    Kawamura, K.; Okada, I.

    1978-01-01

    The extensive advances in computer technology have since made it possible to apply computer simulation to the evaluation of the macroscopic and microscopic properties of molten salts. The evaluation of the potential energy in molten salts systems is complicated by the presence of long-range energy, i.e. Coulomb energy, in contrast to simple liquids where the potential energy is easily evaluated. It has been shown, however, that no difficulties are encountered when the Ewald method is applied to the evaluation of Coulomb energy. After a number of attempts had been made to approximate the pair potential, the Huggins-Mayer potential based on ionic crystals became the most often employed. Since it is thought that the only appreciable contribution to many-body potential, not included in Huggins-Mayer potential, arises from the internal electrostatic polarization of ions in molten ionic salts, computer simulation with a provision for ion polarization has been tried recently. The computations, which are employed mainly for molten alkali halides, can provide: (1) thermodynamic data such as internal energy, internal pressure and isothermal compressibility; (2) microscopic configurational data such as radial distribution functions; (3) transport data such as the diffusion coefficient and electrical conductivity; and (4) spectroscopic data such as the intensity of inelastic scattering and the stretching frequency of simple molecules. The computed results seem to agree well with the measured results. Computer simulation can also be used to test the effectiveness of a proposed pair potential and the adequacy of postulated models of molten salts, and to obtain experimentally inaccessible data. A further application of MD computation employing the pair potential based on an ionic model to BeF 2 , ZnCl 2 and SiO 2 shows the possibility of quantitative interpretation of structures and glass transformation phenomena

  12. Modeling and simulation the computer science of illusion

    CERN Document Server

    Raczynski, Stanislaw

    2006-01-01

    Simulation is the art of using tools - physical or conceptual models, or computer hardware and software, to attempt to create the illusion of reality. The discipline has in recent years expanded to include the modelling of systems that rely on human factors and therefore possess a large proportion of uncertainty, such as social, economic or commercial systems. These new applications make the discipline of modelling and simulation a field of dynamic growth and new research. Stanislaw Raczynski outlines the considerable and promising research that is being conducted to counter the problems of

  13. Visualizing Structure and Dynamics of Disaccharide Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Matthews, J. F.; Beckham, G. T.; Himmel, M. E.; Crowley, M. F.

    2012-01-01

    We examine the effect of several solvent models on the conformational properties and dynamics of disaccharides such as cellobiose and lactose. Significant variation in timescale for large scale conformational transformations are observed. Molecular dynamics simulation provides enough detail to enable insight through visualization of multidimensional data sets. We present a new way to visualize conformational space for disaccharides with Ramachandran plots.

  14. Molecular Dynamics Simulations of Water Droplets On Hydrophilic Silica Surfaces

    DEFF Research Database (Denmark)

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

    2009-01-01

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

  15. A Thermodynamic Library for Simulation and Optimization of Dynamic Processes

    DEFF Research Database (Denmark)

    Ritschel, Tobias Kasper Skovborg; Gaspar, Jozsef; Jørgensen, John Bagterp

    2017-01-01

    Process system tools, such as simulation and optimization of dynamic systems, are widely used in the process industries for development of operational strategies and control for process systems. These tools rely on thermodynamic models and many thermodynamic models have been developed for different...... compounds and mixtures. However, rigorous thermodynamic models are generally computationally intensive and not available as open-source libraries for process simulation and optimization. In this paper, we describe the application of a novel open-source rigorous thermodynamic library, ThermoLib, which...... is designed for dynamic simulation and optimization of vapor-liquid processes. ThermoLib is implemented in Matlab and C and uses cubic equations of state to compute vapor and liquid phase thermodynamic properties. The novelty of ThermoLib is that it provides analytical first and second order derivatives...

  16. Molecular dynamics simulation of impact test

    International Nuclear Information System (INIS)

    Akahoshi, Y.; Schmauder, S.; Ludwig, M.

    1998-01-01

    This paper describes an impact test by molecular dynamics (MD) simulation to evaluate embrittlement of bcc Fe at different temperatures. A new impact test model is developed for MD simulation. The typical fracture behaviors show transition from brittle to ductile fracture, and a history of the impact loads also demonstrates its transition. We conclude that the impact test by MD could be feasible. (orig.)

  17. Modular simulation of reefer container dynamics

    DEFF Research Database (Denmark)

    Sørensen, Kresten Kjær; Nielsen, Jens Frederik Dalsgaard; Stoustrup, Jakob

    2014-01-01

    for faults enabling preventive maintenance. In this paper the feasibility of using different simulation methods is assessed with the goal of identifying a fast but accurate method that works well in a multi-rate environment. A modular multi-rate simulation environment for a dynamical system consisting...

  18. Molecular dynamics simulation of impact test

    Energy Technology Data Exchange (ETDEWEB)

    Akahoshi, Y. [Kyushu Inst. of Tech., Kitakyushu, Fukuoka (Japan); Schmauder, S.; Ludwig, M. [Stuttgart Univ. (Germany). Staatliche Materialpruefungsanstalt

    1998-11-01

    This paper describes an impact test by molecular dynamics (MD) simulation to evaluate embrittlement of bcc Fe at different temperatures. A new impact test model is developed for MD simulation. The typical fracture behaviors show transition from brittle to ductile fracture, and a history of the impact loads also demonstrates its transition. We conclude that the impact test by MD could be feasible. (orig.)

