MOLECULAR SIMULATION OF THE VAPOR-LIQUID EQUILIBRIUM OF N2-NC5 MIXTURE BY MONTE CARLO SIMULATIONS

Directory of Open Access Journals (Sweden)

Florianne Castillo-Borja

2013-12-01

Full Text Available ABSTRACT This study used Monte Carlo simulations in the Gibbs ensemble to describe the liquid-vapor phase equilibrium of nitrogen-n-pentane system for three isotherms. The study analyzed a wide range of pressures ranging up to 25 MPa. The system was modeled using the intermolecular potential Galassi-Tildesley for nitrogen and SKS for n-pentane. Results were compared against experimental data. Far from the critical point region, analyzed models reproduce favorably shape of the curve of phase equilibrium and in the vicinity of the critical point, results tend to move away from the experimental behavior. Critical points were determined (pressure, density and composition for the three isotherms using an extrapolation method based on scaling laws, with satisfactory results. Calculated coexistence curves are adequate even if the models analyzed do not contain optimized binary interaction parameters .

Phase equilibrium engineering

CERN Document Server

Brignole, Esteban Alberto

2013-01-01

Traditionally, the teaching of phase equilibria emphasizes the relationships between the thermodynamic variables of each phase in equilibrium rather than its engineering applications. This book changes the focus from the use of thermodynamics relationships to compute phase equilibria to the design and control of the phase conditions that a process needs. Phase Equilibrium Engineering presents a systematic study and application of phase equilibrium tools to the development of chemical processes. The thermodynamic modeling of mixtures for process development, synthesis, simulation, design and

Construction and simulation of a novel continuous traffic flow model

International Nuclear Information System (INIS)

Hwang, Yao-Hsin; Yu, Jui-Ling

2017-01-01

In this paper, we aim to propose a novel mathematical model for traffic flow and apply a newly developed characteristic particle method to solve the associate governing equations. As compared with the existing non-equilibrium higher-order traffic flow models, the present one is put forward to satisfy the following three conditions: 1.Preserve the equilibrium state in the smooth region. 2.Yield an anisotropic propagation of traffic flow information. 3.Expressed with a conservation law form for traffic momentum. These conditions will ensure a more practical simulation in traffic flow physics: The current traffic will not be influenced by the condition in the behind and result in unambiguous condition across a traffic shock. Through analyses of characteristics, stability condition and steady-state solution adherent to the equation system, it is shown that the proposed model actually conform to these conditions. Furthermore, this model can be cast into its characteristic form which, incorporated with the Rankine-Hugoniot relation, is appropriate to be simulated by the characteristic particle method to obtain accurate computational results. - Highlights: • The traffic model expressed with the momentum conservation law. • Traffic flow information propagate anisotropically and preserve the equilibrium state in the smooth region. • Computational particles of two families are invented to mimic forward-running and backward-running characteristics. • Formation of shocks will be naturally detected by the intersection of computational particles of same family. • A newly developed characteristic particle method is used to simulate traffic flow model equations.

Particle-in-cell simulations of multi-MeV pulsed X-ray induced air plasmas at low pressures

International Nuclear Information System (INIS)

Ribière, M.; D'Almeida, T.; Gaufridy de Dortan, F. de; Maulois, M.; Delbos, C.; Garrigues, A.; Cessenat, O.; Azaïs, B.

2016-01-01

A full kinetic modelling of the charge particles dynamics generated upon the irradiation of an air-filled cavity by a multi-MeV pulsed x-ray is performed. From the calculated radiative source generated by the ASTERIX generator, we calculated the electromagnetic fields generated by x-ray induced air plasmas in a metallic cavity at different pressures. Simulations are carried out based on a Particle-In-Cell interpolation method which uses 3D Maxwell-Vlasov calculations of the constitutive charged species densities of air plasmas at different pressures at equilibrium. The resulting electromagnetic fields within the cavity are calculated for different electron densities up to 4 × 10"1"0" cm"−"3. For each air pressure, we show electronic plasma waves formation followed by Landau damping. As electron density increases, the calculations exhibit space-charged neutralization and return current formation.

Totally asymmetric exclusion processes with particles of arbitrary size

CERN Document Server

Lakatos, G

2003-01-01

The steady-state currents and densities of a one-dimensional totally asymmetric exclusion process (TASEP) with particles that occlude an integer number (d) of lattice sites are computed using various mean-field approximations and Monte Carlo simulations. TASEPs featuring particles of arbitrary size are relevant for modelling systems such as mRNA translation, vesicle locomotion along microtubules and protein sliding along DNA. We conjecture that the nonequilibrium steady-state properties separate into low-density, high-density, and maximal current phases similar to those of the standard (d = 1) TASEP. A simple mean-field approximation for steady-state particle currents and densities is found to be inaccurate. However, we find local equilibrium particle distributions derived from a discrete Tonks gas partition function yield apparently exact currents within the maximal current phase. For the boundary-limited phases, the equilibrium Tonks gas distribution cannot be used to predict currents, phase boundaries, or ...

Theory of chemical equilibrium in a lattice

International Nuclear Information System (INIS)

Dietrich, K.; Dufour, M.; Balazs, N.L.

1989-01-01

The chemical equilibrium is studied for the reaction A+B↔C, assuming that, initially, the particles B form a lattice and the particles A are statistically distributed on interstices. A mass action law is derived which defines the numbers n A , n B , n C of particles A, B, C in the chemical equilibrium assuming the initial distribution to be known. It predicts a considerably larger number n C of fused particles C compared to the mass action law for the gaseous phase. The result holds for an ordinary as well as for a nuclear lattice. Its possible relevance for the production of proton-rich isotopes in the universe is discussed. (orig.)

Simulation of deterministic energy-balance particle agglomeration in turbulent liquid-solid flows

Science.gov (United States)

Njobuenwu, Derrick O.; Fairweather, Michael

2017-08-01

An efficient technique to simulate turbulent particle-laden flow at high mass loadings within the four-way coupled simulation regime is presented. The technique implements large-eddy simulation, discrete particle simulation, a deterministic treatment of inter-particle collisions, and an energy-balanced particle agglomeration model. The algorithm to detect inter-particle collisions is such that the computational costs scale linearly with the number of particles present in the computational domain. On detection of a collision, particle agglomeration is tested based on the pre-collision kinetic energy, restitution coefficient, and van der Waals' interactions. The performance of the technique developed is tested by performing parametric studies on the influence of the restitution coefficient (en = 0.2, 0.4, 0.6, and 0.8), particle size (dp = 60, 120, 200, and 316 μm), Reynolds number (Reτ = 150, 300, and 590), and particle concentration (αp = 5.0 × 10-4, 1.0 × 10-3, and 5.0 × 10-3) on particle-particle interaction events (collision and agglomeration). The results demonstrate that the collision frequency shows a linear dependency on the restitution coefficient, while the agglomeration rate shows an inverse dependence. Collisions among smaller particles are more frequent and efficient in forming agglomerates than those of coarser particles. The particle-particle interaction events show a strong dependency on the shear Reynolds number Reτ, while increasing the particle concentration effectively enhances particle collision and agglomeration whilst having only a minor influence on the agglomeration rate. Overall, the sensitivity of the particle-particle interaction events to the selected simulation parameters is found to influence the population and distribution of the primary particles and agglomerates formed.

Simulating Biomass Fast Pyrolysis at the Single Particle Scale

Energy Technology Data Exchange (ETDEWEB)

Ciesielski, Peter [National Renewable Energy Laboratory (NREL); Wiggins, Gavin [ORNL; Daw, C Stuart [ORNL; Jakes, Joseph E. [U.S. Forest Service, Forest Products Laboratory, Madison, Wisconsin, USA

2017-07-01

Simulating fast pyrolysis at the scale of single particles allows for the investigation of the impacts of feedstock-specific parameters such as particle size, shape, and species of origin. For this reason particle-scale modeling has emerged as an important tool for understanding how variations in feedstock properties affect the outcomes of pyrolysis processes. The origins of feedstock properties are largely dictated by the composition and hierarchical structure of biomass, from the microstructural porosity to the external morphology of milled particles. These properties may be accounted for in simulations of fast pyrolysis by several different computational approaches depending on the level of structural and chemical complexity included in the model. The predictive utility of particle-scale simulations of fast pyrolysis can still be enhanced substantially by advancements in several areas. Most notably, considerable progress would be facilitated by the development of pyrolysis kinetic schemes that are decoupled from transport phenomena, predict product evolution from whole-biomass with increased chemical speciation, and are still tractable with present-day computational resources.

Multiscale Simulations Using Particles

DEFF Research Database (Denmark)

Walther, Jens Honore

vortex methods for problems in continuum fluid dynamics, dissipative particle dynamics for flow at the meso scale, and atomistic molecular dynamics simulations of nanofluidic systems. We employ multiscale techniques to breach the atomistic and continuum scales to study fundamental problems in fluid...... dynamics. Recent work on the thermophoretic motion of water nanodroplets confined inside carbon nanotubes, and multiscale techniques for polar liquids will be discussed in detail at the symposium....

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

Science.gov (United States)

Wu, Xiongwu; Brooks, Bernard R.

2015-01-01

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

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

Directory of Open Access Journals (Sweden)

Xiongwu Wu

2015-10-01

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

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

Science.gov (United States)

Wu, Xiongwu; Brooks, Bernard R

2015-10-01

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

Theory and simulation of epitaxial rotation. Light particles adsorbed on graphite

DEFF Research Database (Denmark)

Vives, E.; Lindgård, P.-A.

1993-01-01

We present a theory and Monte Carlo simulations of adsorbed particles on a corrugated substrate. We have focused on the case of rare gases and light molecules, H-2 and D2, adsorbed on graphite. The competition between the particle-particle and particle-substrate interactions gives rise to frustra...... found a modulated 4 x 4 structure. Energy, structure-factor intensities, peak positions, and epitaxial rotation angles as a function of temperature and coverage have been determined from the simulations. Good agreement with theory and experimental data is found.......We present a theory and Monte Carlo simulations of adsorbed particles on a corrugated substrate. We have focused on the case of rare gases and light molecules, H-2 and D2, adsorbed on graphite. The competition between the particle-particle and particle-substrate interactions gives rise...... between the commensurate and incommensurate phase for the adsorbed systems. From our simulations and our theory, we are, able to understand the gamma phase of D2 as an ordered phase stabilized by disorder. It can be described as a 2q-modulated structure. In agreement with the experiments, we have also...

Nonideal plasmas as non-equilibrium media

International Nuclear Information System (INIS)

Morozov, I V; Norman, G E; Valuev, A A; Valuev, I A

2003-01-01

Various aspects of the collective behaviour of non-equilibrium nonideal plasmas are studied. The relaxation of kinetic energy to the equilibrium state is simulated by the molecular dynamics (MD) method for two-component non-degenerate strongly non-equilibrium plasmas. The initial non-exponential stage, its duration and the subsequent exponential stage of the relaxation process are studied for a wide range of ion charge, nonideality parameter and ion mass. A simulation model of the nonideal plasma excited by an electron beam is proposed. An approach is developed to calculate the dynamic structure factor in non-stationary conditions. Instability increment is obtained from MD simulations

Open boundaries for particle beams within fit-simulations

International Nuclear Information System (INIS)

Balk, M.C.; Schuhmann, R.; Weiland, T.

2006-01-01

A method is proposed to simulate open boundary conditions for charged particle beams with v< c in time domain or frequency domain within the Finite Integration Technique (FIT). Inside the calculation domain the moving charged particles are represented by a line current. Further, the simulated field components at the boundary of the calculation domain have to be modified for an undisturbed transmission of the space-charge field. This can be realised by a 'scattered field' formulation. The method is verified by several calculations

Optimal Dispatching of Active Distribution Networks Based on Load Equilibrium

Directory of Open Access Journals (Sweden)

Xiao Han

2017-12-01

Full Text Available This paper focuses on the optimal intraday scheduling of a distribution system that includes renewable energy (RE generation, energy storage systems (ESSs, and thermostatically controlled loads (TCLs. This system also provides time-of-use pricing to customers. Unlike previous studies, this study attempts to examine how to optimize the allocation of electric energy and to improve the equilibrium of the load curve. Accordingly, we propose a concept of load equilibrium entropy to quantify the overall equilibrium of the load curve and reflect the allocation optimization of electric energy. Based on this entropy, we built a novel multi-objective optimal dispatching model to minimize the operational cost and maximize the load curve equilibrium. To aggregate TCLs into the optimization objective, we introduced the concept of a virtual power plant (VPP and proposed a calculation method for VPP operating characteristics based on the equivalent thermal parameter model and the state-queue control method. The Particle Swarm Optimization algorithm was employed to solve the optimization problems. The simulation results illustrated that the proposed dispatching model can achieve cost reductions of system operations, peak load curtailment, and efficiency improvements, and also verified that the load equilibrium entropy can be used as a novel index of load characteristics.

Direct Numerical Simulations of Particle-Laden Turbulent Channel Flow

Science.gov (United States)

Jebakumar, Anand Samuel; Premnath, Kannan; Abraham, John

2017-11-01

In a recent experimental study, Lau and Nathan (2014) reported that the distribution of particles in a turbulent pipe flow is strongly influenced by the Stokes number (St). At St lower than 1, particles migrate toward the wall and at St greater than 10 they tend to migrate toward the axis. It was suggested that this preferential migration of particles is due to two forces, the Saffman lift force and the turbophoretic force. Saffman lift force represents a force acting on the particle as a result of a velocity gradient across the particle when it leads or lags the fluid flow. Turbophoretic force is induced by turbulence which tends to move the particle in the direction of decreasing turbulent kinetic energy. In this study, the Lattice Boltzmann Method (LBM) is employed to simulate a particle-laden turbulent channel flow through Direct Numerical Simulations (DNS). We find that the preferential migration is a function of particle size in addition to the St. We explain the effect of the particle size and St on the Saffman lift force and turbophoresis and present how this affects particle concentration at different conditions.

Resolved-particle simulation by the Physalis method: Enhancements and new capabilities

Energy Technology Data Exchange (ETDEWEB)

Sierakowski, Adam J., E-mail: sierakowski@jhu.edu [Department of Mechanical Engineering, Johns Hopkins University, 3400 North Charles Street, Baltimore, MD 21218 (United States); Prosperetti, Andrea [Department of Mechanical Engineering, Johns Hopkins University, 3400 North Charles Street, Baltimore, MD 21218 (United States); Faculty of Science and Technology and J.M. Burgers Centre for Fluid Dynamics, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)

2016-03-15

We present enhancements and new capabilities of the Physalis method for simulating disperse multiphase flows using particle-resolved simulation. The current work enhances the previous method by incorporating a new type of pressure-Poisson solver that couples with a new Physalis particle pressure boundary condition scheme and a new particle interior treatment to significantly improve overall numerical efficiency. Further, we implement a more efficient method of calculating the Physalis scalar products and incorporate short-range particle interaction models. We provide validation and benchmarking for the Physalis method against experiments of a sedimenting particle and of normal wall collisions. We conclude with an illustrative simulation of 2048 particles sedimenting in a duct. In the appendix, we present a complete and self-consistent description of the analytical development and numerical methods.

Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics

Energy Technology Data Exchange (ETDEWEB)

Alekseeva, Uliana, E-mail: Alekseeva@itc.rwth-aachen.de [Jülich Supercomputing Centre (JSC), Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); German Research School for Simulation Sciences (GRS), Forschungszentrum Jülich, D-52425 Jülich (Germany); Winkler, Roland G., E-mail: r.winkler@fz-juelich.de [Theoretical Soft Matter and Biophysics, Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); Sutmann, Godehard, E-mail: g.sutmann@fz-juelich.de [Jülich Supercomputing Centre (JSC), Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); ICAMS, Ruhr-University Bochum, D-44801 Bochum (Germany)

2016-06-01

A new adaptive resolution technique for particle-based multi-level simulations of fluids is presented. In the approach, the representation of fluid and solvent particles is changed on the fly between an atomistic and a coarse-grained description. The present approach is based on a hybrid coupling of the multiparticle collision dynamics (MPC) method and molecular dynamics (MD), thereby coupling stochastic and deterministic particle-based methods. Hydrodynamics is examined by calculating velocity and current correlation functions for various mixed and coupled systems. We demonstrate that hydrodynamic properties of the mixed fluid are conserved by a suitable coupling of the two particle methods, and that the simulation results agree well with theoretical expectations.

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.

Microscopic Simulation of Particle Detectors

CERN Document Server

Schindler, Heinrich

Detailed computer simulations are indispensable tools for the development and optimization of modern particle detectors. The interaction of particles with the sensitive medium, giving rise to ionization or excitation of atoms, is stochastic by its nature. The transport of the resulting photons and charge carriers, which eventually generate the observed signal, is also subject to statistical fluctuations. Together with the readout electronics, these processes - which are ultimately governed by the atomic cross-sections for the respective interactions - pose a fundamental limit to the achievable detector performance. Conventional methods for calculating electron drift lines based on macroscopic transport coefficients used to provide an adequate description for traditional gas-based particle detectors such as wire chambers. However, they are not suitable for small-scale devices such as micropattern gas detectors, which have significantly gained importance in recent years. In this thesis, a novel approach, bas...

Data simulation for the Associated Particle Imaging system

International Nuclear Information System (INIS)

Tunnell, L.N.

1994-01-01

A data simulation procedure for the Associated Particle Imaging (API) system has been developed by postprocessing output from the Monte Carlo Neutron Photon (MCNP) code. This paper compares the simulated results to our experimental data

Granular dynamics, contact mechanics and particle system simulations a DEM study

CERN Document Server

Thornton, Colin

2015-01-01

This book is devoted to the Discrete Element Method (DEM) technique, a discontinuum modelling approach that takes into account the fact that granular materials are composed of discrete particles which interact with each other at the microscale level. This numerical simulation technique can be used both for dispersed systems in which the particle-particle interactions are collisional and compact systems of particles with multiple enduring contacts. The book provides an extensive and detailed explanation of the theoretical background of DEM. Contact mechanics theories for elastic, elastic-plastic, adhesive elastic and adhesive elastic-plastic particle-particle interactions are presented. Other contact force models are also discussed, including corrections to some of these models as described in the literature, and important areas of further research are identified. A key issue in DEM simulations is whether or not a code can reliably simulate the simplest of systems, namely the single particle oblique impact wit...

Local equilibrium

Energy Technology Data Exchange (ETDEWEB)

Anon.

1984-12-15

From 3-6 September the First International Workshop on Local Equilibrium in Strong Interaction Physics took place in Bad-Honnef at the Physics Centre of the German Physical Society. A number of talks covered the experimental and theoretical investigation of the 'hotspots' effect, both in high energy particle physics and in intermediate energy nuclear physics.

The effects of particle recycling on the divertor plasma: A particle-in-cell with Monte Carlo collision simulation

Science.gov (United States)

Chang, Mingyu; Sang, Chaofeng; Sun, Zhenyue; Hu, Wanpeng; Wang, Dezhen

2018-05-01

A Particle-In-Cell (PIC) with Monte Carlo Collision (MCC) model is applied to study the effects of particle recycling on divertor plasma in the present work. The simulation domain is the scrape-off layer of the tokamak in one-dimension along the magnetic field line. At the divertor plate, the reflected deuterium atoms (D) and thermally released deuterium molecules (D2) are considered. The collisions between the plasma particles (e and D+) and recycled neutral particles (D and D2) are described by the MCC method. It is found that the recycled neutral particles have a great impact on divertor plasma. The effects of different collisions on the plasma are simulated and discussed. Moreover, the impacts of target materials on the plasma are simulated by comparing the divertor with Carbon (C) and Tungsten (W) targets. The simulation results show that the energy and momentum losses of the C target are larger than those of the W target in the divertor region even without considering the impurity particles, whereas the W target has a more remarkable influence on the core plasma.

SCIDAC Center for simulation of wave particle interactions CompX participation

Energy Technology Data Exchange (ETDEWEB)

Harvey, R.W. [CompX, Del Mar, CA (United States)

2017-11-14

Harnessing the energy that is released in fusion reactions would provide a safe and abundant source of power to meet the growing energy needs of the world population. The next step toward the development of fusion as a practical energy source is the construction of ITER, a device capable of producing and controlling the high performance plasma required for self-sustaining fusion reactions, or “burning” plasma. The input power required to drive the ITER plasma into the burning regime will be supplied primarily with a combination of external power from radio frequency waves in the ion cyclotron range of frequencies and energetic ions from neutral beam injection sources, in addition to internally generated Ohmic heating from the induced plasma current that also serves to create the magnetic equilibrium for the discharge. The ITER project is a large multi-billion dollar international project in which the US participates. The success of the ITER project depends critically on the ability to create and maintain burning plasma conditions, it is absolutely necessary to have physics-based models that can accurately simulate the RF processes that affect the dynamical evolution of the ITER discharge. The Center for Simulation of WavePlasma Interactions (CSWPI), also known as RF-SciDAC, is a multi-institutional collaboration that has conducted ongoing research aimed at developing: (1) Coupled core-to-edge simulations that will lead to an increased understanding of parasitic losses of the applied RF power in the boundary plasma between the RF antenna and the core plasma; (2) Development of models for core interactions of RF waves with energetic electrons and ions (including fusion alpha particles and fast neutral beam ions) that include a more accurate representation of the particle dynamics in the combined equilibrium and wave fields; and (3) Development of improved algorithms that will take advantage of massively parallel computing platforms at the petascale level and

Open boundaries for particle beams within fit-simulations

Energy Technology Data Exchange (ETDEWEB)

Balk, M.C. [Technische Universitaet Darmstadt, Institut fuer Theorie Elektromagnetischer Felder, Schlossgartenstr. 8, 64289 Darmstadt (Germany)]. E-mail: balk@temf.tu-darmstadt.de; Schuhmann, R. [Technische Universitaet Darmstadt, Institut fuer Theorie Elektromagnetischer Felder, Schlossgartenstr. 8, 64289 Darmstadt (Germany); Weiland, T. [Technische Universitaet Darmstadt, Institut fuer Theorie Elektromagnetischer Felder, Schlossgartenstr. 8, 64289 Darmstadt (Germany)

2006-03-01

A method is proposed to simulate open boundary conditions for charged particle beams with vparticles are represented by a line current. Further, the simulated field components at the boundary of the calculation domain have to be modified for an undisturbed transmission of the space-charge field. This can be realised by a 'scattered field' formulation. The method is verified by several calculations.

Numerical simulation of air hypersonic flows with equilibrium chemical reactions

Science.gov (United States)

Emelyanov, Vladislav; Karpenko, Anton; Volkov, Konstantin

2018-05-01

The finite volume method is applied to solve unsteady three-dimensional compressible Navier-Stokes equations on unstructured meshes. High-temperature gas effects altering the aerodynamics of vehicles are taken into account. Possibilities of the use of graphics processor units (GPUs) for the simulation of hypersonic flows are demonstrated. Solutions of some test cases on GPUs are reported, and a comparison between computational results of equilibrium chemically reacting and perfect air flowfields is performed. Speedup of solution on GPUs with respect to the solution on central processor units (CPUs) is compared. The results obtained provide promising perspective for designing a GPU-based software framework for practical applications.