  19. Topics in computer simulations of statistical systems

    International Nuclear Information System (INIS)

    Salvador, R.S.

    1987-01-01

    Several computer simulations studying a variety of topics in statistical mechanics and lattice gauge theories are performed. The first study describes a Monte Carlo simulation performed on Ising systems defined on Sierpinsky carpets of dimensions between one and four. The critical coupling and the exponent γ are measured as a function of dimension. The Ising gauge theory in d = 4 - epsilon, for epsilon → 0 + , is then studied by performing a Monte Carlo simulation for the theory defined on fractals. A high statistics Monte Carlo simulation for the three-dimensional Ising model is presented for lattices of sizes 8 3 to 44 3 . All the data obtained agrees completely, within statistical errors, with the forms predicted by finite-sizing scaling. Finally, a method to estimate numerically the partition function of statistical systems is developed

  20. Development of real-time visualization system for Computational Fluid Dynamics on parallel computers

    International Nuclear Information System (INIS)

    Muramatsu, Kazuhiro; Otani, Takayuki; Matsumoto, Hideki; Takei, Toshifumi; Doi, Shun

    1998-03-01

    A real-time visualization system for computational fluid dynamics in a network connecting between a parallel computing server and the client terminal was developed. Using the system, a user can visualize the results of a CFD (Computational Fluid Dynamics) simulation on the parallel computer as a client terminal during the actual computation on a server. Using GUI (Graphical User Interface) on the client terminal, to user is also able to change parameters of the analysis and visualization during the real-time of the calculation. The system carries out both of CFD simulation and generation of a pixel image data on the parallel computer, and compresses the data. Therefore, the amount of data from the parallel computer to the client is so small in comparison with no compression that the user can enjoy the swift image appearance comfortably. Parallelization of image data generation is based on Owner Computation Rule. GUI on the client is built on Java applet. A real-time visualization is thus possible on the client PC only if Web browser is implemented on it. (author)

  1. Computational Fluid Dynamics-Population Balance Model Simulation of Effects of Cell Design and Operating Parameters on Gas-Liquid Two-Phase Flows and Bubble Distribution Characteristics in Aluminum Electrolysis Cells

    Science.gov (United States)

    Zhan, Shuiqing; Wang, Junfeng; Wang, Zhentao; Yang, Jianhong

    2018-02-01

    The effects of different cell design and operating parameters on the gas-liquid two-phase flows and bubble distribution characteristics under the anode bottom regions in aluminum electrolysis cells were analyzed using a three-dimensional computational fluid dynamics-population balance model. These parameters include inter-anode channel width, anode-cathode distance (ACD), anode width and length, current density, and electrolyte depth. The simulations results show that the inter-anode channel width has no significant effect on the gas volume fraction, electrolyte velocity, and bubble size. With increasing ACD, the above values decrease and more uniform bubbles can be obtained. Different effects of the anode width and length can be concluded in different cell regions. With increasing current density, the gas volume fraction and electrolyte velocity increase, but the bubble size keeps nearly the same. Increasing electrolyte depth decreased the gas volume fraction and bubble size in particular areas and the electrolyte velocity increased.

  2. Computer simulation as representation of knowledge in education

    International Nuclear Information System (INIS)

    Krekic, Valerija Pinter; Namestovski, Zolt

    2009-01-01

    According to Aebli's operative method (1963) and Bruner's (1974) theory of representation the development of the process of thinking in teaching has the following phases - levels of abstraction: manipulation with specific things (specific phase), iconic representation (figural phase), symbolic representation (symbolic phase). Modern information technology has contributed to the enrichment of teaching and learning processes, especially in the fields of natural sciences and mathematics and those of production and technology. Simulation appears as a new possibility in the representation of knowledge. According to Guetzkow (1972) simulation is an operative representation of reality from a relevant aspect. It is about a model of an objective system, which is dynamic in itself. If that model is material it is a simple simulation, if it is abstract it is a reflective experiment, that is a computer simulation. This present work deals with the systematization and classification of simulation methods in the teaching of natural sciences and mathematics and of production and technology with special retrospective view on computer simulations and exemplar representation of the place and the role of this modern method of cognition. Key words: Representation of knowledge, modeling, simulation, education

  3. Computational fluid dynamics a practical approach

    CERN Document Server

    Tu, Jiyuan; Liu, Chaoqun

    2018-01-01

    Computational Fluid Dynamics: A Practical Approach, Third Edition, is an introduction to CFD fundamentals and commercial CFD software to solve engineering problems. The book is designed for a wide variety of engineering students new to CFD, and for practicing engineers learning CFD for the first time. Combining an appropriate level of mathematical background, worked examples, computer screen shots, and step-by-step processes, this book walks the reader through modeling and computing, as well as interpreting CFD results. This new edition has been updated throughout, with new content and improved figures, examples and problems.

  4. Homology modeling, docking studies and molecular dynamic simulations using graphical processing unit architecture to probe the type-11 phosphodiesterase catalytic site: a computational approach for the rational design of selective inhibitors.

    Science.gov (United States)

    Cichero, Elena; D'Ursi, Pasqualina; Moscatelli, Marco; Bruno, Olga; Orro, Alessandro; Rotolo, Chiara; Milanesi, Luciano; Fossa, Paola

    2013-12-01

    Phosphodiesterase 11 (PDE11) is the latest isoform of the PDEs family to be identified, acting on both cyclic adenosine monophosphate and cyclic guanosine monophosphate. The initial reports of PDE11 found evidence for PDE11 expression in skeletal muscle, prostate, testis, and salivary glands; however, the tissue distribution of PDE11 still remains a topic of active study and some controversy. Given the sequence similarity between PDE11 and PDE5, several PDE5 inhibitors have been shown to cross-react with PDE11. Accordingly, many non-selective inhibitors, such as IBMX, zaprinast, sildenafil, and dipyridamole, have been documented to inhibit PDE11. Only recently, a series of dihydrothieno[3,2-d]pyrimidin-4(3H)-one derivatives proved to be selective toward the PDE11 isoform. In the absence of experimental data about PDE11 X-ray structures, we found interesting to gain a better understanding of the enzyme-inhibitor interactions using in silico simulations. In this work, we describe a computational approach based on homology modeling, docking, and molecular dynamics simulation to derive a predictive 3D model of PDE11. Using a Graphical Processing Unit architecture, it is possible to perform long simulations, find stable interactions involved in the complex, and finally to suggest guideline for the identification and synthesis of potent and selective inhibitors. © 2013 John Wiley & Sons A/S.

  5. Dynamic Simulation of AN Helium Refrigerator

    Science.gov (United States)

    Deschildre, C.; Barraud, A.; Bonnay, P.; Briend, P.; Girard, A.; Poncet, J. M.; Roussel, P.; Sequeira, S. E.

    2008-03-01

    A dynamic simulation of a large scale existing refrigerator has been performed using the software Aspen Hysys®. The model comprises the typical equipments of a cryogenic system: heat exchangers, expanders, helium phase separators and cold compressors. It represents the 400 W @ 1.8 K Test Facility located at CEA—Grenoble. This paper describes the model development and shows the possibilities and limitations of the dynamic module of Aspen Hysys®. Then, comparison between simulation results and experimental data are presented; the simulation of cooldown process was also performed.

  6. Cosmic reionization on computers. I. Design and calibration of simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gnedin, Nickolay Y., E-mail: gnedin@fnal.gov [Particle Astrophysics Center, Fermi National Accelerator Laboratory, Batavia, IL 60510 (United States)

    2014-09-20

    Cosmic Reionization On Computers is a long-term program of numerical simulations of cosmic reionization. Its goal is to model fully self-consistently (albeit not necessarily from the first principles) all relevant physics, from radiative transfer to gas dynamics and star formation, in simulation volumes of up to 100 comoving Mpc, and with spatial resolution approaching 100 pc in physical units. In this method paper, we describe our numerical method, the design of simulations, and the calibration of numerical parameters. Using several sets (ensembles) of simulations in 20 h {sup –1} Mpc and 40 h {sup –1} Mpc boxes with spatial resolution reaching 125 pc at z = 6, we are able to match the observed galaxy UV luminosity functions at all redshifts between 6 and 10, as well as obtain reasonable agreement with the observational measurements of the Gunn-Peterson optical depth at z < 6.

  7. Graphics supercomputer for computational fluid dynamics research

    Science.gov (United States)

    Liaw, Goang S.

    1994-11-01

    The objective of this project is to purchase a state-of-the-art graphics supercomputer to improve the Computational Fluid Dynamics (CFD) research capability at Alabama A & M University (AAMU) and to support the Air Force research projects. A cutting-edge graphics supercomputer system, Onyx VTX, from Silicon Graphics Computer Systems (SGI), was purchased and installed. Other equipment including a desktop personal computer, PC-486 DX2 with a built-in 10-BaseT Ethernet card, a 10-BaseT hub, an Apple Laser Printer Select 360, and a notebook computer from Zenith were also purchased. A reading room has been converted to a research computer lab by adding some furniture and an air conditioning unit in order to provide an appropriate working environments for researchers and the purchase equipment. All the purchased equipment were successfully installed and are fully functional. Several research projects, including two existing Air Force projects, are being performed using these facilities.

  8. Visualization of unsteady computational fluid dynamics

    Science.gov (United States)

    Haimes, Robert

    1994-11-01

    A brief summary of the computer environment used for calculating three dimensional unsteady Computational Fluid Dynamic (CFD) results is presented. This environment requires a super computer as well as massively parallel processors (MPP's) and clusters of workstations acting as a single MPP (by concurrently working on the same task) provide the required computational bandwidth for CFD calculations of transient problems. The cluster of reduced instruction set computers (RISC) is a recent advent based on the low cost and high performance that workstation vendors provide. The cluster, with the proper software can act as a multiple instruction/multiple data (MIMD) machine. A new set of software tools is being designed specifically to address visualizing 3D unsteady CFD results in these environments. Three user's manuals for the parallel version of Visual3, pV3, revision 1.00 make up the bulk of this report.

  9. Domain of attraction computation for tumor dynamics

    NARCIS (Netherlands)

    Doban, A.I.; Lazar, M.

    2014-01-01

    In this paper we propose the use of rational Lyapunov functions to estimate the domain of attraction of the tumor dormancy equilibrium of immune cells-malignant cells interaction dynamics. A procedure for computing rational Lyapunov functions is worked out, with focus on obtaining a meaningful

  10. Engineering applications of computational fluid dynamics

    CERN Document Server

    Awang, Mokhtar

    2015-01-01

    This volume presents the results of Computational Fluid Dynamics (CFD) analysis that can be used for conceptual studies of product design, detail product development, process troubleshooting. It demonstrates the benefit of CFD modeling as a cost saving, timely, safe and easy to scale-up methodology.