Equilibrium Strategies in a Fiscal-Monetary Game : a Simulation Analysis

Directory of Open Access Journals (Sweden)

Irena Woroniecka-Leciejewicz

2015-01-01

Full Text Available The results from a simulation analysis of the policy-mix have been presented, carried out in a fiscal-monetary game, in which fiscal and monetary authorities make decisions from the point of view of realizing their own respective economic objectives. In order to represent the interrelations between, on the one hand, the instruments of fiscal policy and of monetary policy, and, on the other hand - the economic effects resulting from their application, a modified logistic function was used. The method adopted enables consideration of the specificity of the effects of these instruments on the business cycle, consisting in the limited effectiveness of applying any extremely restrictive or expansive policy, and the respective impact on the economy. The simulation study was meant to show the influence exerted both by the parameters of the function and the priorities of the fiscal and monetary authorities on the Nash equilibrium state, corresponding to the choice of a particular combination of budgetary and monetary policies. (original abstract

Effective equilibrium states in mixtures of active particles driven by colored noise

Science.gov (United States)

Wittmann, René; Brader, J. M.; Sharma, A.; Marconi, U. Marini Bettolo

2018-01-01

We consider the steady-state behavior of pairs of active particles having different persistence times and diffusivities. To this purpose we employ the active Ornstein-Uhlenbeck model, where the particles are driven by colored noises with exponential correlation functions whose intensities and correlation times vary from species to species. By extending Fox's theory to many components, we derive by functional calculus an approximate Fokker-Planck equation for the configurational distribution function of the system. After illustrating the predicted distribution in the solvable case of two particles interacting via a harmonic potential, we consider systems of particles repelling through inverse power-law potentials. We compare the analytic predictions to computer simulations for such soft-repulsive interactions in one dimension and show that at linear order in the persistence times the theory is satisfactory. This work provides the toolbox to qualitatively describe many-body phenomena, such as demixing and depletion, by means of effective pair potentials.

I. Dissociation free energies of drug-receptor systems via non-equilibrium alchemical simulations: a theoretical framework.

Science.gov (United States)

Procacci, Piero

2016-06-01

In this contribution I critically revise the alchemical reversible approach in the context of the statistical mechanics theory of non-covalent bonding in drug-receptor systems. I show that most of the pitfalls and entanglements for the binding free energy evaluation in computer simulations are rooted in the equilibrium assumption that is implicit in the reversible method. These critical issues can be resolved by using a non-equilibrium variant of the alchemical method in molecular dynamics simulations, relying on the production of many independent trajectories with a continuous dynamical evolution of an externally driven alchemical coordinate, completing the decoupling of the ligand in a matter of a few tens of picoseconds rather than nanoseconds. The absolute binding free energy can be recovered from the annihilation work distributions by applying an unbiased unidirectional free energy estimate, on the assumption that any observed work distribution is given by a mixture of normal distributions, whose components are identical in either direction of the non-equilibrium process, with weights regulated by the Crooks theorem. I finally show that the inherent reliability and accuracy of the unidirectional estimate of the decoupling free energies, based on the production of a few hundreds of non-equilibrium independent sub-nanosecond unrestrained alchemical annihilation processes, is a direct consequence of the funnel-like shape of the free energy surface in molecular recognition. An application of the technique to a real drug-receptor system is presented in the companion paper.

Output power fluctuations due to different weights of macro particles used in particle-in-cell simulations of Cerenkov devices

International Nuclear Information System (INIS)

Bao, Rong; Li, Yongdong; Liu, Chunliang; Wang, Hongguang

2016-01-01

The output power fluctuations caused by weights of macro particles used in particle-in-cell (PIC) simulations of a backward wave oscillator and a travelling wave tube are statistically analyzed. It is found that the velocities of electrons passed a specific slow-wave structure form a specific electron velocity distribution. The electron velocity distribution obtained in PIC simulation with a relative small weight of macro particles is considered as an initial distribution. By analyzing this initial distribution with a statistical method, the estimations of the output power fluctuations caused by different weights of macro particles are obtained. The statistical method is verified by comparing the estimations with the simulation results. The fluctuations become stronger with increasing weight of macro particles, which can also be determined reversely from estimations of the output power fluctuations. With the weights of macro particles optimized by the statistical method, the output power fluctuations in PIC simulations are relatively small and acceptable.

Three-dimensional simulation of the motion of a single particle under a simulated turbulent velocity field

Science.gov (United States)

Moreno-Casas, P. A.; Bombardelli, F. A.

2015-12-01

A 3D Lagrangian particle tracking model is coupled to a 3D channel velocity field to simulate the saltation motion of a single sediment particle moving in saltation mode. The turbulent field is a high-resolution three dimensional velocity field that reproduces a by-pass transition to turbulence on a flat plate due to free-stream turbulence passing above de plate. In order to reduce computational costs, a decoupled approached is used, i.e., the turbulent flow is simulated independently from the tracking model, and then used to feed the 3D Lagrangian particle model. The simulations are carried using the point-particle approach. The particle tracking model contains three sub-models, namely, particle free-flight, a post-collision velocity and bed representation sub-models. The free-flight sub-model considers the action of the following forces: submerged weight, non-linear drag, lift, virtual mass, Magnus and Basset forces. The model also includes the effect of particle angular velocity. The post-collision velocities are obtained by applying conservation of angular and linear momentum. The complete model was validated with experimental results from literature within the sand range. Results for particle velocity time series and distribution of particle turbulent intensities are presented.

ORBXYZ: a 3D single-particle orbit code for following charged-particle trajectories in equilibrium magnetic fields

International Nuclear Information System (INIS)

Anderson, D.V.; Cohen, R.H.; Ferguson, J.R.; Johnston, B.M.; Sharp, C.B.; Willmann, P.A.

1981-01-01

The single particle orbit code, TIBRO, has been modified extensively to improve the interpolation methods used and to allow use of vector potential fields in the simulation of charged particle orbits on a 3D domain. A 3D cubic B-spline algorithm is used to generate spline coefficients used in the interpolation. Smooth and accurate field representations are obtained. When vector potential fields are used, the 3D cubic spline interpolation formula analytically generates the magnetic field used to push the particles. This field has del.BETA = 0 to computer roundoff. When magnetic induction is used the interpolation allows del.BETA does not equal 0, which can lead to significant nonphysical results. Presently the code assumes quadrupole symmetry, but this is not an essential feature of the code and could be easily removed for other applications. Many details pertaining to this code are given on microfiche accompanying this report

A Simple Model to Access Equilibrium Constants of Reactions Type A ⇋ B Using Monte Carlo Simulation.

Directory of Open Access Journals (Sweden)

R. R. Farias, L. A. M. Cardoso, N. M. Oliveira Neto

2011-01-01

Full Text Available A simple theoretical model to describe equilibrium properties of homogeneous re-versible chemical reactions is proposed and applied to an A ⇋ B type reaction. Forthis purpose the equilibrium properties are analyzed by usual Monte Carlo simula-tion. It is shown that the equilibrium constant (Ke for this kind of reaction exhibitsdistinct characteristics for Eba 1, where Eba is the ratio be-tween the reverse and forward activation energies. For Eba 1 and increase(decrease the temperature our results recover the principle of Le Chˆtelier applied ato temperature effects. The special and interesting case is obtained for Eba = 1 sinceKe = 1 for all range of temperature. Another important parameter in our analysisis θA , defined as temperature measured with relation the activation energy of theforward reaction. For fixed values of Eba and for θA ≫ 1 the equilibrium constantapproaches 1, showing that all transitions are equally likely, no matter the differencein the energy barriers. The data obtained in our simulations show the well knownrelationship between Ke , Eb , Ea and kB T . Finally we argue that this theoreticalmodel can be applied to a family of homogeneous chemical reactions characterizedby the same Eba and θA showing the broad application of this stochastic model tostudy chemical reactions. Some of these results will be discussed in terms of collisiontheory.

Molecular dynamics simulation of equilibrium configurations of plasmas containing multi-species dusts

International Nuclear Information System (INIS)

Liu, Yanhong; Chew, Lock Yue

2007-01-01

Equilibrium configurations of dusty plasmas with grains of different sizes, which interact through a screened Coulomb force field and confined by a two-dimensional quadratic potential, are studied using molecular dynamics simulation. The system configuration depends on the sizes, masses and charges of the grain species as well as the screening strength of the background plasma. The consideration of the grain size has established a different equilibrium configuration relative to that of point grains. In the new configurations, grains of different species separate into different shells, with the grains of larger mass and charge located away from the system center, forming a shell that surrounds the grains of smaller mass and charge at the system center. This configuration occurs beyond a critical grain radius, and its structure and size are determined by the competing effects between the inter-grain electrostatic repulsive force, the screening effect of the plasma and the mass-dependent confinement force of the quadratic potential

Relevance of equilibrium in multifragmentation

International Nuclear Information System (INIS)

Furuta, Takuya; Ono, Akira

2009-01-01

The relevance of equilibrium in a multifragmentation reaction of very central 40 Ca + 40 Ca collisions at 35 MeV/nucleon is investigated by using simulations of antisymmetrized molecular dynamics (AMD). Two types of ensembles are compared. One is the reaction ensemble of the states at each reaction time t in collision events simulated by AMD, and the other is the equilibrium ensemble prepared by solving the AMD equation of motion for a many-nucleon system confined in a container for a long time. The comparison of the ensembles is performed for the fragment charge distribution and the excitation energies. Our calculations show that there exists an equilibrium ensemble that well reproduces the reaction ensemble at each reaction time t for the investigated period 80≤t≤300 fm/c. However, there are some other observables that show discrepancies between the reaction and equilibrium ensembles. These may be interpreted as dynamical effects in the reaction. The usual static equilibrium at each instant is not realized since any equilibrium ensemble with the same volume as that of the reaction system cannot reproduce the fragment observables

Direct numerical simulation of fluid-particle heat transfer in fixed random arrays of non-spherical particles

NARCIS (Netherlands)

Tavassoli Estahbanati, H.; Peters, E.A.J.F.; Kuipers, J.A.M.

2015-01-01

Direct numerical simulations are conducted to characterize the fluid-particle heat transfer coefficient in fixed random arrays of non-spherical particles. The objective of this study is to examine the applicability of well-known heat transfer correlations, that are proposed for spherical particles,

Isochronous cyclotron closed equilibrium orbit calculation program description

International Nuclear Information System (INIS)

Kiyan, I.N.; Vorozhtsov, S.B.; Tarashkevich, R.

2003-01-01

The Equilibrium Orbit Research Program - EORP, written in C++ with the use of Visual C++ is described. The program is intended for the calculation of the particle rotation frequency and particle kinetic energy in the closed equilibrium orbits of an isochronous cyclotron, where the closed equilibrium orbits are described through the radius and particle momentum angle: r eo (θ) and φ p (θ). The program algorithm was developed on the basis of articles, lecture notes and original analytic calculations. The results of calculations by the EORP were checked and confirmed by using the results of calculations by the numerical methods. The discrepancies between the EORP results and the numerical method results for the calculations of the particle rotation frequency and particle kinetic energy are within the limits of ±1·10 -4 . The EORP results and the numerical method results for the calculations of r eo (θ) and φ p (θ) practically coincide. All this proves the accuracy of calculations by the EORP for the isochronous cyclotrons with the azimuthally varied fields. As is evident from the results of calculations, the program can be used for the calculations of both straight - sector and spiral-sector isochronous cyclotrons. (author)

Non-equilibrium synergistic effects in atmospheric pressure plasmas.

Science.gov (United States)

Guo, Heng; Zhang, Xiao-Ning; Chen, Jian; Li, He-Ping; Ostrikov, Kostya Ken

2018-03-19

Non-equilibrium is one of the important features of an atmospheric gas discharge plasma. It involves complicated physical-chemical processes and plays a key role in various actual plasma processing. In this report, a novel complete non-equilibrium model is developed to reveal the non-equilibrium synergistic effects for the atmospheric-pressure low-temperature plasmas (AP-LTPs). It combines a thermal-chemical non-equilibrium fluid model for the quasi-neutral plasma region and a simplified sheath model for the electrode sheath region. The free-burning argon arc is selected as a model system because both the electrical-thermal-chemical equilibrium and non-equilibrium regions are involved simultaneously in this arc plasma system. The modeling results indicate for the first time that it is the strong and synergistic interactions among the mass, momentum and energy transfer processes that determine the self-consistent non-equilibrium characteristics of the AP-LTPs. An energy transfer process related to the non-uniform spatial distributions of the electron-to-heavy-particle temperature ratio has also been discovered for the first time. It has a significant influence for self-consistently predicting the transition region between the "hot" and "cold" equilibrium regions of an AP-LTP system. The modeling results would provide an instructive guidance for predicting and possibly controlling the non-equilibrium particle-energy transportation process in various AP-LTPs in future.

Particle creation and non-equilibrium thermodynamical prescription of dark fluids for universe bounded by an event horizon

OpenAIRE

Saha, Subhajit; Biswas, Atreyee; Chakraborty, Subenoy

2015-01-01

In the present work, flat FRW model of the universe is considered to be an isolated open thermodynamical system where non-equilibrium prescription has been studied using the mechanism of particle creation. In the perspective of recent observational evidences, the matter distribution in the universe is assumed to be dominated by dark matter and dark energy. The dark matter is chosen as dust while for dark energy, the following choices are considered: (i) Perfect fluid with constant equation of...

To the theory of fluctuations in a non-equilibrium plasma with taking into account the particle collisional interaction

International Nuclear Information System (INIS)

Puchkov, V.A.

1998-01-01

A method for calculation of non-equilibrium fluctuations in a totally ionized stable plasma with taking into account the particle collisions is proposed. The spectrum of high-frequency fluctuations of the electric field is calculated by the developed method. The formula obtained for the spectrum takes into consideration both the Coulomb collisions and influence of collective effects on the collisions and is applicable for stable arbitrary distributions of electrons and ions

Noiseless Vlasov–Poisson simulations with linearly transformed particles

Energy Technology Data Exchange (ETDEWEB)

Campos Pinto, Martin, E-mail: campos@ann.jussieu.fr [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); CNRS, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005, Paris (France); UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005, Paris (France); Sonnendrücker, Eric, E-mail: sonnen@math.unistra.fr [IRMA, UMR 7501, Université de Strasbourg and CNRS, 7 rue René Descartes, F-67084 Strasbourg Cedex (France); Project-team CALVI, INRIA Nancy Grand Est, 7 rue René Descartes, F-67084 Strasbourg Cedex (France); Friedman, Alex, E-mail: af@llnl.gov [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Grote, David P., E-mail: grote1@llnl.gov [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Lund, Steve M., E-mail: smlund@llnl.gov [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States)

2014-10-15

We introduce a deterministic discrete-particle simulation approach, the Linearly-Transformed Particle-In-Cell (LTPIC) method, that employs linear deformations of the particles to reduce the noise traditionally associated with particle schemes. Formally, transforming the particles is justified by local first order expansions of the characteristic flow in phase space. In practice the method amounts of using deformation matrices within the particle shape functions; these matrices are updated via local evaluations of the forward numerical flow. Because it is necessary to periodically remap the particles on a regular grid to avoid excessively deforming their shapes, the method can be seen as a development of Denavit's Forward Semi-Lagrangian (FSL) scheme (Denavit, 1972 [8]). However, it has recently been established (Campos Pinto, 2012 [20]) that the underlying Linearly-Transformed Particle scheme converges for abstract transport problems, with no need to remap the particles; deforming the particles can thus be seen as a way to significantly lower the remapping frequency needed in the FSL schemes, and hence the associated numerical diffusion. To couple the method with electrostatic field solvers, two specific charge deposition schemes are examined, and their performance compared with that of the standard deposition method. Finally, numerical 1d1v simulations involving benchmark test cases and halo formation in an initially mismatched thermal sheet beam demonstrate some advantages of our LTPIC scheme over the classical PIC and FSL methods. Benchmarked test cases also indicate that, for numerical choices involving similar computational effort, the LTPIC method is capable of accuracy comparable to or exceeding that of state-of-the-art, high-resolution Vlasov schemes.

Non-equilibrium processes in ash-laden volcanic plumes: new insights from 3D multiphase flow simulations

Science.gov (United States)

Esposti Ongaro, Tomaso; Cerminara, Matteo

2016-10-01

In the framework of the IAVCEI (International Association of Volcanology and Chemistry of the Earth Interior) initiative on volcanic plume models intercomparison, we discuss three-dimensional numerical simulations performed with the multiphase flow model PDAC (Pyroclastic Dispersal Analysis Code). The model describes the dynamics of volcanic and atmospheric gases (in absence of wind) and two pyroclastic phases by adopting a non-equilibrium Eulerian-Eulerian formulation. Accordingly, gas and particulate phases are treated as interpenetrating fluids, interacting with each other through momentum (drag) and heat exchange. Numerical results describe the time-wise and spatial evolution of weak (mass eruption rate: 1.5 × 106 kg/s) and strong (mass eruption rate: 1.5 × 109 kg/s) plumes. The two tested cases display a remarkably different phenomenology, associated with the different roles of atmospheric stratification, compressibility and mechanism of buoyancy reversal, reflecting in a different structure of the plume, of the turbulent eddies and of the atmospheric circulation. This also brings about different rates of turbulent mixing and atmospheric air entrainment. The adopted multiphase flow model allows to quantify temperature and velocity differences between the gas and particles, including settling, preferential concentration by turbulence and thermal non-equilibrium, as a function of their Stokes number, i.e., the ratio between their kinetic equilibrium time and the characteristic large-eddy turnover time of the turbulent plume. As a result, the spatial and temporal distribution of coarse ash in the atmosphere significantly differs from that of the fine ash, leading to a modification of the plume shape. Finally, three-dimensional numerical results have been averaged in time and across horizontal slices in order to obtain a one-dimensional picture of the plume in a stationary regime. For the weak plume, the results are consistent with one-dimensional models, at

Non-Equilibrium Properties from Equilibrium Free Energy Calculations

Science.gov (United States)

Pohorille, Andrew; Wilson, Michael A.

2012-01-01

Calculating free energy in computer simulations is of central importance in statistical mechanics of condensed media and its applications to chemistry and biology not only because it is the most comprehensive and informative quantity that characterizes the eqUilibrium state, but also because it often provides an efficient route to access dynamic and kinetic properties of a system. Most of applications of equilibrium free energy calculations to non-equilibrium processes rely on a description in which a molecule or an ion diffuses in the potential of mean force. In general case this description is a simplification, but it might be satisfactorily accurate in many instances of practical interest. This hypothesis has been tested in the example of the electrodiffusion equation . Conductance of model ion channels has been calculated directly through counting the number of ion crossing events observed during long molecular dynamics simulations and has been compared with the conductance obtained from solving the generalized Nernst-Plank equation. It has been shown that under relatively modest conditions the agreement between these two approaches is excellent, thus demonstrating the assumptions underlying the diffusion equation are fulfilled. Under these conditions the electrodiffusion equation provides an efficient approach to calculating the full voltage-current dependence routinely measured in electrophysiological experiments.

A Level-set based framework for viscous simulation of particle-laden supersonic flows

Science.gov (United States)

Das, Pratik; Sen, Oishik; Jacobs, Gustaaf; Udaykumar, H. S.

2017-06-01

Particle-laden supersonic flows are important in natural and industrial processes, such as, volcanic eruptions, explosions, pneumatic conveyance of particle in material processing etc. Numerical study of such high-speed particle laden flows at the mesoscale calls for a numerical framework which allows simulation of supersonic flow around multiple moving solid objects. Only a few efforts have been made toward development of numerical frameworks for viscous simulation of particle-fluid interaction in supersonic flow regime. The current work presents a Cartesian grid based sharp-interface method for viscous simulations of interaction between supersonic flow with moving rigid particles. The no-slip boundary condition is imposed at the solid-fluid interfaces using a modified ghost fluid method (GFM). The current method is validated against the similarity solution of compressible boundary layer over flat-plate and benchmark numerical solution for steady supersonic flow over cylinder. Further validation is carried out against benchmark numerical results for shock induced lift-off of a cylinder in a shock tube. 3D simulation of steady supersonic flow over sphere is performed to compare the numerically obtained drag co-efficient with experimental results. A particle-resolved viscous simulation of shock interaction with a cloud of particles is performed to demonstrate that the current method is suitable for large-scale particle resolved simulations of particle-laden supersonic flows.

Planar-channeling spatial density under statistical equilibrium

International Nuclear Information System (INIS)

Ellison, J.A.; Picraux, S.T.

1978-01-01

The phase-space density for planar channeled particles has been derived for the continuum model under statistical equilibrium. This is used to obtain the particle spatial probability density as a function of incident angle. The spatial density is shown to depend on only two parameters, a normalized incident angle and a normalized planar spacing. This normalization is used to obtain, by numerical calculation, a set of universal curves for the spatial density and also for the channeled-particle wavelength as a function of amplitude. Using these universal curves, the statistical-equilibrium spatial density and the channeled-particle wavelength can be easily obtained for any case for which the continuum model can be applied. Also, a new one-parameter analytic approximation to the spatial density is developed. This parabolic approximation is shown to give excellent agreement with the exact calculations

SIMULATION OF TRANSLATIONAL - ROTATIONAL MOTION OF WOOD PARTICLES DURING THE PROCESS OF PARTICLE ORIENTATION

Directory of Open Access Journals (Sweden)

Sergey PLOTNIKOV

2014-09-01

Full Text Available The simulation from the motion of flat particle revealed that the fall depends on the height of the drop, the thickness and density of the particles and does not depend on its length and width. The drop in air is about 20% longer than in vacuum. During orientation from angular particles the velocity of rotating particles with a length of 150mm is reduced by 18%, for particles with a length of 75mm by 12%. This reduction increases linearly with decreasing density of particles. A velocity field acting on the particle in the fall and rotation was presented. The results of the study prove the possibility to reduce the scatter of the particles during the mat's formation, that in turns can increase the board’s bending strength.

Monte Carlo Molecular Simulation with Isobaric-Isothermal and Gibbs-NPT Ensembles

KAUST Repository

Du, Shouhong

2012-01-01

This thesis presents Monte Carlo methods for simulations of phase behaviors of Lennard-Jones fluids. The isobaric-isothermal (NPT) ensemble and Gibbs-NPT ensemble are introduced in detail. NPT ensemble is employed to determine the phase diagram of pure component. The reduced simulation results are verified by comparison with the equation of state by by Johnson et al. and results with L-J parameters of methane agree considerably with the experiment measurements. We adopt the blocking method for variance estimation and error analysis of the simulation results. The relationship between variance and number of Monte Carlo cycles, error propagation and Random Number Generator performance are also investigated. We review the Gibbs-NPT ensemble employed for phase equilibrium of binary mixture. The phase equilibrium is achieved by performing three types of trial move: particle displacement, volume rearrangement and particle transfer. The simulation models and the simulation details are introduced. The simulation results of phase coexistence for methane and ethane are reported with comparison of the experimental data. Good agreement is found for a wide range of pressures. The contribution of this thesis work lies in the study of the error analysis with respect to the Monte Carlo cycles and number of particles in some interesting aspects.

Monte Carlo Molecular Simulation with Isobaric-Isothermal and Gibbs-NPT Ensembles

KAUST Repository

Du, Shouhong

2012-05-01

This thesis presents Monte Carlo methods for simulations of phase behaviors of Lennard-Jones fluids. The isobaric-isothermal (NPT) ensemble and Gibbs-NPT ensemble are introduced in detail. NPT ensemble is employed to determine the phase diagram of pure component. The reduced simulation results are verified by comparison with the equation of state by by Johnson et al. and results with L-J parameters of methane agree considerably with the experiment measurements. We adopt the blocking method for variance estimation and error analysis of the simulation results. The relationship between variance and number of Monte Carlo cycles, error propagation and Random Number Generator performance are also investigated. We review the Gibbs-NPT ensemble employed for phase equilibrium of binary mixture. The phase equilibrium is achieved by performing three types of trial move: particle displacement, volume rearrangement and particle transfer. The simulation models and the simulation details are introduced. The simulation results of phase coexistence for methane and ethane are reported with comparison of the experimental data. Good agreement is found for a wide range of pressures. The contribution of this thesis work lies in the study of the error analysis with respect to the Monte Carlo cycles and number of particles in some interesting aspects.

Auxiliary plasma heating and fueling models for use in particle simulation codes

International Nuclear Information System (INIS)

Procassini, R.J.; Cohen, B.I.

1989-01-01

Computational models of a radiofrequency (RF) heating system and neutral-beam injector are presented. These physics packages, when incorporated into a particle simulation code allow one to simulate the auxiliary heating and fueling of fusion plasmas. The RF-heating package is based upon a quasilinear diffusion equation which describes the slow evolution of the heated particle distribution. The neutral-beam injector package models the charge exchange and impact ionization processes which transfer energy and particles from the beam to the background plasma. Particle simulations of an RF-heated and a neutral-beam-heated simple-mirror plasma are presented. 8 refs., 5 figs

Loading relativistic Maxwell distributions in particle simulations

Energy Technology Data Exchange (ETDEWEB)

Zenitani, Seiji, E-mail: seiji.zenitani@nao.ac.jp [National Astronomical Observatory of Japan, 2-21-1 Osawa, Mitaka, Tokyo 181-8588 (Japan)

2015-04-15

Numerical algorithms to load relativistic Maxwell distributions in particle-in-cell (PIC) and Monte-Carlo simulations are presented. For stationary relativistic Maxwellian, the inverse transform method and the Sobol algorithm are reviewed. To boost particles to obtain relativistic shifted-Maxwellian, two rejection methods are proposed in a physically transparent manner. Their acceptance efficiencies are ≈50% for generic cases and 100% for symmetric distributions. They can be combined with arbitrary base algorithms.

Loading relativistic Maxwell distributions in particle simulations

International Nuclear Information System (INIS)

Zenitani, Seiji

2015-01-01

Numerical algorithms to load relativistic Maxwell distributions in particle-in-cell (PIC) and Monte-Carlo simulations are presented. For stationary relativistic Maxwellian, the inverse transform method and the Sobol algorithm are reviewed. To boost particles to obtain relativistic shifted-Maxwellian, two rejection methods are proposed in a physically transparent manner. Their acceptance efficiencies are ≈50% for generic cases and 100% for symmetric distributions. They can be combined with arbitrary base algorithms

Particle simulation of intense electron cyclotron heating and beat-wave current drive

International Nuclear Information System (INIS)

Cohen, B.I.

1987-01-01

High-power free-electron lasers make new methods possible for heating plasmas and driving current in toroidal plasmas with electromagnetic waves. We have undertaken particle simulation studies with one and two dimensional, relativistic particle simulation codes of intense pulsed electron cyclotron heating and beat-wave current drive. The particle simulation methods here are conventional: the algorithms are time-centered, second-order-accurate, explicit, leap-frog difference schemes. The use of conventional methods restricts the range of space and time scales to be relatively compact in the problems addressed. Nevertheless, experimentally relevant simulations have been performed. 10 refs., 2 figs

A splitting integration scheme for the SPH simulation of concentrated particle suspensions

Science.gov (United States)

Bian, Xin; Ellero, Marco

2014-01-01

Simulating nearly contacting solid particles in suspension is a challenging task due to the diverging behavior of short-range lubrication forces, which pose a serious time-step limitation for explicit integration schemes. This general difficulty limits severely the total duration of simulations of concentrated suspensions. Inspired by the ideas developed in [S. Litvinov, M. Ellero, X.Y. Hu, N.A. Adams, J. Comput. Phys. 229 (2010) 5457-5464] for the simulation of highly dissipative fluids, we propose in this work a splitting integration scheme for the direct simulation of solid particles suspended in a Newtonian liquid. The scheme separates the contributions of different forces acting on the solid particles. In particular, intermediate- and long-range multi-body hydrodynamic forces, which are computed from the discretization of the Navier-Stokes equations using the smoothed particle hydrodynamics (SPH) method, are taken into account using an explicit integration; for short-range lubrication forces, velocities of pairwise interacting solid particles are updated implicitly by sweeping over all the neighboring pairs iteratively, until convergence in the solution is obtained. By using the splitting integration, simulations can be run stably and efficiently up to very large solid particle concentrations. Moreover, the proposed scheme is not limited to the SPH method presented here, but can be easily applied to other simulation techniques employed for particulate suspensions.

Non-equilibrium modelling of distillation

NARCIS (Netherlands)

Wesselingh, JA; Darton, R

1997-01-01

There are nasty conceptual problems in the classical way of describing distillation columns via equilibrium stages, and efficiencies or HETP's. We can nowadays avoid these problems by simulating the behaviour of a complete column in one go using a non-equilibrium model. Such a model has phase

Simulating immersed particle collisions: the Devil's in the details

Science.gov (United States)

Biegert, Edward; Vowinckel, Bernhard; Meiburg, Eckart

2015-11-01

Simulating densely-packed particle-laden flows with any degree of confidence requires accurate modeling of particle-particle collisions. To this end, we investigate a few collision models from the fluids and granular flow communities using sphere-wall collisions, which have been studied by a number of experimental groups. These collisions involve enough complexities--gravity, particle-wall lubrication forces, particle-wall contact stresses, particle-wake interactions--to challenge any collision model. Evaluating the successes and shortcomings of the collision models, we seek improvements in order to obtain more consistent results. We will highlight several implementation details that are crucial for obtaining accurate results.

A COMPARISON OF PEBBLE MIXING AND DEPLETION ALGORITHMS USED IN PEBBLE-BED REACTOR EQUILIBRIUM CYCLE SIMULATION

International Nuclear Information System (INIS)

Gougar, Hans D.; Reitsma, Frederik; Joubert, Wessel

2009-01-01

Recirculating pebble-bed reactors are distinguished from all other reactor types by the downward movement through and reinsertion of fuel into the core during operation. Core simulators must account for this movement and mixing in order to capture the physics of the equilibrium cycle core. VSOP and PEBBED are two codes used to perform such simulations, but they do so using different methods. In this study, a simplified pebble-bed core with a specified flux profile and cross sections is used as the model for conducting analyses of two types of burnup schemes. The differences between the codes are described and related to the differences observed in the nuclide densities in pebbles discharged from the core. Differences in the methods for computing fission product buildup and average number densities lead to significant differences in the computed core power and eigenvalue. These test models provide a key component of an overall equilibrium cycle benchmark involving neutron transport, cross section generation, and fuel circulation.

Dynamic Simulation of Random Packing of Polydispersive Fine Particles

Science.gov (United States)

Ferraz, Carlos Handrey Araujo; Marques, Samuel Apolinário

2018-02-01

In this paper, we perform molecular dynamic (MD) simulations to study the two-dimensional packing process of both monosized and random size particles with radii ranging from 1.0 to 7.0 μm. The initial positions as well as the radii of five thousand fine particles were defined inside a rectangular box by using a random number generator. Both the translational and rotational movements of each particle were considered in the simulations. In order to deal with interacting fine particles, we take into account both the contact forces and the long-range dispersive forces. We account for normal and static/sliding tangential friction forces between particles and between particle and wall by means of a linear model approach, while the long-range dispersive forces are computed by using a Lennard-Jones-like potential. The packing processes were studied assuming different long-range interaction strengths. We carry out statistical calculations of the different quantities studied such as packing density, mean coordination number, kinetic energy, and radial distribution function as the system evolves over time. We find that the long-range dispersive forces can strongly influence the packing process dynamics as they might form large particle clusters, depending on the intensity of the long-range interaction strength.

Transition from thermal to turbulent equilibrium with a resulting electromagnetic spectrum

Energy Technology Data Exchange (ETDEWEB)

Ziebell, L. F., E-mail: luiz.ziebell@ufrgs.br [Instituto de Física, UFRGS, Porto Alegre, RS (Brazil); Yoon, P. H. [Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742 (United States); School of Space Research, Kyung Hee University, Yongin, Gyeonggi 446-701 (Korea, Republic of); Gaelzer, R. [Instituto de Física, UFRGS, Porto Alegre, RS (Brazil); Instituto de Física e Matemática, UFPel, Pelotas, RS (Brazil); Pavan, J. [Instituto de Física e Matemática, UFPel, Pelotas, RS (Brazil)

2014-01-15

A recent paper [Ziebell et al., Phys. Plasmas 21, 010701 (2014)] discusses a new type of radiation emission process for plasmas in a state of quasi-equilibrium between the particles and enhanced Langmuir turbulence. Such a system may be an example of the so-called “turbulent quasi-equilibrium.” In the present paper, it is shown on the basis of electromagnetic weak turbulence theory that an initial thermal equilibrium state (i.e., only electrostatic fluctuations and Maxwellian particle distributions) transitions toward the turbulent quasi-equilibrium state with enhanced electromagnetic radiation spectrum, thus demonstrating that the turbulent quasi-equilibrium discussed in the above paper correctly describes the weakly turbulent plasma dynamically interacting with electromagnetic fluctuations, while maintaining a dynamical steady-state in the average sense.

Two-way coupling of magnetohydrodynamic simulations with embedded particle-in-cell simulations

Science.gov (United States)

Makwana, K. D.; Keppens, R.; Lapenta, G.

2017-12-01

We describe a method for coupling an embedded domain in a magnetohydrodynamic (MHD) simulation with a particle-in-cell (PIC) method. In this two-way coupling we follow the work of Daldorff et al. (2014) [19] in which the PIC domain receives its initial and boundary conditions from MHD variables (MHD to PIC coupling) while the MHD simulation is updated based on the PIC variables (PIC to MHD coupling). This method can be useful for simulating large plasma systems, where kinetic effects captured by particle-in-cell simulations are localized but affect global dynamics. We describe the numerical implementation of this coupling, its time-stepping algorithm, and its parallelization strategy, emphasizing the novel aspects of it. We test the stability and energy/momentum conservation of this method by simulating a steady-state plasma. We test the dynamics of this coupling by propagating plasma waves through the embedded PIC domain. Coupling with MHD shows satisfactory results for the fast magnetosonic wave, but significant distortion for the circularly polarized Alfvén wave. Coupling with Hall-MHD shows excellent coupling for the whistler wave. We also apply this methodology to simulate a Geospace Environmental Modeling (GEM) challenge type of reconnection with the diffusion region simulated by PIC coupled to larger scales with MHD and Hall-MHD. In both these cases we see the expected signatures of kinetic reconnection in the PIC domain, implying that this method can be used for reconnection studies.

Brownian quasi-particles in statistical physics

International Nuclear Information System (INIS)

Tellez-Arenas, A.; Fronteau, J.; Combis, P.

1979-01-01

The idea of a Brownian quasi-particle and the associated differentiable flow (with nonselfadjoint forces) are used here in the context of a stochastic description of the approach towards statistical equilibrium. We show that this quasi-particle flow acquires, at equilibrium, the principal properties of a conservative Hamiltonian flow. Thus the model of Brownian quasi-particles permits us to establish a link between the stochastic description and the Gibbs description of statistical equilibrium

Impact of detector simulation in particle physics collider experiments

Science.gov (United States)

Daniel Elvira, V.

2017-06-01

Through the last three decades, accurate simulation of the interactions of particles with matter and modeling of detector geometries has proven to be of critical importance to the success of the international high-energy physics (HEP) experimental programs. For example, the detailed detector modeling and accurate physics of the Geant4-based simulation software of the CMS and ATLAS particle physics experiments at the European Center of Nuclear Research (CERN) Large Hadron Collider (LHC) was a determinant factor for these collaborations to deliver physics results of outstanding quality faster than any hadron collider experiment ever before. This review article highlights the impact of detector simulation on particle physics collider experiments. It presents numerous examples of the use of simulation, from detector design and optimization, through software and computing development and testing, to cases where the use of simulation samples made a difference in the precision of the physics results and publication turnaround, from data-taking to submission. It also presents estimates of the cost and economic impact of simulation in the CMS experiment. Future experiments will collect orders of magnitude more data with increasingly complex detectors, taxing heavily the performance of simulation and reconstruction software. Consequently, exploring solutions to speed up simulation and reconstruction software to satisfy the growing demand of computing resources in a time of flat budgets is a matter that deserves immediate attention. The article ends with a short discussion on the potential solutions that are being considered, based on leveraging core count growth in multicore machines, using new generation coprocessors, and re-engineering HEP code for concurrency and parallel computing.

A Simulational approach to teaching statistical mechanics and kinetic theory

International Nuclear Information System (INIS)

Karabulut, H.

2005-01-01

A computer simulation demonstrating how Maxwell-Boltzmann distribution is reached in gases from a nonequilibrium distribution is presented. The algorithm can be generalized to the cases of gas particles (atoms or molecules) with internal degrees of freedom such as electronic excitations and vibrational-rotational energy levels. Another generalization of the algorithm is the case of mixture of two different gases. By choosing the collision cross sections properly one can create quasi equilibrium distributions. For example by choosing same atom cross sections large and different atom cross sections very small one can create mixture of two gases with different temperatures where two gases slowly interact and come to equilibrium in a long time. Similarly, for the case one kind of atom with internal degrees of freedom one can create situations that internal degrees of freedom come to the equilibrium much later than translational degrees of freedom. In all these cases the equilibrium distribution that the algorithm gives is the same as expected from the statistical mechanics. The algorithm can also be extended to cover the case of chemical equilibrium where species A and B react to form AB molecules. The laws of chemical equilibrium can be observed from this simulation. The chemical equilibrium simulation can also help to teach the elusive concept of chemical potential

Direct numerical simulation of 3D particle motion in an evaporating liquid film

International Nuclear Information System (INIS)

Hwang, Ho Chan; Son, Gi Hun

2016-01-01

A direct numerical simulation method is developed for 3D particle motion in liquid film evaporation. The liquid-gas and fluid-solid interfaces are tracked by a sharp-interface Level-set (LS) method, which includes the effects of evaporation, contact line and solid particles. The LS method is validated through simulation of the interaction between two particles falling in a single-phase fluid. The LS based DNS method is applied to computation of the particle motion in liquid film evaporation to investigate the particle-interface and particle-particle interactions

Ef: Software for Nonrelativistic Beam Simulation by Particle-in-Cell Algorithm

Science.gov (United States)

Boytsov, A. Yu.; Bulychev, A. A.

2018-04-01

Understanding of particle dynamics is crucial in construction of electron guns, ion sources and other types of nonrelativistic beam devices. Apart from external guiding and focusing systems, a prominent role in evolution of such low-energy beams is played by particle-particle interaction. Numerical simulations taking into account these effects are typically accomplished by a well-known particle-in-cell method. In practice, for convenient work a simulation program should not only implement this method, but also support parallelization, provide integration with CAD systems and allow access to details of the simulation algorithm. To address the formulated requirements, development of a new open source code - Ef - has been started. It's current features and main functionality are presented. Comparison with several analytical models demonstrates good agreement between the numerical results and the theory. Further development plans are discussed.

Ef: Software for Nonrelativistic Beam Simulation by Particle-in-Cell Algorithm

Directory of Open Access Journals (Sweden)

Boytsov A. Yu.

2018-01-01

Full Text Available Understanding of particle dynamics is crucial in construction of electron guns, ion sources and other types of nonrelativistic beam devices. Apart from external guiding and focusing systems, a prominent role in evolution of such low-energy beams is played by particle-particle interaction. Numerical simulations taking into account these effects are typically accomplished by a well-known particle-in-cell method. In practice, for convenient work a simulation program should not only implement this method, but also support parallelization, provide integration with CAD systems and allow access to details of the simulation algorithm. To address the formulated requirements, development of a new open source code - Ef - has been started. It's current features and main functionality are presented. Comparison with several analytical models demonstrates good agreement between the numerical results and the theory. Further development plans are discussed.

Parallel-vector algorithms for particle simulations on shared-memory multiprocessors

International Nuclear Information System (INIS)

Nishiura, Daisuke; Sakaguchi, Hide

2011-01-01

Over the last few decades, the computational demands of massive particle-based simulations for both scientific and industrial purposes have been continuously increasing. Hence, considerable efforts are being made to develop parallel computing techniques on various platforms. In such simulations, particles freely move within a given space, and so on a distributed-memory system, load balancing, i.e., assigning an equal number of particles to each processor, is not guaranteed. However, shared-memory systems achieve better load balancing for particle models, but suffer from the intrinsic drawback of memory access competition, particularly during (1) paring of contact candidates from among neighboring particles and (2) force summation for each particle. Here, novel algorithms are proposed to overcome these two problems. For the first problem, the key is a pre-conditioning process during which particle labels are sorted by a cell label in the domain to which the particles belong. Then, a list of contact candidates is constructed by pairing the sorted particle labels. For the latter problem, a table comprising the list indexes of the contact candidate pairs is created and used to sum the contact forces acting on each particle for all contacts according to Newton's third law. With just these methods, memory access competition is avoided without additional redundant procedures. The parallel efficiency and compatibility of these two algorithms were evaluated in discrete element method (DEM) simulations on four types of shared-memory parallel computers: a multicore multiprocessor computer, scalar supercomputer, vector supercomputer, and graphics processing unit. The computational efficiency of a DEM code was found to be drastically improved with our algorithms on all but the scalar supercomputer. Thus, the developed parallel algorithms are useful on shared-memory parallel computers with sufficient memory bandwidth.

Solar energetic particles: observational studies and magnetohydrodynamic simulation

International Nuclear Information System (INIS)

Masson, S.

2010-10-01

Solar activity manifests itself through highly dynamical events, such as flares and coronal mass ejections, which result in energy release by magnetic reconnection. This thesis focuses on two manifestations of this energy release: solar energetic particles and dynamics of magnetic reconnection. The first part of my work consists in the detailed temporal analysis of several electromagnetic signatures, produced by energetic particles in the solar atmosphere, with respect to the energetic particle flux at Earth. Using multi-instrument observations, I highlighted that particles can be accelerated by the flare to relativistic energies during a specific episode of acceleration in the impulsive phase. This showed that particles traveled a longer path length than the theoretical length generally assumed. Using in-situ measurements of magnetic field and plasma, I identified the interplanetary magnetic field for 10 particle events, and performing a velocity dispersion analysis I obtained the interplanetary length traveled by particles. I showed that the magnetic structure of the interplanetary medium play a crucial role in the association of the particle flux at Earth and the acceleration signatures of particles at the Sun. The second part of my work focuses on the dynamics of magnetic reconnection. Observationally, the best evidence for magnetic reconnection is the appearance of brightnesses at the solar surface. Performing the first data-driven 3 dimensional magneto-hydrodynamic (MHD) simulation of an observed event, I discovered that the evolution of brightnesses can be explained by the succession of two different reconnection regimes, induced by a new topological association where null-point separatrix lines are embedded in quasi-separatrix layers. This new topological association induces a change of field line connectivity, but also a continuous reconnection process, leading to an apparent slipping motion of reconnected field lines. From a MHD simulation I showed that

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.

RadSim: a program to simulate individual particle interactions for educational purposes

International Nuclear Information System (INIS)

Verhaegen, Frank; Palefsky, Steven; DeBlois, Francois

2006-01-01

A program was developed, RadSim, which can be used to simulate certain individual interactions of photons, electrons, positrons and alpha particles with a single atom for educational purposes. The program can be run in two modes: manual and simulated. In the manual mode, an individual particle undergoing a specified interaction with a target atom can be simulated, which essentially comes down to a graphical evaluation of kinematic equations. In the simulated mode, a preset number of identical particles are allowed to undergo a specified interaction type with a target atom. The exit channel of the interaction is sampled from probability distributions using Monte Carlo methods. The incoming and outgoing particles are visualized and the frequency distribution of the kinematic variables of the exit channel is displayed graphically. It has to be emphasized that RadSim was mainly developed for educational purposes. (note)

The simulation of condensation removal of a heavy metal from exhaust gases onto sorbent particles

International Nuclear Information System (INIS)

Rodriguez, A.; Hall, M.J.

2003-01-01

A numerical model BAEROSOL for solving the general dynamic equation (GDE) of aerosols is presented. The goal was to model the capture of volatilized metals by sorbents under incinerator-like conditions. The model is based on algorithms presented by Jacobson and Turco [Aerosol Science and Technology 22 (1995) 73]. A hybrid size bin was used to model growth and formation of particles from the continuum phase and the coagulation of existing particles. Condensation and evaporation growth were calculated in a moving size bin approach, where coagulation and nucleation was modeled in the fixed size bin model of the hybrid grid. To account for the thermodynamic equilibrium in the gas phase, a thermodynamic equilibrium code CET89 was implemented. The particle size distribution (PSD) calculated with the model was then compared to analytical solutions provided for growth, coagulation and both combined. Finally, experimental findings by Rodriguez and Hall [Waste Management 21 (2001) 589-607] were compared to the PSD predicted by the developed model and the applicability of the model under incineration conditions is discussed

Implicit particle simulation of electromagnetic plasma phenomena

International Nuclear Information System (INIS)

Kamimura, T.; Montalvo, E.; Barnes, D.C.; Leboeuf, J.N.; Tajima, T.

1986-11-01

A direct method for the implicit particle simulation of electromagnetic phenomena in magnetized, multi-dimensional plasmas is developed. The method is second-order accurate for ωΔt < 1, with ω a characteristic frequency and time step Δt. Direct time integration of the implicit equations with simplified space differencing allows the consistent inclusion of finite particle size. Decentered time differencing of the Lorentz force permits the efficient simulation of strongly magnetized plasmas. A Fourier-space iterative technique for solving the implicit field corrector equation, based on the separation of plasma responses perpendicular and parallel to the magnetic field and longitudinal and transverse to the wavevector, is described. Wave propagation properties in a uniform plasma are in excellent agreement with theoretical expectations. Applications to collisionless tearing and coalescence instabilities further demonstrate the usefulness of the algorithm. (author)

Computing bulk and shear viscosities from simulations of fluids with dissipative and stochastic interactions

Energy Technology Data Exchange (ETDEWEB)

Jung, Gerhard, E-mail: jungge@uni-mainz.de; Schmid, Friederike, E-mail: friederike.schmid@uni-mainz.de [Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudingerweg 9, D-55099 Mainz (Germany)

2016-05-28

Exact values for bulk and shear viscosity are important to characterize a fluid, and they are a necessary input for a continuum description. Here we present two novel methods to compute bulk viscosities by non-equilibrium molecular dynamics simulations of steady-state systems with periodic boundary conditions — one based on frequent particle displacements and one based on the application of external bulk forces with an inhomogeneous force profile. In equilibrium simulations, viscosities can be determined from the stress tensor fluctuations via Green-Kubo relations; however, the correct incorporation of random and dissipative forces is not obvious. We discuss different expressions proposed in the literature and test them at the example of a dissipative particle dynamics fluid.