  11. SPINET: A Parallel Computing Approach to Spine Simulations

    Directory of Open Access Journals (Sweden)

    Peter G. Kropf

    1996-01-01

    Full Text Available Research in scientitic programming enables us to realize more and more complex applications, and on the other hand, application-driven demands on computing methods and power are continuously growing. Therefore, interdisciplinary approaches become more widely used. The interdisciplinary SPINET project presented in this article applies modern scientific computing tools to biomechanical simulations: parallel computing and symbolic and modern functional programming. The target application is the human spine. Simulations of the spine help us to investigate and better understand the mechanisms of back pain and spinal injury. Two approaches have been used: the first uses the finite element method for high-performance simulations of static biomechanical models, and the second generates a simulation developmenttool for experimenting with different dynamic models. A finite element program for static analysis has been parallelized for the MUSIC machine. To solve the sparse system of linear equations, a conjugate gradient solver (iterative method and a frontal solver (direct method have been implemented. The preprocessor required for the frontal solver is written in the modern functional programming language SML, the solver itself in C, thus exploiting the characteristic advantages of both functional and imperative programming. The speedup analysis of both solvers show very satisfactory results for this irregular problem. A mixed symbolic-numeric environment for rigid body system simulations is presented. It automatically generates C code from a problem specification expressed by the Lagrange formalism using Maple.

  12. Computer processing of dynamic scintigraphic studies

    International Nuclear Information System (INIS)

    Ullmann, V.

    1985-01-01

    The methods are discussed of the computer processing of dynamic scintigraphic studies which were developed, studied or implemented by the authors within research task no. 30-02-03 in nuclear medicine within the five year plan 1981 to 85. This was mainly the method of computer processing radionuclide angiography, phase radioventriculography, regional lung ventilation, dynamic sequential scintigraphy of kidneys and radionuclide uroflowmetry. The problems are discussed of the automatic definition of fields of interest, the methodology of absolute volumes of the heart chamber in radionuclide cardiology, the design and uses are described of the multipurpose dynamic phantom of heart activity for radionuclide angiocardiography and ventriculography developed within the said research task. All methods are documented with many figures showing typical clinical (normal and pathological) and phantom measurements. (V.U.)

  13. Computational Methods in Stochastic Dynamics Volume 2

    CERN Document Server

    Stefanou, George; Papadopoulos, Vissarion

    2013-01-01

    The considerable influence of inherent uncertainties on structural behavior has led the engineering community to recognize the importance of a stochastic approach to structural problems. Issues related to uncertainty quantification and its influence on the reliability of the computational models are continuously gaining in significance. In particular, the problems of dynamic response analysis and reliability assessment of structures with uncertain system and excitation parameters have been the subject of continuous research over the last two decades as a result of the increasing availability of powerful computing resources and technology.   This book is a follow up of a previous book with the same subject (ISBN 978-90-481-9986-0) and focuses on advanced computational methods and software tools which can highly assist in tackling complex problems in stochastic dynamic/seismic analysis and design of structures. The selected chapters are authored by some of the most active scholars in their respective areas and...

  14. GRODY - GAMMA RAY OBSERVATORY DYNAMICS SIMULATOR IN ADA

    Science.gov (United States)

    Stark, M.

    1994-01-01

    Analysts use a dynamics simulator to test the attitude control system algorithms used by a satellite. The simulator must simulate the hardware, dynamics, and environment of the particular spacecraft and provide user services which enable the analyst to conduct experiments. Researchers at Goddard's Flight Dynamics Division developed GRODY alongside GROSS (GSC-13147), a FORTRAN simulator which performs the same functions, in a case study to assess the feasibility and effectiveness of the Ada programming language for flight dynamics software development. They used popular object-oriented design techniques to link the simulator's design with its function. GRODY is designed for analysts familiar with spacecraft attitude analysis. The program supports maneuver planning as well as analytical testing and evaluation of the attitude determination and control system used on board the Gamma Ray Observatory (GRO) satellite. GRODY simulates the GRO on-board computer and Control Processor Electronics. The analyst/user sets up and controls the simulation. GRODY allows the analyst to check and update parameter values and ground commands, obtain simulation status displays, interrupt the simulation, analyze previous runs, and obtain printed output of simulation runs. The video terminal screen display allows visibility of command sequences, full-screen display and modification of parameters using input fields, and verification of all input data. Data input available for modification includes alignment and performance parameters for all attitude hardware, simulation control parameters which determine simulation scheduling and simulator output, initial conditions, and on-board computer commands. GRODY generates eight types of output: simulation results data set, analysis report, parameter report, simulation report, status display, plots, diagnostic output (which helps the user trace any problems that have occurred during a simulation), and a permanent log of all runs and errors. The

  15. Computer simulation of displacement cascades in copper

    International Nuclear Information System (INIS)

    Heinisch, H.L.

    1983-06-01

    More than 500 displacement cascades in copper have been generated with the computer simulation code MARLOWE over an energy range pertinent to both fission and fusion neutron spectra. Three-dimensional graphical depictions of selected cascades, as well as quantitative analysis of cascade shapes and sizes and defect densities, illustrate cascade behavior as a function of energy. With increasing energy, the transition from production of single compact damage regions to widely spaced multiple damage regions is clearly demonstrated

  16. Computer Simulation of Multidimensional Archaeological Artefacts

    Directory of Open Access Journals (Sweden)

    Vera Moitinho de Almeida

    2012-11-01

    Our project focuses on the Neolithic lakeside site of La Draga (Banyoles, Catalonia. In this presentation we will begin by providing a clear overview of the major guidelines used to capture and process 3D digital data of several wooden artefacts. Then, we shall present the use of semi-automated relevant feature extractions. Finally, we intend to share preliminary computer simulation issues.