Verification of Gyrokinetic Particle of Turbulent Simulation of Device Size Scaling Transport

Institute of Scientific and Technical Information of China (English)

LIN Zhihong; S. ETHIER; T. S. HAHM; W. M. TANG

2012-01-01

Verification and historical perspective are presented on the gyrokinetic particle simulations that discovered the device size scaling of turbulent transport and indentified the geometry model as the source of the long-standing disagreement between gyrokinetic particle and continuum simulations.

Simulation of Particle Fluxes at the DESY-II Test Beam Facility

International Nuclear Information System (INIS)

Schuetz, Anne

2015-05-01

In the course of this Master's thesis ''Simulation of Particle Fluxes at the DESY-II Test Beam Facility'' the test beam generation for the DESY test beam line was studied in detail and simulated with the simulation software SLIC. SLIC uses the Geant4 toolkit for realistic Monte Carlo simulations of particles passing through detector material.After discussing the physics processes relevant for the test beam generation and the principles of the beam generation itself, the software used is introduced together with a description of the functionality of the Geant4 Monte Carlo simulation. The simulation of the test beam line follows the sequence of the test beam generation. Therefore, it starts with the simulation of the beam bunch of the synchrotron accelerator DESY-II, and proceeds step by step with the single test beam line components. An additional benefit of this thesis is the provision of particle flux and trajectory maps, which make fluxes directly visible by following the particle tracks through the simulated beam line. These maps allow us to see each of the test beam line components, because flux rates and directions change rapidly at these points. They will also guide the decision for placements of future test beam line components and measurement equipment.In the end, the beam energy and its spread, and the beam rate of the final test beam in the test beam area were studied in the simulation, so that the results can be compared to the measured beam parameters. The test beam simulation of this Master's thesis will serve as a key input for future test beam line improvements.

The effects of particle size distribution and induced unpinning during grain growth

International Nuclear Information System (INIS)

Thompson, G.S.; Rickman, J.M.; Harmer, M.P.; Holm, E.A.

1996-01-01

The effect of a second-phase particle size distribution on grain boundary pinning was studied using a Monte Carlo simulation technique. Simulations were run using a constant number density of both whisker and rhombohedral particles, and the effect of size distribution was studied by varying the standard deviation of the distribution around a constant mean particle size. The results of present simulations indicate that, in accordance with the stereological assumption of the topological pinning model, changes in distribution width had no effect on the pinned grain size. The effect of induced unpinning of particles on microstructure was also studied. In contrast to predictions of the topological pinning model, a power law dependence of pinned grain size on particle size was observed at T=0.0. Based on this, a systematic deviation to the stereological predictions of the topological pinning model is observed. The results of simulations at higher temperatures indicate an increasing power law dependence of pinned grain size on particle size, with the slopes of the power law dependencies fitting an Arrhenius relation. The effect of induced unpinning of particles was also studied in order to obtain a correlation between particle/boundary concentration and equilibrium grain size. The results of simulations containing a constant number density of monosized rhombohedral particles suggest a strong power law correlation between the two parameters. copyright 1996 Materials Research Society

Removal of arsenic from simulated groundwater using GAC-Ca in batch reactor: kinetics and equilibrium studies

Energy Technology Data Exchange (ETDEWEB)

Mondal, Prasenjit; Mohanty, Bikash; Majumder, Chandrajit Balo [Department of Chemical Engineering, Indian Institute of Technology Roorkee, Roorkee, Uttrakhand (India)

2012-05-15

This paper deals with kinetics and equilibrium studies on the adsorption of arsenic species from simulated groundwater containing arsenic (As(III)/As(V), 1:1), Fe, and Mn in concentrations of 0.188, 2.8, and 0.6 mg/L, respectively, by Ca{sup 2+} impregnated granular activated charcoal (GAC-Ca). Effects of agitation period and initial arsenic concentration on the removal of arsenic species have also been described. Although, most of the arsenic species are adsorbed within 10 h of agitation, equilibrium reaches after {proportional_to}24 h. Amongst various kinetic models investigated, the pseudo second order model is more adequate to explain the adsorption kinetics and film diffusion is found to be the rate controlling step for the adsorption of arsenic species on GAC-Ca. Freundlich isotherm is adequate to explain the adsorption equilibrium. However, empirical polynomial isotherm gives more accurate prediction on equilibrium specific uptakes of arsenic species. Maximum specific uptake (q{sub max}) for the adsorption of As(T) as obtained from Langmuir isotherm is 135 {mu}g/g. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Equilibrium and stability of off-axis periodically focused particle beams

International Nuclear Information System (INIS)

Moraes, J.S.; Pakter, R.; Rizzato, F.B.

2004-01-01

A general equation for the centroid motion of free, continuous, intense beams propagating off axis in solenoidal periodic focusing fields is derived. The centroid equation is found to be independent of the specific beam distribution and may exhibit unstable solutions. A new Vlasov equilibrium for off-axis beam propagation is also obtained. The properties of the equilibrium and the relevance of centroid motion to beam confinement are discussed

Equilibrium and off-equilibrium trap-size scaling in one-dimensional ultracold bosonic gases

International Nuclear Information System (INIS)

Campostrini, Massimo; Vicari, Ettore

2010-01-01

We study some aspects of equilibrium and off-equilibrium quantum dynamics of dilute bosonic gases in the presence of a trapping potential. We consider systems with a fixed number of particles and study their scaling behavior with increasing the trap size. We focus on one-dimensional bosonic systems, such as gases described by the Lieb-Liniger model and its Tonks-Girardeau limit of impenetrable bosons, and gases constrained in optical lattices as described by the Bose-Hubbard model. We study their quantum (zero-temperature) behavior at equilibrium and off equilibrium during the unitary time evolution arising from changes of the trapping potential, which may be instantaneous or described by a power-law time dependence, starting from the equilibrium ground state for an initial trap size. Renormalization-group scaling arguments and analytical and numerical calculations show that the trap-size dependence of the equilibrium and off-equilibrium dynamics can be cast in the form of a trap-size scaling in the low-density regime, characterized by universal power laws of the trap size, in dilute gases with repulsive contact interactions and lattice systems described by the Bose-Hubbard model. The scaling functions corresponding to several physically interesting observables are computed. Our results are of experimental relevance for systems of cold atomic gases trapped by tunable confining potentials.

Computer Models Simulate Fine Particle Dispersion

Science.gov (United States)

2010-01-01

Through a NASA Seed Fund partnership with DEM Solutions Inc., of Lebanon, New Hampshire, scientists at Kennedy Space Center refined existing software to study the electrostatic phenomena of granular and bulk materials as they apply to planetary surfaces. The software, EDEM, allows users to import particles and obtain accurate representations of their shapes for modeling purposes, such as simulating bulk solids behavior, and was enhanced to be able to more accurately model fine, abrasive, cohesive particles. These new EDEM capabilities can be applied in many industries unrelated to space exploration and have been adopted by several prominent U.S. companies, including John Deere, Pfizer, and Procter & Gamble.

Sheet beam model for intense space charge: Application to Debye screening and the distribution of particle oscillation frequencies in a thermal equilibrium beam

Directory of Open Access Journals (Sweden)

Steven M. Lund

2011-05-01

Full Text Available A one-dimensional Vlasov-Poisson model for sheet beams is reviewed and extended to provide a simple framework for analysis of space-charge effects. Centroid and rms envelope equations including image-charge effects are derived and reasonable parameter equivalences with commonly employed 2D transverse models of unbunched beams are established. This sheet-beam model is then applied to analyze several problems of fundamental interest. A sheet-beam thermal equilibrium distribution in a continuous focusing channel is constructed and shown to have analogous properties to two- and three-dimensional thermal equilibrium models in terms of the equilibrium structure and Debye screening properties. The simpler formulation for sheet beams is exploited to explicitly calculate the distribution of particle oscillation frequencies within a thermal equilibrium beam. It is shown that as space-charge intensity increases, the frequency distribution becomes broad, suggesting that beams with strong space-charge can have improved stability relative to beams with weak space-charge.

Comparison of GPU-Based Numerous Particles Simulation and Experiment

International Nuclear Information System (INIS)

Park, Sang Wook; Jun, Chul Woong; Sohn, Jeong Hyun; Lee, Jae Wook

2014-01-01

The dynamic behavior of numerous grains interacting with each other can be easily observed. In this study, this dynamic behavior was analyzed based on the contact between numerous grains. The discrete element method was used for analyzing the dynamic behavior of each particle and the neighboring-cell algorithm was employed for detecting their contact. The Hertzian and tangential sliding friction contact models were used for calculating the contact force acting between the particles. A GPU-based parallel program was developed for conducting the computer simulation and calculating the numerous contacts. The dam break experiment was performed to verify the simulation results. The reliability of the program was verified by comparing the results of the simulation with those of the experiment

Electrokinetic Particle Transport in Micro-Nanofluidics Direct Numerical Simulation Analysis

CERN Document Server

Qian, Shizhi

2012-01-01

Numerous applications of micro-/nanofluidics are related to particle transport in micro-/nanoscale channels, and electrokinetics has proved to be one of the most promising tools to manipulate particles in micro/nanofluidics. Therefore, a comprehensive understanding of electrokinetic particle transport in micro-/nanoscale channels is crucial to the development of micro/nano-fluidic devices. Electrokinetic Particle Transport in Micro-/Nanofluidics: Direct Numerical Simulation Analysis provides a fundamental understanding of electrokinetic particle transport in micro-/nanofluidics involving elect

Thermal Fluctuations in Smooth Dissipative Particle Dynamics simulation of mesoscopic thermal systems

Science.gov (United States)

Gatsonis, Nikolaos; Yang, Jun

2013-11-01

The SDPD-DV is implemented in our work for arbitrary 3D wall bounded geometries. The particle position and momentum equations are integrated with a velocity-Verlet algorithm and the entropy equation is integrated with a Runge-Kutta algorithm. Simulations of nitrogen gas are performed to evaluate the effects of timestep and particle scale on temperature, self-diffusion coefficient and shear viscosity. The hydrodynamic fluctuations in temperature, density, pressure and velocity from the SDPD-DV simulations are evaluated and compared with theoretical predictions. Steady planar thermal Couette flows are simulated and compared with analytical solutions. Simulations cover the hydrodynamic and mesocopic regime and show thermal fluctuations and their dependence on particle size.

Numerical study of spherical Torus MHD equilibrium configuration

International Nuclear Information System (INIS)

Cheng Faying; Dong Jiaqi; Wang Aike

2003-01-01

Tokamak equilibrium code SWEQU has been modified so that it can be used for the MHD equilibrium study of low aspect ratio device. Evolution of plasma configuration in start-up phase and double-null divertor configuration in steady-state phase has been simulated using the modified code. Results show that the new code can be used not only to obtain the equilibrium configuration of spherical Torus in steady-state phase, but also to simulate the evolution of plasma in the start-up phase

Classical trajectory Monte Carlo simulations of particle confinement using dual levitated coils

Directory of Open Access Journals (Sweden)

R. A. Lane

2014-07-01

Full Text Available The particle confinement properties of plasma confinement systems that employ dual levitated magnetic coils are investigated using classical trajectory Monte Carlo simulations. Two model systems are examined. In one, two identical current-carrying loops are coaxial and separated axially. In the second, two concentric and coplanar loops have different radii and carry equal currents. In both systems, a magnetic null circle is present between the current loops. Simulations are carried out for seven current loop separations for each system and at numerous values of magnetic field strength. Particle confinement is investigated at three locations between the loops at different distances from the magnetic null circle. Each simulated particle that did not escape the system exhibited one of four modes of confinement. Reduced results are given for both systems as the lowest magnetic field strength that exhibits complete confinement of all simulated particles for a particular loop separation.

Parallel treatment of simulation particles in particle-in-cell codes on SUPRENUM

International Nuclear Information System (INIS)

Seldner, D.

1990-02-01

This report contains the program documentation and description of the program package 2D-PLAS, which has been developed at the Nuclear Research Center Karlsruhe in the Institute for Data Processing in Technology (IDT) under the auspices of the BMFT. 2D-PLAS is a parallel program version of the treatment of the simulation particles of the two-dimensional stationary particle-in-cell code BFCPIC which has been developed at the Nuclear Research Center Karlsruhe. This parallel version has been designed for the parallel computer SUPRENUM. (orig.) [de

A software framework for the portable parallelization of particle-mesh simulations

DEFF Research Database (Denmark)

Sbalzarini, I.F.; Walther, Jens Honore; Polasek, B.

2006-01-01

Abstract: We present a software framework for the transparent and portable parallelization of simulations using particle-mesh methods. Particles are used to transport physical properties and a mesh is required in order to reinitialize the distorted particle locations, ensuring the convergence...

Constraining Diameters of Ash Particles in Io's Pele Plume by DSMC Simulation

Science.gov (United States)

McDoniel, William; Goldstein, D. B.; Varghese, P. L.; Trafton, L. M.

2013-10-01

The black “butterfly wings” seen at Pele are produced by silicate ash which is to some extent entrained in the gas flow from very low altitudes. These particles are key to understanding the volcanism at Pele. However, the Pele plume is not nearly as dusty as Prometheus, and these are not the only particles in the plume, as the SO2 in the plume will also condense as it cools. It is therefore difficult to estimate a size distribution for the ash particles by observation, and the drag on ash particles from the plume flow is significant enough that ballistic models are also of limited use. Using Direct Simulation Monte Carlo, we can simulate a gas plume at Pele which demonstrates very good agreement with observations. By extending this model down to nearly the surface of the lava lake, ash particles can be included in the simulation by assuming that they are initially entrained in the very dense (for Io) gas immediately above the magma. Particles are seen to fall to the ground to the east and west of the vent, agreeing with the orientation of the “butterfly wings”, and particles with larger diameters fall to the ground closer to the lava lake. We present a model for mapping simulated deposition density to the coloration of the surface and we use it to estimate the size distribution of ash particles in the plume.

Multi-grid Particle-in-cell Simulations of Plasma Microturbulence

International Nuclear Information System (INIS)

Lewandowski, J.L.V.

2003-01-01

A new scheme to accurately retain kinetic electron effects in particle-in-cell (PIC) simulations for the case of electrostatic drift waves is presented. The splitting scheme, which is based on exact separation between adiabatic and on adiabatic electron responses, is shown to yield more accurate linear growth rates than the standard df scheme. The linear and nonlinear elliptic problems that arise in the splitting scheme are solved using a multi-grid solver. The multi-grid particle-in-cell approach offers an attractive path, both from the physics and numerical points of view, to simulate kinetic electron dynamics in global toroidal plasmas

Particle beam dynamics simulations using the POOMA framework

International Nuclear Information System (INIS)

Humphrey, W.; Ryne, R.; Cleland, T.; Cummings, J.; Habib, S.; Mark, G.; Ji Qiang

1998-01-01

A program for simulation of the dynamics of high intensity charged particle beams in linear particle accelerators has been developed in C++ using the POOMA Framework, for use on serial and parallel architectures. The code models the trajectories of charged particles through a sequence of different accelerator beamline elements such as drift chambers, quadrupole magnets, or RF cavities. An FFT-based particle-in-cell algorithm is used to solve the Poisson equation that models the Coulomb interactions of the particles. The code employs an object-oriented design with software abstractions for the particle beam, accelerator beamline, and beamline elements, using C++ templates to efficiently support both 2D and 3D capabilities in the same code base. The POOMA Framework, which encapsulates much of the effort required for parallel execution, provides particle and field classes, particle-field interaction capabilities, and parallel FFT algorithms. The performance of this application running serially and in parallel is compared to an existing HPF implementation, with the POOMA version seen to run four times faster than the HPF code

Simulation study of effects of initial particle size distribution on dissolution

International Nuclear Information System (INIS)

Wang, G.; Xu, D.S.; Ma, N.; Zhou, N.; Payton, E.J.; Yang, R.; Mills, M.J.; Wang, Y.

2009-01-01

Dissolution kinetics of γ' particles in binary Ni-Al alloys with different initial particle size distributions (PSD) is studied using a three-dimensional (3D) quantitative phase field model. By linking model inputs directly to thermodynamic and atomic mobility databases, microstructural evolution during dissolution is simulated in real time and length scales. The model is first validated against analytical solution for dissolution of a single γ' particle in 1D and numerical solution in 3D before it is applied to investigate the effects of initial PSD on dissolution kinetics. Four different types of PSD, uniform, normal, log-normal and bimodal, are considered. The simulation results show that the volume fraction of γ' particles decreases exponentially with time, while the temporal evolution of average particle size depends strongly on the initial PSD

Stability of the Supply Chain Using System Dynamics Simulation and the Accumulated Deviations from Equilibrium

Directory of Open Access Journals (Sweden)

Luis Rabelo

2011-01-01

Full Text Available We propose and demonstrate a new methodology to stabilize systems with complex dynamics like the supply chain. This method is based on the accumulated deviations from equilibrium (ADE. It is most beneficial for controlling system dynamic models characterized by multiple types of delays, many interacting variables, and feedback processes. We employ the classical version of particle swarm optimization as the optimization approach due to its performance in multidimensional space, stochastic properties, and global reach. We demonstrate the effectiveness of our method based on ADE using a manufacturing-supply-chain case study.

Verification of Eulerian-Eulerian and Eulerian-Lagrangian simulations for fluid-particle flows

Science.gov (United States)

Kong, Bo; Patel, Ravi G.; Capecelatro, Jesse; Desjardins, Olivier; Fox, Rodney O.

2017-11-01

In this work, we study the performance of three simulation techniques for fluid-particle flows: (1) a volume-filtered Euler-Lagrange approach (EL), (2) a quadrature-based moment method using the anisotropic Gaussian closure (AG), and (3) a traditional two-fluid model. By simulating two problems: particles in frozen homogeneous isotropic turbulence (HIT), and cluster-induced turbulence (CIT), the convergence of the methods under grid refinement is found to depend on the simulation method and the specific problem, with CIT simulations facing fewer difficulties than HIT. Although EL converges under refinement for both HIT and CIT, its statistical results exhibit dependence on the techniques used to extract statistics for the particle phase. For HIT, converging both EE methods (TFM and AG) poses challenges, while for CIT, AG and EL produce similar results. Overall, all three methods face challenges when trying to extract converged, parameter-independent statistics due to the presence of shocks in the particle phase. National Science Foundation and National Energy Technology Laboratory.

Comparison of a model vapor deposited glass films to equilibrium glass films

Science.gov (United States)

Flenner, Elijah; Berthier, Ludovic; Charbonneau, Patrick; Zamponi, Francesco

Vapor deposition of particles onto a substrate held at around 85% of the glass transition temperature can create glasses with increased density, enthalpy, kinetic stability, and mechanical stability compared to an ordinary glass created by cooling. It is estimated that an ordinary glass would need to age thousands of years to reach the kinetic stability of a vapor deposited glass, and a natural question is how close to the equilibrium is the vapor deposited glass. To understand the process, algorithms akin to vapor deposition are used to create simulated glasses that have a higher kinetic stability than their annealed counterpart, although these glasses may not be well equilibrated either. Here we use novel models optimized for a swap Monte Carlo algorithm in order to create equilibrium glass films and compare their properties with those of glasses obtained from vapor deposition algorithms. This approach allows us to directly assess the non-equilibrium nature of vapor-deposited ultrastable glasses. Simons Collaboration on Cracking the Glass Problem and NSF Grant No. DMR 1608086.

Monte Carlo simulation of particle-induced bit upsets

Science.gov (United States)

Wrobel, Frédéric; Touboul, Antoine; Vaillé, Jean-Roch; Boch, Jérôme; Saigné, Frédéric

2017-09-01

We investigate the issue of radiation-induced failures in electronic devices by developing a Monte Carlo tool called MC-Oracle. It is able to transport the particles in device, to calculate the energy deposited in the sensitive region of the device and to calculate the transient current induced by the primary particle and the secondary particles produced during nuclear reactions. We compare our simulation results with SRAM experiments irradiated with neutrons, protons and ions. The agreement is very good and shows that it is possible to predict the soft error rate (SER) for a given device in a given environment.

Monte Carlo simulation of particle-induced bit upsets

Directory of Open Access Journals (Sweden)

Wrobel Frédéric

2017-01-01

Full Text Available We investigate the issue of radiation-induced failures in electronic devices by developing a Monte Carlo tool called MC-Oracle. It is able to transport the particles in device, to calculate the energy deposited in the sensitive region of the device and to calculate the transient current induced by the primary particle and the secondary particles produced during nuclear reactions. We compare our simulation results with SRAM experiments irradiated with neutrons, protons and ions. The agreement is very good and shows that it is possible to predict the soft error rate (SER for a given device in a given environment.

Coarse-grained stochastic processes and kinetic Monte Carlo simulators for the diffusion of interacting particles

Science.gov (United States)

Katsoulakis, Markos A.; Vlachos, Dionisios G.

2003-11-01

We derive a hierarchy of successively coarse-grained stochastic processes and associated coarse-grained Monte Carlo (CGMC) algorithms directly from the microscopic processes as approximations in larger length scales for the case of diffusion of interacting particles on a lattice. This hierarchy of models spans length scales between microscopic and mesoscopic, satisfies a detailed balance, and gives self-consistent fluctuation mechanisms whose noise is asymptotically identical to the microscopic MC. Rigorous, detailed asymptotics justify and clarify these connections. Gradient continuous time microscopic MC and CGMC simulations are compared under far from equilibrium conditions to illustrate the validity of our theory and delineate the errors obtained by rigorous asymptotics. Information theory estimates are employed for the first time to provide rigorous error estimates between the solutions of microscopic MC and CGMC, describing the loss of information during the coarse-graining process. Simulations under periodic boundary conditions are used to verify the information theory error estimates. It is shown that coarse-graining in space leads also to coarse-graining in time by q2, where q is the level of coarse-graining, and overcomes in part the hydrodynamic slowdown. Operation counting and CGMC simulations demonstrate significant CPU savings in continuous time MC simulations that vary from q3 for short potentials to q4 for long potentials. Finally, connections of the new coarse-grained stochastic processes to stochastic mesoscopic and Cahn-Hilliard-Cook models are made.

Equilibrium and non-equilibrium charge-state distributions of 2.0 MeV/u carbon ions passing through carbon foils

International Nuclear Information System (INIS)

Imai, M.; Sataka, M.; Matsuda, M.; Okayasu, S.; Kawatsura, K.; Takahiro, K.; Komaki, K.; Shibata, H.; Nishio, K.

2015-01-01

Both equilibrium and non-equilibrium charge-state distributions were studied experimentally for 2.0 MeV/u carbon ions after passing through carbon foils. Measured charge-state distribution established the equilibrium at a target thickness of 10 μg/cm 2 and this remained unchanged until a maximum target thickness of 98 μg/cm 2 . The equilibrium charge-state distribution, the equilibrium mean charge-state, and the width and skewness of the equilibrium distribution were compared with predictions using existing semi-empirical formulae as well as simulation results, including the ETACHA code. It was found that charge-state distributions, mean charge states, and distribution widths for C 2+ , C 3+ , and C 4+ incident ions merged into quasi-equilibrium values at a target thickness of 5.7 μg/cm 2 in the pre-equilibrium region and evolved simultaneously to the ‘real equilibrium’ values for all of the initial charge states, including C 5+ and C 6+ ions, as previously demonstrated for sulfur projectile ions at the same velocity (Imai et al., 2009). Two kinds of simulation, ETACHA and solution of rate equations taking only single electron transfers into account, were used, and both of them reproduced the measured charge evolution qualitatively. The quasi-equilibrium behavior could be reproduced with the ETACHA code, but not with solution of elementary rate equations

Natural tracer test simulation by stochastic particle tracking method

International Nuclear Information System (INIS)

Ackerer, P.; Mose, R.; Semra, K.

1990-01-01

Stochastic particle tracking methods are well adapted to 3D transport simulations where discretization requirements of other methods usually cannot be satisfied. They do need a very accurate approximation of the velocity field. The described code is based on the mixed hybrid finite element method (MHFEM) to calculated the piezometric and velocity field. The random-walk method is used to simulate mass transport. The main advantages of the MHFEM over FD or FE are the simultaneous calculation of pressure and velocity, which are considered as unknowns; the possibility of interpolating velocities everywhere; and the continuity of the normal component of the velocity vector from one element to another. For these reasons, the MHFEM is well adapted for particle tracking methods. After a general description of the numerical methods, the model is used to simulate the observations made during the Twin Lake Tracer Test in 1983. A good match is found between observed and simulated heads and concentrations. (Author) (12 refs., 4 figs.)

Flow simulation of a Pelton bucket using finite volume particle method

International Nuclear Information System (INIS)

Vessaz, C; Jahanbakhsh, E; Avellan, F

2014-01-01

The objective of the present paper is to perform an accurate numerical simulation of the high-speed water jet impinging on a Pelton bucket. To reach this goal, the Finite Volume Particle Method (FVPM) is used to discretize the governing equations. FVPM is an arbitrary Lagrangian-Eulerian method, which combines attractive features of Smoothed Particle Hydrodynamics and conventional mesh-based Finite Volume Method. This method is able to satisfy free surface and no-slip wall boundary conditions precisely. The fluid flow is assumed weakly compressible and the wall boundary is represented by one layer of particles located on the bucket surface. In the present study, the simulations of the flow in a stationary bucket are investigated for three different impinging angles: 72°, 90° and 108°. The particles resolution is first validated by a convergence study. Then, the FVPM results are validated with available experimental data and conventional grid-based Volume Of Fluid simulations. It is shown that the wall pressure field is in good agreement with the experimental and numerical data. Finally, the torque evolution and water sheet location are presented for a simulation of five rotating Pelton buckets

Particle-in-cell Simulations with Kinetic Electrons

International Nuclear Information System (INIS)

Lewandowski, J.L.V.

2004-01-01

A new scheme, based on an exact separation between adiabatic and nonadiabatic electron responses, for particle-in-cell (PIC) simulations of drift-type modes is presented. The (linear and nonlinear) elliptic equations for the scalar fields are solved using a multi-grid solver. The new scheme yields linear growth rates in excellent agreement with theory and it is shown to conserve energy well into the nonlinear regime. It is also demonstrated that simulations with few electrons are reliable and accurate, suggesting that large-scale, PIC simulations with electron dynamics in toroidal geometry (e.g., tokamaks and stellarators plasmas) are within reach of present-day massively parallel supercomputers

Simulations of particle and heat fluxes in an ELMy H-mode discharge on EAST using BOUT++ code

Science.gov (United States)

Wu, Y. B.; Xia, T. Y.; Zhong, F. C.; Zheng, Z.; Liu, J. B.; team3, EAST

2018-05-01

In order to study the distribution and evolution of the transient particle and heat fluxes during edge-localized mode (ELM) bursts on the Experimental Advanced Superconducting Tokamak (EAST), the BOUT++ six-field two-fluid model is used to simulate the pedestal collapse. The profiles from the EAST H-mode discharge #56129 are used as the initial conditions. Linear analysis shows that the resistive ballooning mode and drift-Alfven wave are two dominant instabilities for the equilibrium, and play important roles in driving ELMs. The evolution of the density profile and the growing process of the heat flux at divertor targets during the burst of ELMs are reproduced. The time evolution of the poloidal structures of T e is well simulated, and the dominant mode in each stage of the ELM crash process is found. The studies show that during the nonlinear phase, the dominant mode is 5, and it changes to 0 when the nonlinear phase goes to saturation after the ELM crash. The time evolution of the radial electron heat flux, ion heat flux, and particle density flux at the outer midplane (OMP) are obtained, and the corresponding transport coefficients D r, χ ir, and χ er reach maximum around 0.3 ∼ 0.5 m2 s‑1 at ΨN = 0.9. The heat fluxes at outer target plates are several times larger than that at inner target plates, which is consistent with the experimental observations. The simulated profiles of ion saturation current density (j s) at the lower outboard (LO) divertor target are compared to those of experiments by Langmuir probes. The profiles near the strike point are similar, and the peak values of j s from simulation are very close to the measurements.

Gyrokinetic Electron and Fully Kinetic Ion Particle Simulation of Collisionless Plasma Dynamics

Energy Technology Data Exchange (ETDEWEB)

Yu Lin; Xueyi Wang; Liu Chen; Zhihong Lin

2009-08-11

Fully kinetic-particle simulations and hybrid simulations have been utilized for decades to investigate various fundamental plasma processes, such as magnetic reconnection, fast compressional waves, and wave-particle interaction. Nevertheless, due to disparate temporal and spatial scales between electrons and ions, existing fully kinetic-particle codes have to employ either unrealistically high electron-to-ion mass ratio, me/mi, or simulation domain limited to a few or a few ten's of the ion Larmor radii, or/and time much less than the global Alfven time scale in order to accommodate available computing resources. On the other hand, in the hybrid simulation, the ions are treated as fully kinetic particles but the electrons are treated as a massless fluid. The electron kinetic effects, e.g., wave-particle resonances and finite electron Larmor radius effects, are completely missing. Important physics, such as the electron transit time damping of fast compressional waves or the triggering mechanism of magnetic reconnection in collisionless plasmas is absent in the hybrid codes. Motivated by these considerations and noting that dynamics of interest to us has frequencies lower than the electron gyrofrequency, we planned to develop an innovative particle simulation model, gyrokinetic (GK) electrons and fully kinetic (FK) ions. In the GK-electron and FK-ion (GKe/FKi) particle simulation model, the rapid electron cyclotron motion is removed, while keeping finite electron Larmor radii, realistic me/mi ratio, wave-particle interactions, and off-diagonal components of electron pressure tensor. The computation power can thus be significantly improved over that of the full-particle codes. As planned in the project DE-FG02-05ER54826, we have finished the development of the new GK-electron and FK-ion scheme, finished its benchmark for a uniform plasma in 1-D, 2-D, and 3-D systems against linear waves obtained from analytical theories, and carried out a further convergence

Gyrokinetic Electron and Fully Kinetic Ion Particle Simulation of Collisionless Plasma Dynamics

International Nuclear Information System (INIS)

Lin, Yu; Wang, Xueyi; Chen, Liu; Lin, Zhihong

2009-01-01

Fully kinetic-particle simulations and hybrid simulations have been utilized for decades to investigate various fundamental plasma processes, such as magnetic reconnection, fast compressional waves, and wave-particle interaction. Nevertheless, due to disparate temporal and spatial scales between electrons and ions, existing fully kinetic-particle codes have to employ either unrealistically high electron-to-ion mass ratio, me/mi, or simulation domain limited to a few or a few ten's of the ion Larmor radii, or/and time much less than the global Alfven time scale in order to accommodate available computing resources. On the other hand, in the hybrid simulation, the ions are treated as fully kinetic particles but the electrons are treated as a massless fluid. The electron kinetic effects, e.g., wave-particle resonances and finite electron Larmor radius effects, are completely missing. Important physics, such as the electron transit time damping of fast compressional waves or the triggering mechanism of magnetic reconnection in collisionless plasmas is absent in the hybrid codes. Motivated by these considerations and noting that dynamics of interest to us has frequencies lower than the electron gyrofrequency, we planned to develop an innovative particle simulation model, gyrokinetic (GK) electrons and fully kinetic (FK) ions. In the GK-electron and FK-ion (GKe/FKi) particle simulation model, the rapid electron cyclotron motion is removed, while keeping finite electron Larmor radii, realistic me/mi ratio, wave-particle interactions, and off-diagonal components of electron pressure tensor. The computation power can thus be significantly improved over that of the full-particle codes. As planned in the project DE-FG02-05ER54826, we have finished the development of the new GK-electron and FK-ion scheme, finished its benchmark for a uniform plasma in 1-D, 2-D, and 3-D systems against linear waves obtained from analytical theories, and carried out a further convergence test

MHD equilibrium identification on ASDEX-Upgrade

International Nuclear Information System (INIS)

McCarthy, P.J.; Schneider, W.; Lakner, K.; Zehrfeld, H.P.; Buechl, K.; Gernhardt, J.; Gruber, O.; Kallenbach, A.; Lieder, G.; Wunderlich, R.

1992-01-01

A central activity accompanying the ASDEX-Upgrade experiment is the analysis of MHD equilibria. There are two different numerical methods available, both using magnetic measurements which reflect equilibrium states of the plasma. The first method proceeds via a function parameterization (FP) technique, which uses in-vessel magnetic measurements to calculate up to 66 equilibrium parameters. The second method applies an interpretative equilibrium code (DIVA) for a best fit to a different set of magnetic measurements. Cross-checks with the measured particle influxes from the inner heat shield and the divertor region and with visible camera images of the scrape-off layer are made. (author) 3 refs., 3 figs

Explicit simulation of ice particle habits in a Numerical Weather Prediction Model

Science.gov (United States)

Hashino, Tempei

2007-05-01

This study developed a scheme for explicit simulation of ice particle habits in Numerical Weather Prediction (NWP) Models. The scheme is called Spectral Ice Habit Prediction System (SHIPS), and the goal is to retain growth history of ice particles in the Eulerian dynamics framework. It diagnoses characteristics of ice particles based on a series of particle property variables (PPVs) that reflect history of microphysieal processes and the transport between mass bins and air parcels in space. Therefore, categorization of ice particles typically used in bulk microphysical parameterization and traditional bin models is not necessary, so that errors that stem from the categorization can be avoided. SHIPS predicts polycrystals as well as hexagonal monocrystals based on empirically derived habit frequency and growth rate, and simulates the habit-dependent aggregation and riming processes by use of the stochastic collection equation with predicted PPVs. Idealized two dimensional simulations were performed with SHIPS in a NWP model. The predicted spatial distribution of ice particle habits and types, and evolution of particle size distributions showed good quantitative agreement with observation This comprehensive model of ice particle properties, distributions, and evolution in clouds can be used to better understand problems facing wide range of research disciplines, including microphysics processes, radiative transfer in a cloudy atmosphere, data assimilation, and weather modification.

The Microwave Properties of Simulated Melting Precipitation Particles: Sensitivity to Initial Melting

Science.gov (United States)

Johnson, B. T.; Olson, W. S.; Skofronick-Jackson, G.

2016-01-01

A simplified approach is presented for assessing the microwave response to the initial melting of realistically shaped ice particles. This paper is divided into two parts: (1) a description of the Single Particle Melting Model (SPMM), a heuristic melting simulation for ice-phase precipitation particles of any shape or size (SPMM is applied to two simulated aggregate snow particles, simulating melting up to 0.15 melt fraction by mass), and (2) the computation of the single-particle microwave scattering and extinction properties of these hydrometeors, using the discrete dipole approximation (via DDSCAT), at the following selected frequencies: 13.4, 35.6, and 94.0GHz for radar applications and 89, 165.0, and 183.31GHz for radiometer applications. These selected frequencies are consistent with current microwave remote-sensing platforms, such as CloudSat and the Global Precipitation Measurement (GPM) mission. Comparisons with calculations using variable-density spheres indicate significant deviations in scattering and extinction properties throughout the initial range of melting (liquid volume fractions less than 0.15). Integration of the single-particle properties over an exponential particle size distribution provides additional insight into idealized radar reflectivity and passive microwave brightness temperature sensitivity to variations in size/mass, shape, melt fraction, and particle orientation.

Analysis of non-equilibrium phenomena in inductively coupled plasma generators

Energy Technology Data Exchange (ETDEWEB)

Zhang, W.; Panesi, M., E-mail: mpanesi@illinois.edu [University of Illinois at Urbana-Champaign, Urbana, Illinois 61822 (United States); Lani, A. [Von Karman Institute for Fluid Dynamics, Rhode-Saint-Genèse (Belgium)

2016-07-15

This work addresses the modeling of non-equilibrium phenomena in inductively coupled plasma discharges. In the proposed computational model, the electromagnetic induction equation is solved together with the set of Navier-Stokes equations in order to compute the electromagnetic and flow fields, accounting for their mutual interaction. Semi-classical statistical thermodynamics is used to determine the plasma thermodynamic properties, while transport properties are obtained from kinetic principles, with the method of Chapman and Enskog. Particle ambipolar diffusive fluxes are found by solving the Stefan-Maxwell equations with a simple iterative method. Two physico-mathematical formulations are used to model the chemical reaction processes: (1) A Local Thermodynamics Equilibrium (LTE) formulation and (2) a thermo-chemical non-equilibrium (TCNEQ) formulation. In the TCNEQ model, thermal non-equilibrium between the translational energy mode of the gas and the vibrational energy mode of individual molecules is accounted for. The electronic states of the chemical species are assumed in equilibrium with the vibrational temperature, whereas the rotational energy mode is assumed to be equilibrated with translation. Three different physical models are used to account for the coupling of chemistry and energy transfer processes. Numerical simulations obtained with the LTE and TCNEQ formulations are used to characterize the extent of non-equilibrium of the flow inside the Plasmatron facility at the von Karman Institute. Each model was tested using different kinetic mechanisms to assess the sensitivity of the results to variations in the reaction parameters. A comparison of temperatures and composition profiles at the outlet of the torch demonstrates that the flow is in non-equilibrium for operating conditions characterized by pressures below 30 000 Pa, frequency 0.37 MHz, input power 80 kW, and mass flow 8 g/s.

Approach to chemical equilibrium in thermal models

International Nuclear Information System (INIS)

Boal, D.H.

1984-01-01

The experimentally measured (μ - , charged particle)/(μ - ,n) and (p,n/p,p') ratios for the emission of energetic nucleons are used to estimate the time evolution of a system of secondary nucleons produced in a direct interaction of a projectile or captured muon. The values of these ratios indicate that chemical equilibrium is not achieved among the secondary nucleons in noncomposite induced reactions, and this restricts the time scale for the emission of energetic nucleons to be about 0.7 x 10 -23 sec. It is shown that the reason why thermal equilibrium can be reached so rapidly for a particular nucleon species is that the sum of the particle spectra produced in multiple direct reactions looks surprisingly thermal. The rate equations used to estimate the reaction times for muon and nucleon induced reactions are then applied to heavy ion collisions, and it is shown that chemical equilibrium can be reached more rapidly, as one would expect

STUDY ON SIMULATION METHOD OF AVALANCHE : FLOW ANALYSIS OF AVALANCHE USING PARTICLE METHOD

OpenAIRE

塩澤, 孝哉

2015-01-01

In this paper, modeling for the simulation of the avalanche by a particle method is discussed. There are two kinds of the snow avalanches, one is the surface avalanche which shows a smoke-like flow, and another is the total-layer avalanche which shows a flow like Bingham fluid. In the simulation of the surface avalanche, the particle method in consideration of a rotation resistance model is used. The particle method by Bingham fluid is used in the simulation of the total-layer avalanche. At t...

PAM: Particle automata model in simulation of Fusarium graminearum pathogen expansion.

Science.gov (United States)

Wcisło, Rafał; Miller, S Shea; Dzwinel, Witold

2016-01-21

The multi-scale nature and inherent complexity of biological systems are a great challenge for computer modeling and classical modeling paradigms. We present a novel particle automata modeling metaphor in the context of developing a 3D model of Fusarium graminearum infection in wheat. The system consisting of the host plant and Fusarium pathogen cells can be represented by an ensemble of discrete particles defined by a set of attributes. The cells-particles can interact with each other mimicking mechanical resistance of the cell walls and cell coalescence. The particles can move, while some of their attributes can be changed according to prescribed rules. The rules can represent cellular scales of a complex system, while the integrated particle automata model (PAM) simulates its overall multi-scale behavior. We show that due to the ability of mimicking mechanical interactions of Fusarium tip cells with the host tissue, the model is able to simulate realistic penetration properties of the colonization process reproducing both vertical and lateral Fusarium invasion scenarios. The comparison of simulation results with micrographs from laboratory experiments shows encouraging qualitative agreement between the two. Copyright © 2015 Elsevier Ltd. All rights reserved.

MPPhys—A many-particle simulation package for computational physics education

Science.gov (United States)

Müller, Thomas

2014-03-01

In a first course to classical mechanics elementary physical processes like elastic two-body collisions, the mass-spring model, or the gravitational two-body problem are discussed in detail. The continuation to many-body systems, however, is deferred to graduate courses although the underlying equations of motion are essentially the same and although there is a strong motivation for high-school students in particular because of the use of particle systems in computer games. The missing link between the simple and the more complex problem is a basic introduction to solve the equations of motion numerically which could be illustrated, however, by means of the Euler method. The many-particle physics simulation package MPPhys offers a platform to experiment with simple particle simulations. The aim is to give a principle idea how to implement many-particle simulations and how simulation and visualization can be combined for interactive visual explorations. Catalogue identifier: AERR_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AERR_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 111327 No. of bytes in distributed program, including test data, etc.: 608411 Distribution format: tar.gz Programming language: C++, OpenGL, GLSL, OpenCL. Computer: Linux and Windows platforms with OpenGL support. Operating system: Linux and Windows. RAM: Source Code 4.5 MB Complete package 242 MB Classification: 14, 16.9. External routines: OpenGL, OpenCL Nature of problem: Integrate N-body simulations, mass-spring models Solution method: Numerical integration of N-body-simulations, 3D-Rendering via OpenGL. Running time: Problem dependent

Lagrangian Particle Tracking Simulation for Warm-Rain Processes in Quasi-One-Dimensional Domain

Science.gov (United States)

Kunishima, Y.; Onishi, R.

2017-12-01

Conventional cloud simulations are based on the Euler method and compute each microphysics process in a stochastic way assuming infinite numbers of particles within each numerical grid. They therefore cannot provide the Lagrangian statistics of individual particles in cloud microphysics (i.e., aerosol particles, cloud particles, and rain drops) nor discuss the statistical fluctuations due to finite number of particles. We here simulate the entire precipitation process of warm-rain, with tracking individual particles. We use the Lagrangian Cloud Simulator (LCS), which is based on the Euler-Lagrangian framework. In that framework, flow motion and scalar transportation are computed with the Euler method, and particle motion with the Lagrangian one. The LCS tracks particle motions and collision events individually with considering the hydrodynamic interaction between approaching particles with a superposition method, that is, it can directly represent the collisional growth of cloud particles. It is essential for trustworthy collision detection to take account of the hydrodynamic interaction. In this study, we newly developed a stochastic model based on the Twomey cloud condensation nuclei (CCN) activation for the Lagrangian tracking simulation and integrated it into the LCS. Coupling with the Euler computation for water vapour and temperature fields, the initiation and condensational growth of water droplets were computed in the Lagrangian way. We applied the integrated LCS for a kinematic simulation of warm-rain processes in a vertically-elongated domain of, at largest, 0.03×0.03×3000 (m3) with horizontal periodicity. Aerosol particles with a realistic number density, 5×107 (m3), were evenly distributed over the domain at the initial state. Prescribed updraft at the early stage initiated development of a precipitating cloud. We have confirmed that the obtained bulk statistics fairly agree with those from a conventional spectral-bin scheme for a vertical column

Automated detection and analysis of particle beams in laser-plasma accelerator simulations

International Nuclear Information System (INIS)

Ushizima, Daniela Mayumi; Geddes, C.G.; Cormier-Michel, E.; Bethel, E. Wes; Jacobsen, J.; Prabhat; Ruebel, O.; Weber, G.; Hamann, B.

2010-01-01

Numerical simulations of laser-plasma wakefield (particle) accelerators model the acceleration of electrons trapped in plasma oscillations (wakes) left behind when an intense laser pulse propagates through the plasma. The goal of these simulations is to better understand the process involved in plasma wake generation and how electrons are trapped and accelerated by the wake. Understanding of such accelerators, and their development, offer high accelerating gradients, potentially reducing size and cost of new accelerators. One operating regime of interest is where a trapped subset of electrons loads the wake and forms an isolated group of accelerated particles with low spread in momentum and position, desirable characteristics for many applications. The electrons trapped in the wake may be accelerated to high energies, the plasma gradient in the wake reaching up to a gigaelectronvolt per centimeter. High-energy electron accelerators power intense X-ray radiation to terahertz sources, and are used in many applications including medical radiotherapy and imaging. To extract information from the simulation about the quality of the beam, a typical approach is to examine plots of the entire dataset, visually determining the adequate parameters necessary to select a subset of particles, which is then further analyzed. This procedure requires laborious examination of massive data sets over many time steps using several plots, a routine that is unfeasible for large data collections. Demand for automated analysis is growing along with the volume and size of simulations. Current 2D LWFA simulation datasets are typically between 1GB and 100GB in size, but simulations in 3D are of the order of TBs. The increase in the number of datasets and dataset sizes leads to a need for automatic routines to recognize particle patterns as particle bunches (beam of electrons) for subsequent analysis. Because of the growth in dataset size, the application of machine learning techniques for

A novel multiphysic model for simulation of swelling equilibrium of ionized thermal-stimulus responsive hydrogels

Science.gov (United States)

Li, Hua; Wang, Xiaogui; Yan, Guoping; Lam, K. Y.; Cheng, Sixue; Zou, Tao; Zhuo, Renxi

2005-03-01

In this paper, a novel multiphysic mathematical model is developed for simulation of swelling equilibrium of ionized temperature sensitive hydrogels with the volume phase transition, and it is termed the multi-effect-coupling thermal-stimulus (MECtherm) model. This model consists of the steady-state Nernst-Planck equation, Poisson equation and swelling equilibrium governing equation based on the Flory's mean field theory, in which two types of polymer-solvent interaction parameters, as the functions of temperature and polymer-network volume fraction, are specified with or without consideration of the hydrogen bond interaction. In order to examine the MECtherm model consisting of nonlinear partial differential equations, a meshless Hermite-Cloud method is used for numerical solution of one-dimensional swelling equilibrium of thermal-stimulus responsive hydrogels immersed in a bathing solution. The computed results are in very good agreements with experimental data for the variation of volume swelling ratio with temperature. The influences of the salt concentration and initial fixed-charge density are discussed in detail on the variations of volume swelling ratio of hydrogels, mobile ion concentrations and electric potential of both interior hydrogels and exterior bathing solution.

Radial particle distributions in PARMILA simulation beams

International Nuclear Information System (INIS)

Boicourt, G.P.