  17. Computer simulation of complexity in plasmas

    International Nuclear Information System (INIS)

    Hayashi, Takaya; Sato, Tetsuya

    1998-01-01

    By making a comprehensive comparative study of many self-organizing phenomena occurring in magnetohydrodynamics and kinetic plasmas, we came up with a hypothetical grand view of self-organization. This assertion is confirmed by a recent computer simulation for a broader science field, specifically, the structure formation of short polymer chains, where the nature of the interaction is completely different from that of plasmas. It is found that the formation of the global orientation order proceeds stepwise. (author)

  18. Dynamic Docking: A Paradigm Shift in Computational Drug Discovery

    Directory of Open Access Journals (Sweden)

    Dario Gioia

    2017-11-01

    Full Text Available Molecular docking is the methodology of choice for studying in silico protein-ligand binding and for prioritizing compounds to discover new lead candidates. Traditional docking simulations suffer from major limitations, mostly related to the static or semi-flexible treatment of ligands and targets. They also neglect solvation and entropic effects, which strongly limits their predictive power. During the last decade, methods based on full atomistic molecular dynamics (MD have emerged as a valid alternative for simulating macromolecular complexes. In principle, compared to traditional docking, MD allows the full exploration of drug-target recognition and binding from both the mechanistic and energetic points of view (dynamic docking. Binding and unbinding kinetic constants can also be determined. While dynamic docking is still too computationally expensive to be routinely used in fast-paced drug discovery programs, the advent of faster computing architectures and advanced simulation methodologies are changing this scenario. It is feasible that dynamic docking will replace static docking approaches in the near future, leading to a major paradigm shift in in silico drug discovery. Against this background, we review the key achievements that have paved the way for this progress.

  19. Parallel computing and molecular dynamics of biological membranes

    International Nuclear Information System (INIS)

    La Penna, G.; Letardi, S.; Minicozzi, V.; Morante, S.; Rossi, G.C.; Salina, G.

    1998-01-01

    In this talk I discuss the general question of the portability of molecular dynamics codes for diffusive systems on parallel computers of the APE family. The intrinsic single precision of the today available platforms does not seem to affect the numerical accuracy of the simulations, while the absence of integer addressing from CPU to individual nodes puts strong constraints on possible programming strategies. Liquids can be satisfactorily simulated using the ''systolic'' method. For more complex systems, like the biological ones at which we are ultimately interested in, the ''domain decomposition'' approach is best suited to beat the quadratic growth of the inter-molecular computational time with the number of atoms of the system. The promising perspectives of using this strategy for extensive simulations of lipid bilayers are briefly reviewed. (orig.)

  20. Molecular Dynamics Simulations of displacement cascades in metallic systems

    International Nuclear Information System (INIS)

    Doan, N.V.; Tietze, H.

    1995-01-01

    We use Molecular Dynamics Computer Simulations to investigate defect production induced by energetic displacement cascades up to 10 keV in pure metals (Cu, Ni) and in ordered intermetallic alloys NiAl, Ni 3 Al. Various model potentials were employed to describe the many-body nature of the interactions: the RGL (Rosato-Guillope-Legrand) model was used in pure Cu and Ni simulations; the modified version of the Vitek, Ackland and Cserti potentials (due to Gao, Bacon and Ackland) in Ni 3 Al and the EAM potentials of Foiles and Daw modified by Rubini and Ballone in NiAl, Ni 3 Al were used in alloy simulations. Atomic mixing and disordering were studied into details owing to imaging techniques and determined at different phases of the cascades. Some mixing mechanisms were identified. Our results were compared with existing data and those obtained by similar Molecular Dynamics Simulations available in the literature. (orig.)

  1. Simulation of quantum dynamics with integrated photonics

    Science.gov (United States)

    Sansoni, Linda; Sciarrino, Fabio; Mataloni, Paolo; Crespi, Andrea; Ramponi, Roberta; Osellame, Roberto

    2012-12-01

    In recent years, quantum walks have been proposed as promising resources for the simulation of physical quantum systems. In fact it is widely adopted to simulate quantum dynamics. Up to now single particle quantum walks have been experimentally demonstrated by different approaches, while only few experiments involving many-particle quantum walks have been realized. Here we simulate the 2-particle dynamics on a discrete time quantum walk, built on an array of integrated waveguide beam splitters. The polarization independence of the quantum walk circuit allowed us to exploit the polarization entanglement to encode the symmetry of the two-photon wavefunction, thus the bunching-antibunching behavior of non interacting bosons and fermions has been simulated. We have also characterized the possible distinguishability and decoherence effects arising in such a structure. This study is necessary in view of the realization of a quantum simulator based on an integrated optical array built on a large number of beam splitters.