1984-03-01

The estimation of beam spill in particle accelerators is becoming of greater importance as higher current designs are being funded. To the present, no numerical method for predicting beam-spill has been available. In this paper, we present an approach to the loss-estimation problem that uses probability distributions fitted to particle-simulation beams. The properties of the PARMILA code's radial particle distribution are discussed, and a broad class of probability distributions are examined to check their ability to fit it. The possibility that the PARMILA distribution is a mixture is discussed, and a fitting distribution consisting of a mixture of two generalized gamma distributions is found. An efficient algorithm to accomplish the fit is presented. Examples of the relative prediction of beam spill are given. 26 references, 18 figures, 1 table

Kinetic equilibrium for an asymmetric tangential layer with rotation of the magnetic field

Science.gov (United States)

Belmont, Gérard; Dorville, Nicolas; Aunai, Nicolas; Rezeau, Laurence

2015-04-01

Finding kinetic equilibria for tangential current layers is a key issue for modeling plasma phenomena such as magnetic reconnection instabilities, for which theoretical and numerical studies have to start from steady-state current layers. Until 2012, all theoretical models -starting with the most famous "Harris" one- relied on distribution functions built as mono-valued functions of the trajectories invariants. For a coplanar anti-symmetric magnetic field and in absence of electric field, these models were only able to model symmetric variations of the plasma, so precluding any modeling of "magnetopause-like'' layers, which separate two plasmas of different densities and temperatures. Recently, the "BAS" model was presented (Belmont et al., 2012), where multi-valued functions were taken into account. This new tool is made necessary each time the magnetic field reversal occurs on scales larger than the particle Larmor radii, and therefore guaranties a logical transition with the MHD modeling of large scales. The BAS model so provides a new asymmetric equilibrium. It has been validated in a hybrid simulation by Aunai et al (2013), and more recently in a fully kinetic simulation as well. For this original equilibrium to be computed, the magnetic field had to stay coplanar inside the layer. We present here an important generalization, where the magnetic field rotates inside the layer (although restricted to a 180° rotation hitherto). The tangential layers so obtained are thus closer to those encountered at the real magnetopause. This will be necessary, in the future, for comparing directly the theoretical profiles with the experimental ones for the various physical parameters. As it was done previously, the equilibrium is presently tested with a hybrid simulation. Belmont, G.; Aunai, N.; Smets, R., Kinetic equilibrium for an asymmetric tangential layer, Physics of Plasmas, Volume 19, Issue 2, pp. 022108-022118-10, 2012 Aunai, N.; Belmont, G.; Smets, R., First

Nonlinear dynamics aspects of particle accelerators

International Nuclear Information System (INIS)

Jowett, J.M.; Turner, S.; Month, M.

1986-01-01

These proceedings contain the lectures presented at the named winter school. They deal with the application of dynamical systems to accelerator theory. Especially considered are the statistical description of charged-beam plasmas, integrable and nonintegrable Hamiltonian systems, single particle dynamics and nonlinear resonances in circular accelerators, nonlinear dynamics aspects of modern storage rings, nonlinear beam-beam resonances, synchro-betatron resonances, observations of the beam-beam interactions, the dynamics of the beam-beam interactions, beam-beam simulations, the perturbation method in nonlinear dynamics, theories of statistical equilibrium in electron-positron storage rings, nonlinear dissipative phenomena in electron storage rings, the dynamical aperture, the transition to chaos for area-preserving maps, special processors for particle tracking, algorithms for tracking of charged particles in circular accelerators, the breakdown of stability, and a personal perspective of nonlinear dynamics. (HSI)

Numerical simulation of DPF filter for selected regimes with deposited soot particles

Science.gov (United States)

Lávička, David; Kovařík, Petr

2012-04-01

For the purpose of accumulation of particulate matter from Diesel engine exhaust gas, particle filters are used (referred to as DPF or FAP filters in the automotive industry). However, the cost of these filters is quite high. As the emission limits become stricter, the requirements for PM collection are rising accordingly. Particulate matters are very dangerous for human health and these are not invisible for human eye. They can often cause various diseases of the respiratory tract, even what can cause lung cancer. Performed numerical simulations were used to analyze particle filter behavior under various operating modes. The simulations were especially focused on selected critical states of particle filter, when engine is switched to emergency regime. The aim was to prevent and avoid critical situations due the filter behavior understanding. The numerical simulations were based on experimental analysis of used diesel particle filters.

Fortran interface layer of the framework for developing particle simulator FDPS

Science.gov (United States)

Namekata, Daisuke; Iwasawa, Masaki; Nitadori, Keigo; Tanikawa, Ataru; Muranushi, Takayuki; Wang, Long; Hosono, Natsuki; Nomura, Kentaro; Makino, Junichiro

2018-06-01

Numerical simulations based on particle methods have been widely used in various fields including astrophysics. To date, various versions of simulation software have been developed by individual researchers or research groups in each field, through a huge amount of time and effort, even though the numerical algorithms used are very similar. To improve the situation, we have developed a framework, called FDPS (Framework for Developing Particle Simulators), which enables researchers to develop massively parallel particle simulation codes for arbitrary particle methods easily. Until version 3.0, FDPS provided an API (application programming interface) for the C++ programming language only. This limitation comes from the fact that FDPS is developed using the template feature in C++, which is essential to support arbitrary data types of particle. However, there are many researchers who use Fortran to develop their codes. Thus, the previous versions of FDPS require such people to invest much time to learn C++. This is inefficient. To cope with this problem, we developed a Fortran interface layer in FDPS, which provides API for Fortran. In order to support arbitrary data types of particle in Fortran, we design the Fortran interface layer as follows. Based on a given derived data type in Fortran representing particle, a PYTHON script provided by us automatically generates a library that manipulates the C++ core part of FDPS. This library is seen as a Fortran module providing an API of FDPS from the Fortran side and uses C programs internally to interoperate Fortran with C++. In this way, we have overcome several technical issues when emulating a `template' in Fortran. Using the Fortran interface, users can develop all parts of their codes in Fortran. We show that the overhead of the Fortran interface part is sufficiently small and a code written in Fortran shows a performance practically identical to the one written in C++.

A direct simulation method for flows with suspended paramagnetic particles

NARCIS (Netherlands)

Kang, T.G.; Hulsen, M.A.; Toonder, den J.M.J.; Anderson, P.D.; Meijer, H.E.H.

2008-01-01

A direct numerical simulation method based on the Maxwell stress tensor and a fictitious domain method has been developed to solve flows with suspended paramagnetic particles. The numerical scheme enables us to take into account both hydrodynamic and magnetic interactions between particles in a

Self-Assembly of DNA-Coated Particles: Experiment, Simulation and Theory

Science.gov (United States)

Song, Minseok

The bottom-up assembly of material architectures with tunable complexity, function, composition, and structure is a long sought goal in rational materials design. One promising approach aims to harnesses the programmability and specificity of DNA hybridization in order to direct the assembly of oligonucleotide-functionalized nano- and micro-particles by tailoring, in part, interparticle interactions. DNA-programmable assembly into three-dimensionally ordered structures has attracted extensive research interest owing to emergent applications in photonics, plasmonics and catalysis and potentially many other areas. Progress on the rational design of DNA-mediated interactions to create useful two-dimensional structures (e.g., structured films), on the other hand, has been rather slow. In this thesis, we establish strategies to engineer a diversity of 2D crystalline arrangements by designing and exploiting DNA-programmable interparticle interactions. We employ a combination of simulation, theory and experiments to predict and confirm accessibility of 2D structural diversity in an effort to establish a rational approach to 2D DNA-mediated particle assembly. We start with the experimental realization of 2D DNA-mediated assembly by decorating micron-sized silica particles with covalently attached single-stranded DNA through a two-step reaction. Subsequently, we elucidate sensitivity and ultimate controllability of DNA-mediated assembly---specifically the melting transition from dispersed singlet particles to aggregated or assembled structures---through control of the concentration of commonly employed nonionic surfactants. We relate the observed tunability to an apparent coupling with the critical micelle temperature in these systems. Also, both square and hexagonal 2D ordered particle arrangements are shown to evolve from disordered aggregates under appropriate annealing conditions defined based upon pre-established melting profiles. Subsequently, the controlled mixing of

Target Lagrangian kinematic simulation for particle-laden flows.

Science.gov (United States)

Murray, S; Lightstone, M F; Tullis, S

2016-09-01

The target Lagrangian kinematic simulation method was motivated as a stochastic Lagrangian particle model that better synthesizes turbulence structure, relative to stochastic separated flow models. By this method, the trajectories of particles are constructed according to synthetic turbulent-like fields, which conform to a target Lagrangian integral timescale. In addition to recovering the expected Lagrangian properties of fluid tracers, this method is shown to reproduce the crossing trajectories and continuity effects, in agreement with an experimental benchmark.

Analytical solutions and particle simulations of cross-field plasma sheaths

International Nuclear Information System (INIS)

Gerver, M.J.; Parker, S.E.; Theilhaber, K.

1989-01-01

Particles simulations have been made of an infinite plasma slab, bounded by absorbing conducting walls, with a magnetic field parallel to the walls. The simulations have been either 1-D, or 2-D, with the magnetic field normal to the simulation plane. Initially, the plasma has a uniform density between the walls, and there is a uniform source of ions and electrons to replace particles lost to the walls. In the 1-D case, there is no diffusion of the particle guiding centers, and the plasma remains uniform in density and potential over most of the slab, with sheaths about a Debye length wide where the potential rises to the wall potential. In the 2-D case, the density profile becomes parabolic, going almost to zero at the walls, and there is a quasineutral presheath in the bulk of the plasma, in addition to sheaths near the walls. Analytic expressions are found for the density and potential profiles in both cases, including, in the 2-D case, the magnetic presheath due to finite ion Larmor radius, and the effects of the guiding center diffusion rate being either much less than or much grater than the energy diffusion rate. These analytic expressions are shown to agree with the simulations. A 1-D simulation with Monte Carlo guiding center diffusion included gives results that are good agreement with the much more expensive 2-D simulation. 17 refs., 10 figs

Computer simulation of backscattered alpha particles

International Nuclear Information System (INIS)

Sanchez, A. Martin; Bland, C.J.; Timon, A. Fernandez

2000-01-01

Alpha-particle spectrometry forms an important aspect of radionuclide metrology. Accurate measurements require corrections to be made for factors such as self-absorption within the source and backscattering from the backing material. The theory of the latter phenomenon has only received limited attention. Furthermore the experimental verification of these theoretical results requires adequate counting statistics for a variety of sources with different activities. These problems could be resolved by computer simulations of the various interactions which occur as alpha-particles move through different materials. The pioneering work of Ziegler and his coworkers over several years, has provided the sophisticated software (SRIM) which has enabled us to obtain the results presented here. These results are compared with theoretical and experimental values obtained previously

Effects of Network Characteristics on Reaching the Payoff-Dominant Equilibrium in Coordination Games: A Simulation study.

Science.gov (United States)

Buskens, Vincent; Snijders, Chris

2016-01-01

We study how payoffs and network structure affect reaching the payoff-dominant equilibrium in a [Formula: see text] coordination game that actors play with their neighbors in a network. Using an extensive simulation analysis of over 100,000 networks with 2-25 actors, we show that the importance of network characteristics is restricted to a limited part of the payoff space. In this part, we conclude that the payoff-dominant equilibrium is chosen more often if network density is larger, the network is more centralized, and segmentation of the network is smaller. Moreover, it is more likely that heterogeneity in behavior persists if the network is more segmented and less centralized. Persistence of heterogeneous behavior is not related to network density.

Dissipative particle dynamics simulation of fluid motion through an unsaturated fracture and fracture junction

International Nuclear Information System (INIS)

Liu Moubin; Meakin, Paul; Huang Hai

2007-01-01

Multiphase fluid motion in unsaturated fractures and fracture networks involves complicated fluid dynamics, which is difficult to model using grid-based continuum methods. In this paper, the application of dissipative particle dynamics (DPD), a relatively new mesoscale method to simulate fluid motion in unsaturated fractures is described. Unlike the conventional DPD method that employs a purely repulsive conservative (non-dissipative) particle-particle interaction to simulate the behavior of gases, we used conservative particle-particle interactions that combine short-range repulsive and long-range attractive interactions. This new conservative particle-particle interaction allows the behavior of multiphase systems consisting of gases, liquids and solids to be simulated. Our simulation results demonstrate that, for a fracture with flat parallel walls, the DPD method with the new interaction potential function is able to reproduce the hydrodynamic behavior of fully saturated flow, and various unsaturated flow modes including thin film flow, wetting and non-wetting flow. During simulations of flow through a fracture junction, the fracture junction can be fully or partially saturated depending on the wetting property of the fluid, the injection rate and the geometry of the fracture junction. Flow mode switching from a fully saturated flow to a thin film flow can also be observed in the fracture junction

Calculation of inter-plane thermal resistance of few-layer graphene from equilibrium molecular dynamics simulations

International Nuclear Information System (INIS)

Ni, Y; Chalopin, Y; Volz, S

2012-01-01

Inter-plane thermal resistance in 5-layer graphene is calculated from equilibrium molecular dynamics (EMD) by calculating the autocorrelation function of temperature difference. Our simulated inter-plane resistance for 5-layer graphene is 4.83 × 10 −9 m 2 K/W. This data is in the same order of magnitude with the reported values from NEMD simulations and Debye model calculations, and the possible reasons for the slight differences are discussed in details. The inter-plane resistance is not dependent on temperature, according to the results of the EMD simulation. Phonon density of states (DOSs) were plotted to better understand the mechanism behind the obtained values. These results provide a better insight in the heat transfer across a few layer graphene and yield useful information on the design of graphene based thermal materials.

Launch Environment Water Flow Simulations Using Smoothed Particle Hydrodynamics

Science.gov (United States)

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

2015-01-01

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

Numerical simulation of flow fields and particle trajectories

DEFF Research Database (Denmark)

Mayer, Stefan

2000-01-01

. The time-dependent flow is approximated with a continuous sequence of steady state creeping flow fields, where metachronously beating ciliary bands are modelled by linear combinations of singularity solutions to the Stokes equations. Generally, the computed flow fields can be divided into an unsteady......A model describing the ciliary driven flow and motion of suspended particles in downstream suspension feeders is developed. The quasi-steady Stokes equations for creeping flow are solved numerically in an unbounded fluid domain around cylindrical bodies using a boundary integral formulation...... in the simulated unsteady ciliary driven flow. A fraction of particles appear to follow trajectories, that resemble experimentally observed particle capture events in the downstream feeding system of the polycheate Sabella penicillus, indicating that particles can be captured by ciliary systems without mechanical...

Numerical Simulation of Non-Equilibrium Two-Phase Wet Steam Flow through an Asymmetric Nozzle

Directory of Open Access Journals (Sweden)

Miah Md Ashraful Alam

2017-11-01

Full Text Available The present study reported of the numerical investigation of a high-speed wet steam flow through an asymmetric nozzle. The spontaneous non-equilibrium homogeneous condensation of wet steam was numerically modeled based on the classical nucleation theory and droplet growth rate equation combined with the field conservations within the computational fluid dynamics (CFD code of ANSYS Fluent 13.0. The equations describing droplet formations and interphase change were solved sequentially after solving the main flow conservation equations. The calculations were carried out assuming the flow two-dimensional, compressible, turbulent, and viscous. The SST k-ω model was used for modeling the turbulence within an unstructured mesh solver. The validation of numerical model was accomplished, and the results showed a good agreement between the numerical simulation and experimental data. The effect of spontaneous non-equilibrium condensation on the jet and shock structures was revealed, and the condensation shown a great influence on the jet structure.

Optimization of the particle pusher in a diode simulation code

International Nuclear Information System (INIS)

Theimer, M.M.; Quintenz, J.P.

1979-09-01

The particle pusher in Sandia's particle-in-cell diode simulation code has been rewritten to reduce the required run time of a typical simulation. The resulting new version of the code has been found to run up to three times as fast as the original with comparable accuracy. The cost of this optimization was an increase in storage requirements of about 15%. The new version has also been written to run efficiently on a CRAY-1 computing system. Steps taken to affect this reduced run time are described. Various test cases are detailed

Load management strategy for Particle-In-Cell simulations in high energy particle acceleration

Energy Technology Data Exchange (ETDEWEB)

Beck, A., E-mail: beck@llr.in2p3.fr [Laboratoire Leprince-Ringuet, École polytechnique, CNRS-IN2P3, Palaiseau 91128 (France); Frederiksen, J.T. [Niels Bohr Institute, University of Copenhagen, Blegdamsvej 17, 2100 København Ø (Denmark); Dérouillat, J. [CEA, Maison de La Simulation, 91400 Saclay (France)

2016-09-01

In the wake of the intense effort made for the experimental CILEX project, numerical simulation campaigns have been carried out in order to finalize the design of the facility and to identify optimal laser and plasma parameters. These simulations bring, of course, important insight into the fundamental physics at play. As a by-product, they also characterize the quality of our theoretical and numerical models. In this paper, we compare the results given by different codes and point out algorithmic limitations both in terms of physical accuracy and computational performances. These limitations are illustrated in the context of electron laser wakefield acceleration (LWFA). The main limitation we identify in state-of-the-art Particle-In-Cell (PIC) codes is computational load imbalance. We propose an innovative algorithm to deal with this specific issue as well as milestones towards a modern, accurate high-performance PIC code for high energy particle acceleration.

Multiple spatial scaling and the weak-coupling approximation. I. General formulation and equilibrium theory

Energy Technology Data Exchange (ETDEWEB)

Kleinsmith, P E [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA)

1976-04-01

Multiple spatial scaling is incorporated in a modified form of the Bogoliubov plasma cluster expansion; then this proposed reformulation of the plasma weak-coupling approximation is used to derive, from the BBGKY Hierarchy, a decoupled set of equations for the one-and two-particle distribution functions in the limit as the plasma parameter goes to zero. Because the reformulated cluster expansion permits retention of essential two-particle collisional information in the limiting equations, while simultaneously retaining the well-established Debye-scale relative ordering of the correlation functions, decoupling of the Hierarchy is accomplished without introduction of the divergence problems encountered in the Bogoliubov theory, as is indicated by an exact solution of the limiting equations for the equilibrium case. To establish additional links with existing plasma equilibrium theories, the two-particle equilibrium correlation function is used to calculate the interaction energy and the equation of state. The limiting equation for the equilibrium three-particle correlation function is then developed, and a formal solution is obtained.

Particle simulation in curvilinear coordinate systems

International Nuclear Information System (INIS)

LeBrun, M.J.; Tajima, T.

1989-01-01

We present methods for particle simulation of plasmas in a nearly arbitrary coordinate metric and describe a toroidal electrostatic simulation code that evolved from this effort. A Mercier-type coordinate system is used, with a nonuniform radial grid for improved cross-field resolution. A fast iterative method for solving the Poisson equation is employed, and the interpolation/filtering technique shown to be momentum and energy conserving in the continuum limit. Lorentz ion and drift electron species are used. The code has been thoroughly tested for its reproduction of linear and nonlinear physics, and has been applied to the toroidal drift wave problem and its impact on anomalous transport in tokamaks. 40 refs., 10 figs., 1 tab

Lattice Boltzmann accelerated direct simulation Monte Carlo for dilute gas flow simulations.

Science.gov (United States)

Di Staso, G; Clercx, H J H; Succi, S; Toschi, F

2016-11-13

Hybrid particle-continuum computational frameworks permit the simulation of gas flows by locally adjusting the resolution to the degree of non-equilibrium displayed by the flow in different regions of space and time. In this work, we present a new scheme that couples the direct simulation Monte Carlo (DSMC) with the lattice Boltzmann (LB) method in the limit of isothermal flows. The former handles strong non-equilibrium effects, as they typically occur in the vicinity of solid boundaries, whereas the latter is in charge of the bulk flow, where non-equilibrium can be dealt with perturbatively, i.e. according to Navier-Stokes hydrodynamics. The proposed concurrent multiscale method is applied to the dilute gas Couette flow, showing major computational gains when compared with the full DSMC scenarios. In addition, it is shown that the coupling with LB in the bulk flow can speed up the DSMC treatment of the Knudsen layer with respect to the full DSMC case. In other words, LB acts as a DSMC accelerator.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

The effect of particle size on the morphology and thermodynamics of diblock copolymer/tethered-particle membranes

International Nuclear Information System (INIS)

Zhang, Bo; Edwards, Brian J.

2015-01-01

A combination of self-consistent field theory and density functional theory was used to examine the effect of particle size on the stable, 3-dimensional equilibrium morphologies formed by diblock copolymers with a tethered nanoparticle attached either between the two blocks or at the end of one of the blocks. Particle size was varied between one and four tenths of the radius of gyration of the diblock polymer chain for neutral particles as well as those either favoring or disfavoring segments of the copolymer blocks. Phase diagrams were constructed and analyzed in terms of thermodynamic diagrams to understand the physics associated with the molecular-level self-assembly processes. Typical morphologies were observed, such as lamellar, spheroidal, cylindrical, gyroidal, and perforated lamellar, with the primary concentration region of the tethered particles being influenced heavily by particle size and tethering location, strength of the particle-segment energetic interactions, chain length, and copolymer radius of gyration. The effect of the simulation box size on the observed morphology and system thermodynamics was also investigated, indicating possible effects of confinement upon the system self-assembly processes

The effect of particle size on the morphology and thermodynamics of diblock copolymer/tethered-particle membranes.

Science.gov (United States)

Zhang, Bo; Edwards, Brian J

2015-06-07

A combination of self-consistent field theory and density functional theory was used to examine the effect of particle size on the stable, 3-dimensional equilibrium morphologies formed by diblock copolymers with a tethered nanoparticle attached either between the two blocks or at the end of one of the blocks. Particle size was varied between one and four tenths of the radius of gyration of the diblock polymer chain for neutral particles as well as those either favoring or disfavoring segments of the copolymer blocks. Phase diagrams were constructed and analyzed in terms of thermodynamic diagrams to understand the physics associated with the molecular-level self-assembly processes. Typical morphologies were observed, such as lamellar, spheroidal, cylindrical, gyroidal, and perforated lamellar, with the primary concentration region of the tethered particles being influenced heavily by particle size and tethering location, strength of the particle-segment energetic interactions, chain length, and copolymer radius of gyration. The effect of the simulation box size on the observed morphology and system thermodynamics was also investigated, indicating possible effects of confinement upon the system self-assembly processes.

An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

Science.gov (United States)

Mankodi, T K; Bhandarkar, U V; Puranik, B P

2017-08-28

A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N 2 +N 2 →N 2 +2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

Approach to equilibrium in high energy heavy ion collisions

International Nuclear Information System (INIS)

Zimanyi, J.

1981-01-01

With the aim to clarify somewhat the question of equilibration in the following we investigate the approach to equilibrium of particle composition and momentum distribution of the particles within the firecloud formed in the central collision of energetic heavy ions. (orig.)

Comparing semi-analytic particle tagging and hydrodynamical simulations of the Milky Way's stellar halo

Science.gov (United States)

Cooper, Andrew P.; Cole, Shaun; Frenk, Carlos S.; Le Bret, Theo; Pontzen, Andrew

2017-08-01

Particle tagging is an efficient, but approximate, technique for using cosmological N-body simulations to model the phase-space evolution of the stellar populations predicted, for example, by a semi-analytic model of galaxy formation. We test the technique developed by Cooper et al. (which we call stings here) by comparing particle tags with stars in a smooth particle hydrodynamic (SPH) simulation. We focus on the spherically averaged density profile of stars accreted from satellite galaxies in a Milky Way (MW)-like system. The stellar profile in the SPH simulation can be recovered accurately by tagging dark matter (DM) particles in the same simulation according to a prescription based on the rank order of particle binding energy. Applying the same prescription to an N-body version of this simulation produces a density profile differing from that of the SPH simulation by ≲10 per cent on average between 1 and 200 kpc. This confirms that particle tagging can provide a faithful and robust approximation to a self-consistent hydrodynamical simulation in this regime (in contradiction to previous claims in the literature). We find only one systematic effect, likely due to the collisionless approximation, namely that massive satellites in the SPH simulation are disrupted somewhat earlier than their collisionless counterparts. In most cases, this makes remarkably little difference to the spherically averaged distribution of their stellar debris. We conclude that, for galaxy formation models that do not predict strong baryonic effects on the present-day DM distribution of MW-like galaxies or their satellites, differences in stellar halo predictions associated with the treatment of star formation and feedback are much more important than those associated with the dynamical limitations of collisionless particle tagging.

Program BETA for simulation of particle decays and reactions

International Nuclear Information System (INIS)

Takhtamyshev, G.G.; Merkulova, T.A.

1997-01-01

Program BETA is designed for simulation of particle decays and reactions. The program also produces integration over the phase space and decay rate or the reaction cross section are calculated as a result of such integration. At the simulation process the adaptive random number generator SMART may be used, what is found to be useful for some difficult cases

Augmenting Sand Simulation Environments through Subdivision and Particle Refinement

Science.gov (United States)

Clothier, M.; Bailey, M.

2012-12-01

Recent advances in computer graphics and parallel processing hardware have provided disciplines with new methods to evaluate and visualize data. These advances have proven useful for earth and planetary scientists as many researchers are using this hardware to process large amounts of data for analysis. As such, this has provided opportunities for collaboration between computer graphics and the earth sciences. Through collaboration with the Oregon Space Grant and IGERT Ecosystem Informatics programs, we are investigating techniques for simulating the behavior of sand. We are also collaborating with the Jet Propulsion Laboratory's (JPL) DARTS Lab to exchange ideas and gain feedback on our research. The DARTS Lab specializes in simulation of planetary vehicles, such as the Mars rovers. Their simulations utilize a virtual "sand box" to test how a planetary vehicle responds to different environments. Our research builds upon this idea to create a sand simulation framework so that planetary environments, such as the harsh, sandy regions on Mars, are more fully realized. More specifically, we are focusing our research on the interaction between a planetary vehicle, such as a rover, and the sand beneath it, providing further insight into its performance. Unfortunately, this can be a computationally complex problem, especially if trying to represent the enormous quantities of sand particles interacting with each other. However, through the use of high-performance computing, we have developed a technique to subdivide areas of actively participating sand regions across a large landscape. Similar to a Level of Detail (LOD) technique, we only subdivide regions of a landscape where sand particles are actively participating with another object. While the sand is within this subdivision window and moves closer to the surface of the interacting object, the sand region subdivides into smaller regions until individual sand particles are left at the surface. As an example, let's say

Fully resolved simulations of expansion waves propagating into particle beds

Science.gov (United States)

Marjanovic, Goran; Hackl, Jason; Annamalai, Subramanian; Jackson, Thomas; Balachandar, S.

2017-11-01

There is a tremendous amount of research that has been done on compression waves and shock waves moving over particles but very little concerning expansion waves. Using 3-D direct numerical simulations, this study will explore expansion waves propagating into fully resolved particle beds of varying volume fractions and geometric arrangements. The objectives of these simulations are as follows: 1) To fully resolve all (1-way coupled) forces on the particles in a time varying flow and 2) to verify state-of-the-art drag models for such complex flows. We will explore a range of volume fractions, from very low ones that are similar to single particle flows, to higher ones where nozzling effects are observed between neighboring particles. Further, we will explore two geometric arrangements: body centered cubic and face centered cubic. We will quantify the effects that volume fraction and geometric arrangement plays on the drag forces and flow fields experienced by the particles. These results will then be compared to theoretical predictions from a model based on the generalized Faxen's theorem. This work was supported in part by the U.S. Department of Energy under the Predictive Science Academic Alliance Program, under Contract No. DE-NA0002378.

Using a Spreadsheet Scroll Bar to Solve Equilibrium Concentrations

Science.gov (United States)

Raviolo, Andres

2012-01-01

A simple, conceptual method is described for using the spreadsheet scroll bar to find the composition of a system at chemical equilibrium. Simulation of any kind of chemical equilibrium can be carried out using this method, and the effects of different disturbances can be predicted. This simulation, which can be used in general chemistry…

Achieving Radiation Tolerance through Non-Equilibrium Grain Boundary Structures.

Science.gov (United States)

Vetterick, Gregory A; Gruber, Jacob; Suri, Pranav K; Baldwin, Jon K; Kirk, Marquis A; Baldo, Pete; Wang, Yong Q; Misra, Amit; Tucker, Garritt J; Taheri, Mitra L

2017-09-25

Many methods used to produce nanocrystalline (NC) materials leave behind non-equilibrium grain boundaries (GBs) containing excess free volume and higher energy than their equilibrium counterparts with identical 5 degrees of freedom. Since non-equilibrium GBs have increased amounts of both strain and free volume, these boundaries may act as more efficient sinks for the excess interstitials and vacancies produced in a material under irradiation as compared to equilibrium GBs. The relative sink strengths of equilibrium and non-equilibrium GBs were explored by comparing the behavior of annealed (equilibrium) and as-deposited (non-equilibrium) NC iron films on irradiation. These results were coupled with atomistic simulations to better reveal the underlying processes occurring on timescales too short to capture using in situ TEM. After irradiation, NC iron with non-equilibrium GBs contains both a smaller number density of defect clusters and a smaller average defect cluster size. Simulations showed that excess free volume contribute to a decreased survival rate of point defects in cascades occurring adjacent to the GB and that these boundaries undergo less dramatic changes in structure upon irradiation. These results suggest that non-equilibrium GBs act as more efficient sinks for defects and could be utilized to create more radiation tolerant materials in future.

Structuring energy supply and demand networks in a general equilibrium model to simulate global warming control strategies

International Nuclear Information System (INIS)

Hamilton, S.; Veselka, T.D.; Cirillo, R.R.

1991-01-01

Global warming control strategies which mandate stringent caps on emissions of greenhouse forcing gases can substantially alter a country's demand, production, and imports of energy products. Although there is a large degree of uncertainty when attempting to estimate the potential impact of these strategies, insights into the problem can be acquired through computer model simulations. This paper presents one method of structuring a general equilibrium model, the ENergy and Power Evaluation Program/Global Climate Change (ENPEP/GCC), to simulate changes in a country's energy supply and demand balance in response to global warming control strategies. The equilibrium model presented in this study is based on the principle of decomposition, whereby a large complex problem is divided into a number of smaller submodules. Submodules simulate energy activities and conversion processes such as electricity production. These submodules are linked together to form an energy supply and demand network. Linkages identify energy and fuel flows among various activities. Since global warming control strategies can have wide reaching effects, a complex network was constructed. The network represents all energy production, conversion, transportation, distribution, and utilization activities. The structure of the network depicts interdependencies within and across economic sectors and was constructed such that energy prices and demand responses can be simulated. Global warming control alternatives represented in the network include: (1) conservation measures through increased efficiency; and (2) substitution of fuels that have high greenhouse gas emission rates with fuels that have lower emission rates. 6 refs., 4 figs., 4 tabs

A mixed finite element method for particle simulation in lasertron

International Nuclear Information System (INIS)

Le Meur, G.

1987-03-01

A particle simulation code is being developed with the aim to treat the motion of charged particles in electromagnetic devices, such as Lasertron. The paper describes the use of mixed finite element methods in computing the field components, without derivating them from scalar or vector potentials. Graphical results are shown

A mixed finite element method for particle simulation in Lasertron

International Nuclear Information System (INIS)

Le Meur, G.

1987-01-01

A particle simulation code is being developed with the aim to treat the motion of charged particles in electromagnetic devices, such as Lasertron. The paper describes the use of mixed finite element methods in computing the field components, without derivating them from scalar or vector potentials. Graphical results are shown

The performance of simulated annealing in parameter estimation for vapor-liquid equilibrium modeling

Directory of Open Access Journals (Sweden)

A. Bonilla-Petriciolet

2007-03-01

Full Text Available In this paper we report the application and evaluation of the simulated annealing (SA optimization method in parameter estimation for vapor-liquid equilibrium (VLE modeling. We tested this optimization method using the classical least squares and error-in-variable approaches. The reliability and efficiency of the data-fitting procedure are also considered using different values for algorithm parameters of the SA method. Our results indicate that this method, when properly implemented, is a robust procedure for nonlinear parameter estimation in thermodynamic models. However, in difficult problems it still can converge to local optimums of the objective function.

Numerical simulation of the motion of charged suspended particle in multi-phase flow

Energy Technology Data Exchange (ETDEWEB)

Abd Elkhalek, M M [Nuclear Research Center-Atomic Energy Authority, Cairo (Egypt)

1997-12-31

A method for computing numerical simulation of the motion of charged suspended particle in multi-phase flow between two-long parallel plates is described in detail. The equation of motion of a suspended particle was suggested by closkin. The equations of motion are reduced to ordinary differential equations by similarity transformations and solved numerically by using Runge-Kutta method. The trajectories of particles are calculated by integrating the equation of motion of a single particle. Numerical solutions of the resulting ordinary differential equations provide velocity distributions for both fluid and solid phases and density distributions for the solid. The present simulation requires some empirical parameters concerning the collision of the particles with the wall. Some typical results for both fluid and particle phases and density distributions of the particles are presented graphically. 4 figs.

Numerical Simulation of the Motion of Charged Suspended Particle in Multi-Phase Flow

International Nuclear Information System (INIS)

Abd-El Khalek, M.M.

1998-01-01

A method for computing Numerical simulation of the motion of charged suspended particle in multi-phase flow between two-long parallel plates is described in detail. The equation of motion of a suspended particle was suggested by Closkin. The equations of motion are reduced to ordinary differential equations by similarity transformations and solved numerically by using the Runge-Kutta method. The trajectories of particles are calculated by integrating the equation of motion of a single particle. Numerical solutions of the resulting ordinary differential equations provide velocity distributions for both fluid and solid phases and density distributions for the solid. The present simulation requires some empirical parameters concerning the collision of the particles with the wall. Some typical results for both fluid and particle phases and density distributions of the particles are presented graphically

Dissolution of uranium and plutonium particles: simulations using the Mercer equation

International Nuclear Information System (INIS)

Cowan, C.E.; Jenne, E.A.

1983-10-01

There is a need to be able to predict the amount of plutonium that will be in solution at a given time from dissolution of particles in order to better predict the environmental behavior and possible adverse effects of plutonium spills. The equation developed by Mercer (1967) to simulate the dissolution of particles in lungs was parameterized and used to simulate the dissolution of a population of plutonium or uranium particles in the soil. Parameter values for the size distribution of particles in soil, and the density of the particles were found; however, values for the shape factors, and the dissolution rate were virtually non-existent. The calculated mass dissolved was most sensitive to the median diameter of the population of particles and least sensitive to the geometric standard deviation. A given percent change in the shape parameter and the dissolution rate resulted in approximately an equal percent change in the mass dissolved. Provided that the population of particles follows a log-normal distribution, the particles are homogeneous in composition and the dissolution can be represented by first-order kinetics, this equation can probably be applied with slight modification to estimate the mass dissolved at a given time. 66 references, 7 figures, 4 tables

Research-Based Design and Development of a Simulation of Liquid-Vapor Equilibrium

Science.gov (United States)

Akaygun, Sevil; Jones, Loretta L.

2013-01-01

Helping learners to visualize the structures and dynamics of particles through the use of technology is challenging. Animations and simulations can be difficult for learners to interpret and can even lead to new misconceptions. A systematic approach to development based on the findings of cognitive science was used to design, develop, and evaluate…

Mathematical simulation of cascade-probabilistic functions for charged particles

International Nuclear Information System (INIS)

Kupchishin, A.A.; Kupchishin, A.I.; Smygaleva, T.A.

1998-01-01

Analytical expressions for cascade-probabilistic functions (CPF) for electrons, protons, α-particles and ions with taking into account energy losses are received. Mathematical analysis of these functions is carried out and main properties of function are determined. Algorithms of CPF are developed and their computer calculation were conducted. Regularities in behavior of function in dependence on initial particles energy, atomic number and registration depth are established. Book is intended to specialists on mathematical simulation of radiation defects, solid state physics, elementary particle physics and applied mathematics. There are 3 chapters in the book: 1. Cascade-probabilistic functions for electrons; 2. CPF for protons and α-particles; 3. CPF with taking unto account energy losses of ions. (author)

Particle Simulation of Fractional Diffusion Equations

KAUST Repository

Allouch, Samer

2017-07-12

This work explores different particle-based approaches to the simulation of one-dimensional fractional subdiffusion equations in unbounded domains. We rely on smooth particle approximations, and consider four methods for estimating the fractional diffusion term. The first method is based on direct differentiation of the particle representation, it follows the Riesz definition of the fractional derivative and results in a non-conservative scheme. The other three methods follow the particle strength exchange (PSE) methodology and are by construction conservative, in the sense that the total particle strength is time invariant. The first PSE algorithm is based on using direct differentiation to estimate the fractional diffusion flux, and exploiting the resulting estimates in an integral representation of the divergence operator. Meanwhile, the second one relies on the regularized Riesz representation of the fractional diffusion term to derive a suitable interaction formula acting directly on the particle representation of the diffusing field. A third PSE construction is considered that exploits the Green\\'s function of the fractional diffusion equation. The performance of all four approaches is assessed for the case of a one-dimensional diffusion equation with constant diffusivity. This enables us to take advantage of known analytical solutions, and consequently conduct a detailed analysis of the performance of the methods. This includes a quantitative study of the various sources of error, namely filtering, quadrature, domain truncation, and time integration, as well as a space and time self-convergence analysis. These analyses are conducted for different values of the order of the fractional derivatives, and computational experiences are used to gain insight that can be used for generalization of the present constructions.

Particle Simulation of Fractional Diffusion Equations

KAUST Repository

Allouch, Samer; Lucchesi, Marco; Maî tre, O. P. Le; Mustapha, K. A.; Knio, Omar

2017-01-01

This work explores different particle-based approaches to the simulation of one-dimensional fractional subdiffusion equations in unbounded domains. We rely on smooth particle approximations, and consider four methods for estimating the fractional diffusion term. The first method is based on direct differentiation of the particle representation, it follows the Riesz definition of the fractional derivative and results in a non-conservative scheme. The other three methods follow the particle strength exchange (PSE) methodology and are by construction conservative, in the sense that the total particle strength is time invariant. The first PSE algorithm is based on using direct differentiation to estimate the fractional diffusion flux, and exploiting the resulting estimates in an integral representation of the divergence operator. Meanwhile, the second one relies on the regularized Riesz representation of the fractional diffusion term to derive a suitable interaction formula acting directly on the particle representation of the diffusing field. A third PSE construction is considered that exploits the Green's function of the fractional diffusion equation. The performance of all four approaches is assessed for the case of a one-dimensional diffusion equation with constant diffusivity. This enables us to take advantage of known analytical solutions, and consequently conduct a detailed analysis of the performance of the methods. This includes a quantitative study of the various sources of error, namely filtering, quadrature, domain truncation, and time integration, as well as a space and time self-convergence analysis. These analyses are conducted for different values of the order of the fractional derivatives, and computational experiences are used to gain insight that can be used for generalization of the present constructions.

PEPT: An invaluable tool for 3-D particle tracking and CFD simulation verification in hydrocyclone studies

Directory of Open Access Journals (Sweden)

Hoffmann Alex C.

2013-05-01

Full Text Available Particle tracks in a hydrocyclone generated both experimentally by positron emission particle tracking (PEPT and numerically with Eulerian-Lagranian CFD have been studied and compared. A hydrocyclone with a cylinder-on-cone design was used in this study, the geometries used in the CFD simulations and in the experiments being identical. It is shown that it is possible to track a fast-moving particle in a hydrocyclone using PEPT with high temporal and spatial resolutions. The numerical 3-D particle trajectories were generated using the Large Eddy Simulation (LES turbulence model for the fluid and Lagrangian particle tracking for the particles. The behaviors of the particles were analyzed in detail and were found to be consistent between experiments and CFD simulations. The tracks of the particles are discussed and related to the fluid flow field visualized in the CFD simulations using the cross-sectional static pressure distribution.

Clustering and phase behaviour of attractive active particles with hydrodynamics.

Science.gov (United States)

Navarro, Ricard Matas; Fielding, Suzanne M

2015-10-14

We simulate clustering, phase separation and hexatic ordering in a monolayered suspension of active squirming disks subject to an attractive Lennard-Jones-like pairwise interaction potential, taking hydrodynamic interactions between the particles fully into account. By comparing the hydrodynamic case with counterpart simulations for passive and active Brownian particles, we elucidate the relative roles of self-propulsion, interparticle attraction, and hydrodynamic interactions in determining clustering and phase behaviour. Even in the presence of an attractive potential, we find that hydrodynamic interactions strongly suppress the motility induced phase separation that might a priori have been expected in a highly active suspension. Instead, we find only a weak tendency for the particles to form stringlike clusters in this regime. At lower activities we demonstrate phase behaviour that is broadly equivalent to that of the counterpart passive system at low temperatures, characterized by regimes of gas-liquid, gas-solid and liquid-solid phase coexistence. In this way, we suggest that a dimensionless quantity representing the level of activity relative to the strength of attraction plays the role of something like an effective non-equilibrium temperature, counterpart to the (dimensionless) true thermodynamic temperature in the passive system. However there are also some important differences from the equilibrium case, most notably with regards the degree of hexatic ordering, which we discuss carefully.

Particle Tracking and Simulation on the .NET Framework

International Nuclear Information System (INIS)

Nishimura, Hiroshi; Scarvie, Tom

2006-01-01

Particle tracking and simulation studies are becoming increasingly complex. In addition to the use of more sophisticated graphics, interactive scripting is becoming popular. Compatibility with different control systems requires network and database capabilities. It is not a trivial task to fulfill all the various requirements without sacrificing runtime performance. We evaluated the effectiveness of the .NET framework by converting a C++ simulation code to C. The portability to other platforms is mentioned in terms of Mono

Lattice Boltzmann Simulation of Collision between 2D Circular Particles Suspension in Couette Flow

Directory of Open Access Journals (Sweden)

Li-Zhong Huang

2013-01-01

Full Text Available Collision between 2D circular particles suspension in Couette flow is simulated by using multiple-relaxation-time based lattice Boltzmann and direct forcing/fictitious domain method in this paper. The patterns of particle collisions are simulated and analyzed in detail by changing the velocity of top and bottom walls in the Couette flow. It can be seen from the simulation results that, while the velocity is large enough, the number of collisions between particles will change little as this velocity varies.

Water Flow Simulation using Smoothed Particle Hydrodynamics (SPH)

Science.gov (United States)

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

2014-01-01

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

Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation

International Nuclear Information System (INIS)

Orozco, Gustavo A.; Nieto-Draghi, Carlos; Lachet, Veronique; Mackie, Allan D.

2014-01-01

Using molecular simulation techniques such as Monte Carlo (MC) and molecular dynamics (MD), we present several simulation results of thermodynamic and transport properties for primary, secondary and tertiary amines. These calculations are based on a recently proposed force field for amines that follows the Anisotropic United Atom approach (AUA). Different amine molecules have been studied, including n-Butylamine, di-n-Butylamine, tri-n-Butylamine and 1,4-Butanediamine for primary, secondary, tertiary and multi-functional amines respectively. For the transport properties, we have calculated the viscosity coefficients as a function of temperature using the isothermal-isobaric (NPT) ensemble. In the case of the pure components, we have investigated different thermodynamic properties using NVT Gibbs ensemble simulations such as liquid-vapor phase equilibrium diagrams, vaporization enthalpies, vapor pressures, normal boiling points, critical temperatures and critical densities. We have also calculated the excess enthalpies for water-n-Butylamine and n-heptane-n-Butylamine mixtures using Monte Carlo simulations in the NPT ensemble. In addition, we present the calculation of liquid-vapor surface tensions of n-Butylamine using a two-phase NVT simulation as well as the radial distribution functions. Finally, we have investigated the physical Henry constants of nitrous oxide (N 2 O) and nitrogen (N 2 ) in an aqueous solutions of n-Butylamine. In general, we found a good agreement between the available experimental information and our simulation results for all the studied properties, ratifying the predictive capability of the AUA force field for amines. (authors)

Direct Lagrangian tracking simulations of particles in vertically-developing atmospheric clouds

Science.gov (United States)

Onishi, Ryo; Kunishima, Yuichi

2017-11-01

We have been developing the Lagrangian Cloud Simulator (LCS), which follows the so-called Euler-Lagrangian framework, where flow motion and scalar transportations (i.e., temperature and humidity) are computed with the Euler method and particle motion with the Lagrangian method. The LCS simulation considers the hydrodynamic interaction between approaching particles for robust collision detection. This leads to reliable simulations of collision growth of cloud droplets. Recently the activation process, in which aerosol particles become tiny liquid droplets, has been implemented in the LCS. The present LCS can therefore consider the whole warm-rain precipitation processes -activation, condensation, collision and drop precipitation. In this talk, after briefly introducing the LCS, we will show kinematic simulations using the LCS for quasi-one dimensional domain, i.e., vertically elongated 3D domain. They are compared with one-dimensional kinematic simulations using a spectral-bin cloud microphysics scheme, which is based on the Euler method. The comparisons show fairly good agreement with small discrepancies, the source of which will be presented. The Lagrangian statistics, obtained for the first time for the vertical domain, will be the center of discussion. This research was supported by MEXT as ``Exploratory Challenge on Post-K computer'' (Frontiers of Basic Science: Challenging the Limits).

Application of State Quantization-Based Methods in HEP Particle Transport Simulation

Science.gov (United States)

Santi, Lucio; Ponieman, Nicolás; Jun, Soon Yung; Genser, Krzysztof; Elvira, Daniel; Castro, Rodrigo

2017-10-01

Simulation of particle-matter interactions in complex geometries is one of the main tasks in high energy physics (HEP) research. An essential aspect of it is an accurate and efficient particle transportation in a non-uniform magnetic field, which includes the handling of volume crossings within a predefined 3D geometry. Quantized State Systems (QSS) is a family of numerical methods that provides attractive features for particle transportation processes, such as dense output (sequences of polynomial segments changing only according to accuracy-driven discrete events) and lightweight detection and handling of volume crossings (based on simple root-finding of polynomial functions). In this work we present a proof-of-concept performance comparison between a QSS-based standalone numerical solver and an application based on the Geant4 simulation toolkit, with its default Runge-Kutta based adaptive step method. In a case study with a charged particle circulating in a vacuum (with interactions with matter turned off), in a uniform magnetic field, and crossing up to 200 volume boundaries twice per turn, simulation results showed speedups of up to 6 times in favor of QSS while it being 10 times slower in the case with zero volume boundaries.