  2. On efficiency of fire simulation realization: parallelization with greater number of computational meshes

    Science.gov (United States)

    Valasek, Lukas; Glasa, Jan

    2017-12-01

    Current fire simulation systems are capable to utilize advantages of high-performance computer (HPC) platforms available and to model fires efficiently in parallel. In this paper, efficiency of a corridor fire simulation on a HPC computer cluster is discussed. The parallel MPI version of Fire Dynamics Simulator is used for testing efficiency of selected strategies of allocation of computational resources of the cluster using a greater number of computational cores. Simulation results indicate that if the number of cores used is not equal to a multiple of the total number of cluster node cores there are allocation strategies which provide more efficient calculations.

  3. Math modeling and computer mechanization for real time simulation of rotary-wing aircraft

    Science.gov (United States)

    Howe, R. M.

    1979-01-01

    Mathematical modeling and computer mechanization for real time simulation of rotary wing aircraft is discussed. Error analysis in the digital simulation of dynamic systems, such as rotary wing aircraft is described. The method for digital simulation of nonlinearities with discontinuities, such as exist in typical flight control systems and rotor blade hinges, is discussed.

  4. Annual Report 1999 Environmental Dynamics and Simulation

    Energy Technology Data Exchange (ETDEWEB)

    NS Foster-Mills

    2000-06-28

    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.

  5. Computer simulation in nuclear science and engineering

    International Nuclear Information System (INIS)

    Akiyama, Mamoru; Miya, Kenzo; Iwata, Shuichi; Yagawa, Genki; Kondo, Shusuke; Hoshino, Tsutomu; Shimizu, Akinao; Takahashi, Hiroshi; Nakagawa, Masatoshi.

    1992-01-01

    The numerical simulation technology used for the design of nuclear reactors includes the scientific fields of wide range, and is the cultivated technology which grew in the steady efforts to high calculation accuracy through safety examination, reliability verification test, the assessment of operation results and so on. Taking the opportunity of putting numerical simulation to practical use in wide fields, the numerical simulation of five basic equations which describe the natural world and the progress of its related technologies are reviewed. It is expected that numerical simulation technology contributes to not only the means of design study but also the progress of science and technology such as the construction of new innovative concept, the exploration of new mechanisms and substances, of which the models do not exist in the natural world. The development of atomic energy and the progress of computers, Boltzmann's transport equation and its periphery, Navier-Stokes' equation and its periphery, Maxwell's electromagnetic field equation and its periphery, Schroedinger wave equation and its periphery, computational solid mechanics and its periphery, and probabilistic risk assessment and its periphery are described. (K.I.)

  6. Computer simulation for sodium-concrete reactions

    International Nuclear Information System (INIS)

    Zhang Bin; Zhu Jizhou

    2006-01-01

    In the liquid metal cooled fast breeder reactors (LMFBRs), direct contacts between sodium and concrete is unavoidable. Due to sodium's high chemical reactivity, sodium would react with concrete violently. Lots of hydrogen gas and heat would be released then. This would harm the ignorantly of the containment. This paper developed a program to simualte sodium-conrete reactions across-the-board. It could give the reaction zone temperature, pool temperature, penetration depth, penetration rate, hydrogen flux and reaction heat and so on. Concrete was considered to be composed of silica and water only in this paper. The variable, the quitient of sodium hydroxide, was introduced in the continuity equation to simulate the chemical reactions more realistically. The product of the net gas flux and boundary depth was ably transformed to that of penetration rate and boundary depth. The complex chemical kinetics equations was simplified under some hypothesises. All the technique applied above simplified the computer simulation consumedly. In other words, they made the computer simulation feasible. Theoretics models that applied in the program and the calculation procedure were expatiated in detail. Good agreements of an overall transient behavior were obtained in the series of sodium-concrete reaction experiment analysis. The comparison between the analytical and experimental results showed the program presented in this paper was creditable and reasonable for simulating the sodium-concrete reactions. This program could be used for nuclear safety judgement. (authors)

  7. Dynamic large eddy simulation: Stability via realizability

    Science.gov (United States)

    Mokhtarpoor, Reza; Heinz, Stefan

    2017-10-01

    The concept of dynamic large eddy simulation (LES) is highly attractive: such methods can dynamically adjust to changing flow conditions, which is known to be highly beneficial. For example, this avoids the use of empirical, case dependent approximations (like damping functions). Ideally, dynamic LES should be local in physical space (without involving artificial clipping parameters), and it should be stable for a wide range of simulation time steps, Reynolds numbers, and numerical schemes. These properties are not trivial, but dynamic LES suffers from such problems over decades. We address these questions by performing dynamic LES of periodic hill flow including separation at a high Reynolds number Re = 37 000. For the case considered, the main result of our studies is that it is possible to design LES that has the desired properties. It requires physical consistency: a PDF-realizable and stress-realizable LES model, which requires the inclusion of the turbulent kinetic energy in the LES calculation. LES models that do not honor such physical consistency can become unstable. We do not find support for the previous assumption that long-term correlations of negative dynamic model parameters are responsible for instability. Instead, we concluded that instability is caused by the stable spatial organization of significant unphysical states, which are represented by wall-type gradient streaks of the standard deviation of the dynamic model parameter. The applicability of our realizability stabilization to other dynamic models (including the dynamic Smagorinsky model) is discussed.

  8. Computer simulations of disordering kinetics in irradiated intermetallic compounds

    International Nuclear Information System (INIS)

    Spaczer, M.; Caro, A.; Victoria, M.; Diaz de la Rubia, T.

    1994-01-01

    Molecular-dynamics computer simulations of collision cascades in intermetallic Cu 3 Au, Ni 3 Al, and NiAl have been performed to study the nature of the disordering processes in the collision cascade. The choice of these systems was suggested by the quite accurate description of the thermodynamic properties obtained using embedded-atom-type potentials. Since melting occurs in the core of the cascades, interesting effects appear as a result of the superposition of the loss (and subsequent recovery) of the crystalline order and the evolution of the chemical order, both processes being developed on different time scales. In our previous simulations on Ni 3 Al and Cu 3 Au [T. Diaz de la Rubia, A. Caro, and M. Spaczer, Phys. Rev. B 47, 11 483 (1993)] we found a significant difference between the time evolution of the chemical short-range order (SRO) and the crystalline order in the cascade core for both alloys, namely the complete loss of the crystalline structure but only partial chemical disordering. Recent computer simulations in NiAl show the same phenomena. To understand these features we study the liquid phase of these three alloys and present simulation results concerning the dynamical melting of small samples, examining the atomic mobility, the relaxation time, and the saturation value of the chemical short-range order. An analytic model for the time evolution of the SRO is given

  9. Computing Optimal Stochastic Portfolio Execution Strategies: A Parametric Approach Using Simulations

    Science.gov (United States)

    Moazeni, Somayeh; Coleman, Thomas F.; Li, Yuying

    2010-09-01

    Computing optimal stochastic portfolio execution strategies under appropriate risk consideration presents great computational challenge. We investigate a parametric approach for computing optimal stochastic strategies using Monte Carlo simulations. This approach allows reduction in computational complexity by computing coefficients for a parametric representation of a stochastic dynamic strategy based on static optimization. Using this technique, constraints can be similarly handled using appropriate penalty functions. We illustrate the proposed approach to minimize the expected execution cost and Conditional Value-at-Risk (CVaR).

  10. Computational fluid dynamics simulation of an industrial P. chrysogenum fermentation with a coupled 9-pool metabolic model : Towards rational scale-down and design optimization

    NARCIS (Netherlands)

    Haringa, C.; Tang, W.; Wang, G.; Deshmukh, A.T.; van Winden, Wouter A.; Chu, Ju; van Gulik, W.M.; Heijnen, J.J.; Mudde, R.F.; Noorman, H.J.

    2018-01-01

    We assess the effect of substrate heterogeneity on the metabolic response of P. chrysogenum in industrial bioreactors via the coupling of a 9-pool metabolic model with Euler-Lagrange CFD simulations. In this work, we outline how this coupled hydrodynamic-metabolic modeling can be utilized in 5

  11. Integrating atomistic molecular dynamics simulations, experiments and network analysis to study protein dynamics: strength in unity

    Directory of Open Access Journals (Sweden)

    Elena ePapaleo

    2015-05-01

    Full Text Available In the last years, we have been observing remarkable improvements in the field of protein dynamics. Indeed, we can now study protein dynamics in atomistic details over several timescales with a rich portfolio of experimental and computational techniques. On one side, this provides us with the possibility to validate simulation methods and physical models against a broad range of experimental observables. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. What is needed now is a better understanding of the link between the dynamic properties that we observe and the functional properties of these important cellular machines. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome their own limitations. Moreover, now that we have the means to study protein dynamics in great details, we need new tools to understand the information embedded in the protein ensembles and in their dynamic signature. With this aim in mind, we should enrich the current tools for analysis of biomolecular simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations.

  12. Dynamics of Laboratory Simulated Microbursts

    Science.gov (United States)

    Alahyari, Abbas Alexander

    1995-01-01

    A downburst (or microburst) is an intense, localized downdraft of cold air which reaches the Earth and spreads radially outward after it impinges on the ground. Downdrafts are typically induced by rapid evaporation of moisture or melting of hail. The divergent outflow created by a microburst produces strong winds in opposite directions. The sudden changes in the speed and direction of both horizontal and vertical winds within a microburst can create hazardous conditions for aircraft within 1000 ft of the ground, particularly during takeoff and landing. The objective of this investigation was to obtain detailed measurements within a laboratory -simulated version of this flow. The flow was modeled experimentally by releasing a small volume of heavier fluid into a less dense ambient surrounding. The heavier fluid impinged on a horizontal plate which represented the ground. Indices of refraction of the light and heavy fluid were matched to yield clear photographic images. Particle image velocimetry (PIV) was used to obtain detailed maps of the instantaneous velocity fields within horizontal and vertical cross sections through the flow. Laser-induced fluorescence (LIF) was used to determine the local concentration of heavy fluid within the downburst flow at different times. PIV measurements showed that the leading edge of the falling fluid rolled up into a vortex ring which then impacted on the ground and expanded radially outward. After touchdown, the largest horizontal velocities occurred beneath the vortex ring but also extended over some distance upstream of the vortex core. PIV results showed small vertical velocity gradients in the region below the core of the vortex ring. The effects of parameters such as initial release height and release volume shape were investigated. Using appropriate length and time scales, the measured velocities were scaled to and compared with previously studied atmospheric microbursts. The experimental data generally agree well with

  13. SOLVEX: a computer program for simulation of solvent extraction processes

    International Nuclear Information System (INIS)

    Scotten, W.C.

    1975-09-01

    SOLVEX is a FORTRAN IV computer program that simulates the dynamic behavior of solvent extraction processes conducted in mixer-settlers and centrifugal contactors. Two options permit terminating dynamic phases by time or by achieving steady state, and a third option permits artificial rapid close to steady state. Thus the program is well suited to multiple phases of dynamic problems and multiple input of steady state problems. Changes from the previous problem are the only inputs required for each succeeding problem. Distribution data can be supplied by two-variable third-power polynomial equations or by three-variable tables in any one of 16 different combinations involving phase concentrations or distribution coefficients (ratio of phase concentrations) or their logarithms

  14. Computational Fluid Dynamic (CFD) Analysis of a Generic Missile With Grid Fins

    National Research Council Canada - National Science Library

    DeSpirito, James

    2000-01-01

    This report presents the results of a study demonstrating an approach for using viscous computational fluid dynamic simulations to calculate the flow field and aerodynamic coefficients for a missile with grid fin...

  15. Visualizing Energy on Target: Molecular Dynamics Simulations

    Science.gov (United States)

    2017-12-01

    ARL-TR-8234 ● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics Simulations by DeCarlos E...return it to the originator. ARL-TR-8234● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics...REPORT TYPE Technical Report 3. DATES COVERED (From - To) 1 October 2015–30 September 2016 4. TITLE AND SUBTITLE Visualizing Energy on Target

  16. Cyclotron beam dynamic simulations in MATLAB

    International Nuclear Information System (INIS)

    Karamysheva, G.A.; Karamyshev, O.V.; Lepkina, O.E.

    2008-01-01

    MATLAB is useful for beam dynamic simulations in cyclotrons. Programming in an easy-to-use environment permits creation of models in a short space of time. Advanced graphical tools of MATLAB give good visualization features to created models. The beam dynamic modeling results with an example of two different cyclotron designs are presented. Programming with MATLAB opens wide possibilities of the development of the complex program, able to perform complete block of calculations for the design of the accelerators

  17. Development of HTGR plant dynamics simulation code

    International Nuclear Information System (INIS)

    Ohashi, Kazutaka; Tazawa, Yujiro; Mitake, Susumu; Suzuki, Katsuo.

    1987-01-01

    Plant dynamics simulation analysis plays an important role in the design work of nuclear power plant especially in the plant safety analysis, control system analysis, and transient condition analysis. The authors have developed the plant dynamics simulation code named VESPER, which is applicable to the design work of High Temperature Engineering Test Reactor, and have been improving the code corresponding to the design changes made in the subsequent design works. This paper describes the outline of VESPER code and shows its sample calculation results selected from the recent design work. (author)

  18. Dynamic Simulations of Advanced Fuel Cycles

    International Nuclear Information System (INIS)

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

    2011-01-01

    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 U.S. 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.

  19. Dynamic simulation of a steam generator by neural networks

    International Nuclear Information System (INIS)

    Masini, R.; Padovani, E.; Ricotti, M.E.; Zio, E.

    1999-01-01

    Numerical simulation by computers of the dynamic evolution of complex systems and components is a fundamental phase of any modern engineering design activity. This is of particular importance for risk-based design projects which require that the system behavior be analyzed under several and often extreme conditions. The traditional methods of simulation typically entail long, iterative, processes which lead to large simulation times, often exceeding the transients real time. Artificial neural networks (ANNs) may be exploited in this context, their advantages residing mainly in the speed of computation, in the capability of generalizing from few examples, in the robustness to noisy and partially incomplete data and in the capability of performing empirical input-output mapping without complete knowledge of the underlying physics. In this paper we present a novel approach to dynamic simulation by ANNs based on a superposition scheme in which a set of networks are individually trained, each one to respond to a different input forcing function. The dynamic simulation of a steam generator is considered as an example to show the potentialities of this tool and to point out the difficulties and crucial issues which typically arise when attempting to establish an efficient neural network simulator. The structure of the networks system is such to feedback, at each time step, a portion of the past evolution of the transient and this allows a good reproduction of also non-linear dynamic behaviors. A nice characteristic of the approach is that the modularization of the training reduces substantially its burden and gives this neural simulation tool a nice feature of transportability. (orig.)

  20. New Computer Simulations of Macular Neural Functioning

    Science.gov (United States)

    Ross, Muriel D.; Doshay, D.; Linton, S.; Parnas, B.; Montgomery, K.; Chimento, T.

    1994-01-01

    We use high performance graphics workstations and supercomputers to study the functional significance of the three-dimensional (3-D) organization of gravity sensors. These sensors have a prototypic architecture foreshadowing more complex systems. Scaled-down simulations run on a Silicon Graphics workstation and scaled-up, 3-D versions run on a Cray Y-MP supercomputer. A semi-automated method of reconstruction of neural tissue from serial sections studied in a transmission electron microscope has been developed to eliminate tedious conventional photography. The reconstructions use a mesh as a step in generating a neural surface for visualization. Two meshes are required to model calyx surfaces. The meshes are connected and the resulting prisms represent the cytoplasm and the bounding membranes. A finite volume analysis method is employed to simulate voltage changes along the calyx in response to synapse activation on the calyx or on calyceal processes. The finite volume method insures that charge is conserved at the calyx-process junction. These and other models indicate that efferent processes act as voltage followers, and that the morphology of some afferent processes affects their functioning. In a final application, morphological information is symbolically represented in three dimensions in a computer. The possible functioning of the connectivities is tested using mathematical interpretations of physiological parameters taken from the literature. Symbolic, 3-D simulations are in progress to probe the functional significance of the connectivities. This research is expected to advance computer-based studies of macular functioning and of synaptic plasticity.