Theoretical and Computational Investigation of Periodically Focused Intense Charged-Particle Beams

Energy Technology Data Exchange (ETDEWEB)

Chen, Chiping [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Plasma Science and Fusion Center

2013-06-26

The purpose of this report is to summarize results of theoretical and computational investigations of periodically focused intense charged-particle beams in parameter regimes relevant to the development of advanced high-brightness, high-power accelerators for high-energy physics research. The breakthroughs and highlights in our research in the period from April 1, 2010 to March 30, 2013 were: a) Theory and simulation of adiabatic thermal Child-Langmuir flow; b) Particle-in-cell simulations of adiabatic thermal beams in periodic solenoidal focusing field; c)Dynamics of charged particles in an adiabatic thermal beam equilibrium in a periodic solenoidal focusing field; d) Training of undergraduate researchers and graduate student in accelerator and beam physics. A brief introduction and summary is presented. Detailed descriptions of research results are provided in an appendix of publications at the end of the report.

Nonlinear dynamics aspects of particle accelerators. Proceedings

Energy Technology Data Exchange (ETDEWEB)

Jowett, J M; Turner, S; Month, M

1986-01-01

These proceedings contain the lectures presented at the named winter school. They deal with the application of dynamical systems to accelerator theory. Especially considered are the statistical description of charged-beam plasmas, integrable and nonintegrable Hamiltonian systems, single particle dynamics and nonlinear resonances in circular accelerators, nonlinear dynamics aspects of modern storage rings, nonlinear beam-beam resonances, synchro-betatron resonances, observations of the beam-beam interactions, the dynamics of the beam-beam interactions, beam-beam simulations, the perturbation method in nonlinear dynamics, theories of statistical equilibrium in electron-positron storage rings, nonlinear dissipative phenomena in electron storage rings, the dynamical aperture, the transition to chaos for area-preserving maps, special processors for particle tracking, algorithms for tracking of charged particles in circular accelerators, the breakdown of stability, and a personal perspective of nonlinear dynamics. (HSI).

Large shear deformation of particle gels studied by Brownian Dynamics simulations

NARCIS (Netherlands)

Rzepiela, A.A.; Opheusden, van J.H.J.; Vliet, van T.

2004-01-01

Brownian Dynamics (BD) simulations have been performed to study structure and rheology of particle gels under large shear deformation. The model incorporates soft spherical particles, and reversible flexible bond formation. Two different methods of shear deformation are discussed, namely affine and

Sensitivity of Particle Size in Discrete Element Method to Particle Gas Method (DEM_PGM) Coupling in Underbody Blast Simulations

Science.gov (United States)

2016-06-12

Particle Size in Discrete Element Method to Particle Gas Method (DEM_PGM) Coupling in Underbody Blast Simulations Venkatesh Babu, Kumar Kulkarni, Sanjay...buried in soil viz., (1) coupled discrete element & particle gas methods (DEM-PGM) and (2) Arbitrary Lagrangian-Eulerian (ALE), are investigated. The...DEM_PGM and identify the limitations/strengths compared to the ALE method. Discrete Element Method (DEM) can model individual particle directly, and

Particle-in-cell simulations of collisionless magnetic reconnection with a non-uniform guide field

International Nuclear Information System (INIS)

Wilson, F.; Neukirch, T.; Harrison, M. G.; Hesse, M.; Stark, C. R.

2016-01-01

Results are presented of a first study of collisionless magnetic reconnection starting from a recently found exact nonlinear force-free Vlasov–Maxwell equilibrium. The initial state has a Harris sheet magnetic field profile in one direction and a non-uniform guide field in a second direction, resulting in a spatially constant magnetic field strength as well as a constant initial plasma density and plasma pressure. It is found that the reconnection process initially resembles guide field reconnection, but that a gradual transition to anti-parallel reconnection happens as the system evolves. The time evolution of a number of plasma parameters is investigated, and the results are compared with simulations starting from a Harris sheet equilibrium and a Harris sheet plus constant guide field equilibrium.

Modeling of particle mixing in the atmosphere

International Nuclear Information System (INIS)

Zhu, Shupeng

2015-01-01

This thesis presents a newly developed size-composition resolved aerosol model (SCRAM), which is able to simulate the dynamics of externally-mixed particles in the atmosphere, and evaluates its performance in three-dimensional air-quality simulations. The main work is split into four parts. First, the research context of external mixing and aerosol modelling is introduced. Secondly, the development of the SCRAM box model is presented along with validation tests. Each particle composition is defined by the combination of mass-fraction sections of its chemical components or aggregates of components. The three main processes involved in aerosol dynamic (nucleation, coagulation, condensation/ evaporation) are included in SCRAM. The model is first validated by comparisons with published reference solutions for coagulation and condensation/evaporation of internally-mixed particles. The particle mixing state is investigated in a 0-D simulation using data representative of air pollution at a traffic site in Paris. The relative influence on the mixing state of the different aerosol processes and of the algorithm used to model condensation/evaporation (dynamic evolution or bulk equilibrium between particles and gas) is studied. Then, SCRAM is integrated into the Polyphemus air quality platform and used to conduct simulations over Greater Paris during the summer period of 2009. This evaluation showed that SCRAM gives satisfactory results for both PM2.5/PM10 concentrations and aerosol optical depths, as assessed from comparisons to observations. Besides, the model allows us to analyze the particle mixing state, as well as the impact of the mixing state assumption made in the modelling on particle formation, aerosols optical properties, and cloud condensation nuclei activation. Finally, two simulations are conducted during the winter campaign of MEGAPOLI (Megacities: Emissions, urban, regional and Global Atmospheric Pollution and climate effects, and Integrated tools for

Non-equilibrium properties of Josephson critical current in Nb-based three terminal superconducting tunnel devices

International Nuclear Information System (INIS)

Ammendola, G.; Parlato, L.; Peluso, G.; Pepe, G.

1998-01-01

Tunnel quasi-particle injection into a superconducting film provides useful information on the non-equilibrium state inside the perturbed superconductor as well as on the potential application to electronic devices. Three terminal injector-detector superconducting devices have a long history in non-equilibrium superconductivity. In the recent past non-equilibrium phenomena have attracted again considerable attention because of many superconducting based detectors involve processes substantially non-equilibrium in nature. The possibility of using a stacked double tunnel junction to study the influence of non-equilibrium superconductivity on the Josephson critical current is now considered. An experimental study of the effect of quasi-particle injection on the Josephson current both in steady-state and pulsed experiments down to T=1.2 K is presented using 3 terminal Nb-based stacked double tunnel devices. The feasibility of a new class of particle detectors based on the direct measurement of the change in the Josephson current following the absorption of a X-ray quantum is also discussed in terms of non-equilibrium theories. (orig.)

Simulations and measurements of coupling impedance for modern particle accelerator devices

CERN Document Server

AUTHOR|(CDS)2158523; Biancacci, Nicolò; Mostacci, Andrea

In this document it has been treated the study of the coupling impedance in modern devices, already installed or not, in different particle accelerators. In the specific case: • For a device in-phase of project, several simulations for impedance calculation have been done. • For a component already realized and used, measurements of coupling impedance value have been done. Simulations are used to determine the impact of the interconnect between to magnets, designed for the future particle accelerator FCC, on the overall impedance of the machine which is about 100 km long. In particular has been done a check between theory, simulations and measurements of components already built, allowing a better and deeper study of the component we have analysed. Controls that probably will be helpful to have a clear guideline in future works. The measurements instead concern in an existing component that was already used in LHC, the longest particle accelerator ever realised on the planet, 27 km long. The coupling impe...

Optimized Loading for Particle-in-cell Gyrokinetic Simulations

International Nuclear Information System (INIS)

Lewandowski, J.L.V.

2004-01-01

The problem of particle loading in particle-in-cell gyrokinetic simulations is addressed using a quadratic optimization algorithm. Optimized loading in configuration space dramatically reduces the short wavelength modes in the electrostatic potential that are partly responsible for the non-conservation of total energy; further, the long wavelength modes are resolved with good accuracy. As a result, the conservation of energy for the optimized loading is much better that the conservation of energy for the random loading. The method is valid for any geometry and can be coupled to optimization algorithms in velocity space

Value for money in particle-mesh plasma simulations

International Nuclear Information System (INIS)

Eastwood, J.W.

1976-01-01

The established particle-mesh method of simulating a collisionless plasma is discussed. Problems are outlined, and it is stated that given constraints on mesh size and particle number, the only way to adjust the compromise between dispersive forces, collision time and heating time is by altering the force calculating cycle. In 'value for money', schemes, matching of parts of the force calculation cycle is optimized. Interparticle forces are considered. Optimized combinations of elements of the force calculation cycle are compared. Following sections cover the dispersion relation, and comparisons with other schemes. (U.K.)

A physics-motivated Centroidal Voronoi Particle domain decomposition method

Energy Technology Data Exchange (ETDEWEB)

Fu, Lin, E-mail: lin.fu@tum.de; Hu, Xiangyu Y., E-mail: xiangyu.hu@tum.de; Adams, Nikolaus A., E-mail: nikolaus.adams@tum.de

2017-04-15

In this paper, we propose a novel domain decomposition method for large-scale simulations in continuum mechanics by merging the concepts of Centroidal Voronoi Tessellation (CVT) and Voronoi Particle dynamics (VP). The CVT is introduced to achieve a high-level compactness of the partitioning subdomains by the Lloyd algorithm which monotonically decreases the CVT energy. The number of computational elements between neighboring partitioning subdomains, which scales the communication effort for parallel simulations, is optimized implicitly as the generated partitioning subdomains are convex and simply connected with small aspect-ratios. Moreover, Voronoi Particle dynamics employing physical analogy with a tailored equation of state is developed, which relaxes the particle system towards the target partition with good load balance. Since the equilibrium is computed by an iterative approach, the partitioning subdomains exhibit locality and the incremental property. Numerical experiments reveal that the proposed Centroidal Voronoi Particle (CVP) based algorithm produces high-quality partitioning with high efficiency, independently of computational-element types. Thus it can be used for a wide range of applications in computational science and engineering.

Hydrodynamic Capture and Release of Passively Driven Particles by Active Particles Under Hele-Shaw Flows

Science.gov (United States)

Mishler, Grant; Tsang, Alan Cheng Hou; Pak, On Shun

2018-03-01

The transport of active and passive particles plays central roles in diverse biological phenomena and engineering applications. In this paper, we present a theoretical investigation of a system consisting of an active particle and a passive particle in a confined micro-fluidic flow. The introduction of an external flow is found to induce the capture of the passive particle by the active particle via long-range hydrodynamic interactions among the particles. This hydrodynamic capture mechanism relies on an attracting stable equilibrium configuration formed by the particles, which occurs when the external flow intensity exceeds a certain threshold. We evaluate this threshold by studying the stability of the equilibrium configurations analytically and numerically. Furthermore, we study the dynamics of typical capture and non-capture events and characterize the basins of attraction of the equilibrium configurations. Our findings reveal a critical dependence of the hydrodynamic capture mechanism on the external flow intensity. Through adjusting the external flow intensity across the stability threshold, we demonstrate that the active particle can capture and release the passive particle in a controllable manner. Such a capture-and-release mechanism is desirable for biomedical applications such as the capture and release of therapeutic payloads by synthetic micro-swimmers in targeted drug delivery.

Equilibrium shoreface profiles

DEFF Research Database (Denmark)

Aagaard, Troels; Hughes, Michael G

2017-01-01

Large-scale coastal behaviour models use the shoreface profile of equilibrium as a fundamental morphological unit that is translated in space to simulate coastal response to, for example, sea level oscillations and variability in sediment supply. Despite a longstanding focus on the shoreface...... profile and its relevance to predicting coastal response to changing environmental conditions, the processes and dynamics involved in shoreface equilibrium are still not fully understood. Here, we apply a process-based empirical sediment transport model, combined with morphodynamic principles to provide......; there is no tuning or calibration and computation times are short. It is therefore easily implemented with repeated iterations to manage uncertainty....

Coupling motion of colloidal particles in quasi-two-dimensional confinement

International Nuclear Information System (INIS)

Ma, Jun; Jing, Guangyin

2014-01-01

The Brownian motion of colloidal particles in quasi-two-dimensional (q2D) confinement displays a distinct kinetic character from that in bulk. Here we experimentally report dynamic coupling motion of Brownian particles in a relatively long process (∼100 h), which displays a quasi-equilibrium state in the q2D system. In the quasi-equilibrium state, the q2D confinement results in the coupling of particle motions, which slowly damps the motion and interaction of particles until the final equilibrium state is reached. The process of approaching the equilibrium is a random relaxation of a many-body interaction system of Brownian particles. As the relaxation proceeds for ∼100 h, the system reaches the equilibrium state in which the energy gained by the particles from the stochastic collision in the whole system is counteracted by the dissipative energy resulting from the collision. The relaxation time of this stochastic q2D system is 17.7 h. The theory is developed to explain coupling motions of Brownian particles in q2D confinement. (paper)

Implementing particle-in-cell plasma simulation code on the BBN TC2000

International Nuclear Information System (INIS)

Sturtevant, J.E.; Maccabe, A.B.

1990-01-01

The BBN TC2000 is a multiple instruction, multiple data (MIMD) machine that combines a physically distributed memory with a logically shared memory programming environment using the unique Butterfly switch. Particle-In-Cell (PIC) plasma simulations model the interaction of charged particles with electric and magnetic fields. This paper describes the implementation of both a 1-D electrostatic and a 2 1/2-D electromagnetic PIC (particle-in-cell) plasma simulation code on a BBN TC2000. Performance is compared to implementations of the same code on the shared memory Sequent Balance and distributed memory Intel iPSC hypercube

Simulating water hammer with corrective smoothed particle method

NARCIS (Netherlands)

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

2012-01-01

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

A general concurrent algorithm for plasma particle-in-cell simulation codes

International Nuclear Information System (INIS)

Liewer, P.C.; Decyk, V.K.

1989-01-01

We have developed a new algorithm for implementing plasma particle-in-cell (PIC) simulation codes on concurrent processors with distributed memory. This algorithm, named the general concurrent PIC algorithm (GCPIC), has been used to implement an electrostatic PIC code on the 33-node JPL Mark III Hypercube parallel computer. To decompose at PIC code using the GCPIC algorithm, the physical domain of the particle simulation is divided into sub-domains, equal in number to the number of processors, such that all sub-domains have roughly equal numbers of particles. For problems with non-uniform particle densities, these sub-domains will be of unequal physical size. Each processor is assigned a sub-domain and is responsible for updating the particles in its sub-domain. This algorithm has led to a a very efficient parallel implementation of a well-benchmarked 1-dimensional PIC code. The dominant portion of the code, updating the particle positions and velocities, is nearly 100% efficient when the number of particles is increased linearly with the number of hypercube processors used so that the number of particles per processor is constant. For example, the increase in time spent updating particles in going from a problem with 11,264 particles run on 1 processor to 360,448 particles on 32 processors was only 3% (parallel efficiency of 97%). Although implemented on a hypercube concurrent computer, this algorithm should also be efficient for PIC codes on other parallel architectures and for large PIC codes on sequential computers where part of the data must reside on external disks. copyright 1989 Academic Press, Inc

Neutron scattering on equilibrium and nonequilibrium phonons, excitons and polaritons

International Nuclear Information System (INIS)

Broude, V.L.; Sheka, E.F.

1978-01-01

A number of problems of solid-state physics representing interest for neutron spectroscopy of future is considered. The development of the neutron inelastic scattering spectroscopy (neutron spectroscopy of equilibrium phonons) is discussed with application to nuclear dynamics of crystals in the thermodynamic equilibrium. The results of high-flux neutron source experiments on molecular crystals are presented. The advantages of neutron inelastic scattering over optical spectroscopy are discussed. The spectroscopy of quasi-equilibrium and non-equilibrium quasi-particles is discussed. In particular, the neutron scattering on polaritons, excitons in thermal equilibrium and production of light-excitons are considered. The problem of the possibility of such experiments is elucidated

Simulating Sand Behavior through Terrain Subdivision and Particle Refinement

Science.gov (United States)

Clothier, M.

2013-12-01

Advances in computer graphics, GPUs, and parallel processing hardware have provided researchers with new methods to visualize scientific data. In fact, these advances have spurred new research opportunities between computer graphics and other disciplines, such as Earth sciences. Through collaboration, Earth and planetary scientists have benefited by using these advances in hardware technology to process large amounts of data for visualization and analysis. At Oregon State University, we are collaborating with the Oregon Space Grant and IGERT Ecosystem Informatics programs to investigate techniques for simulating the behavior of sand. In addition, we have also been collaborating with the Jet Propulsion Laboratory's DARTS Lab to exchange ideas on our research. The DARTS Lab specializes in the simulation of planetary vehicles, such as the Mars rovers. One aspect of their work is testing these vehicles in a virtual "sand box" to test their performance in different environments. Our research builds upon this idea to create a sand simulation framework to allow for more complex and diverse environments. As a basis for our framework, we have focused on planetary environments, such as the harsh, sandy regions on Mars. To evaluate our framework, we have used simulated planetary vehicles, such as a rover, to gain insight into the performance and interaction between the surface sand and the vehicle. Unfortunately, simulating the vast number of individual sand particles and their interaction with each other has been a computationally complex problem in the past. However, through the use of high-performance computing, we have developed a technique to subdivide physically active terrain regions across a large landscape. To achieve this, we only subdivide terrain regions where sand particles are actively participating with another object or force, such as a rover wheel. This is similar to a Level of Detail (LOD) technique, except that the density of subdivisions are determined by

Equilibrium dynamical correlations in the Toda chain and other integrable models

Science.gov (United States)

Kundu, Aritra; Dhar, Abhishek

2016-12-01

We investigate the form of equilibrium spatiotemporal correlation functions of conserved quantities in the Toda lattice and in other integrable models. From numerical simulations we find that the correlations satisfy ballistic scaling with a remarkable collapse of data from different times. We examine special limiting choices of parameter values, for which the Toda lattice tends to either the harmonic chain or the equal mass hard-particle gas. In both these limiting cases, one can obtain the correlations exactly and we find excellent agreement with the direct Toda simulation results. We also discuss a transformation to "normal mode" variables, as commonly done in hydrodynamic theory of nonintegrable systems, and find that this is useful, to some extent, even for the integrable system. The striking differences between the Toda chain and a truncated version, expected to be nonintegrable, are pointed out.

The equilibrium response to doubling atmospheric CO2

International Nuclear Information System (INIS)

Mitchell, J.F.B.

1990-01-01

The equilibrium response of climate to increased atmospheric carbon dioxide as simulated by general circulation models is assessed. Changes that are physically plausible are summarized, along with an indication of the confidence attributable to those changes. The main areas of uncertainty are highlighted. They include: equilibrium experiments with mixed-layer oceans focusing on temperature, precipitation, and soil moisture; equilibrium studies with dynamical ocean-atmosphere models; results deduced from equilibrium CO 2 experiments; and priorities for future research to improve atmosphere models

Particle-in-Cell Laser-Plasma Simulation on Xeon Phi Coprocessors

OpenAIRE

Surmin, I. A.; Bastrakov, S. I.; Efimenko, E. S.; Gonoskov, A. A.; Korzhimanov, A. V.; Meyerov, I. B.

2015-01-01

This paper concerns development of a high-performance implementation of the Particle-in-Cell method for plasma simulation on Intel Xeon Phi coprocessors. We discuss suitability of the method for Xeon Phi architecture and present our experience of porting and optimization of the existing parallel Particle-in-Cell code PICADOR. Direct porting with no code modification gives performance on Xeon Phi close to 8-core CPU on a benchmark problem with 50 particles per cell. We demonstrate step-by-step...

Particle-in-cell simulations on spontaneous thermal magnetic field fluctuations

Energy Technology Data Exchange (ETDEWEB)

Simões, F. J. R. Jr.; Pavan, J. [Instituto de Física e Matemática, UFPel, Pelotas, RS (Brazil); Gaelzer, R.; Ziebell, L. F. [Instituto de Física, UFRGS, Porto Alegre, RS (Brazil); Yoon, P. H. [Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742 (United States)

2013-10-15

In this paper an electromagnetic particle code is used to investigate the spontaneous thermal emission. Specifically we perform particle-in-cell simulations employing a non-relativistic isotropic Maxwellian particle distribution to show that thermal fluctuations are related to the origin of spontaneous magnetic field fluctuation. These thermal fluctuations can become seed for further amplification mechanisms and thus be considered at the origin of the cosmological magnetic field, at microgauss levels. Our numerical results are in accordance with theoretical results presented in the literature.

Simulation and scaling analysis of a spherical particle-laden blast wave

Science.gov (United States)

Ling, Y.; Balachandar, S.

2018-05-01

A spherical particle-laden blast wave, generated by a sudden release of a sphere of compressed gas-particle mixture, is investigated by numerical simulation. The present problem is a multiphase extension of the classic finite-source spherical blast-wave problem. The gas-particle flow can be fully determined by the initial radius of the spherical mixture and the properties of gas and particles. In many applications, the key dimensionless parameters, such as the initial pressure and density ratios between the compressed gas and the ambient air, can vary over a wide range. Parametric studies are thus performed to investigate the effects of these parameters on the characteristic time and spatial scales of the particle-laden blast wave, such as the maximum radius the contact discontinuity can reach and the time when the particle front crosses the contact discontinuity. A scaling analysis is conducted to establish a scaling relation between the characteristic scales and the controlling parameters. A length scale that incorporates the initial pressure ratio is proposed, which is able to approximately collapse the simulation results for the gas flow for a wide range of initial pressure ratios. This indicates that an approximate similarity solution for a spherical blast wave exists, which is independent of the initial pressure ratio. The approximate scaling is also valid for the particle front if the particles are small and closely follow the surrounding gas.

Simulation and scaling analysis of a spherical particle-laden blast wave

Science.gov (United States)

Ling, Y.; Balachandar, S.

2018-02-01

A spherical particle-laden blast wave, generated by a sudden release of a sphere of compressed gas-particle mixture, is investigated by numerical simulation. The present problem is a multiphase extension of the classic finite-source spherical blast-wave problem. The gas-particle flow can be fully determined by the initial radius of the spherical mixture and the properties of gas and particles. In many applications, the key dimensionless parameters, such as the initial pressure and density ratios between the compressed gas and the ambient air, can vary over a wide range. Parametric studies are thus performed to investigate the effects of these parameters on the characteristic time and spatial scales of the particle-laden blast wave, such as the maximum radius the contact discontinuity can reach and the time when the particle front crosses the contact discontinuity. A scaling analysis is conducted to establish a scaling relation between the characteristic scales and the controlling parameters. A length scale that incorporates the initial pressure ratio is proposed, which is able to approximately collapse the simulation results for the gas flow for a wide range of initial pressure ratios. This indicates that an approximate similarity solution for a spherical blast wave exists, which is independent of the initial pressure ratio. The approximate scaling is also valid for the particle front if the particles are small and closely follow the surrounding gas.

Thermodynamic equilibrium and heavy particles near a black hole

Energy Technology Data Exchange (ETDEWEB)

Zeldovich, Ya B [AN SSSR, Moscow

1976-02-23

The purpose of this letter is to point out, that thermodynamic equilibrium in general relativity corresponds to T(r)=Tsub(infinity)g/sub 00/sup(-1/2)=Tsub(infinity)..sqrt..(r/(r-rsub(g))). The last expression is written for a static non-rotating (Schwarzschild) black hole.

Electronic equilibrium as a function of depth in tissue from cobalt-60 point source exposures

International Nuclear Information System (INIS)

Myrick, J.A.

1994-08-01

The Nuclear Regulatory Commission has set the basic criteria for assessing skin dose stemming from hot particle contaminations. Compliance with 10 CFR 20.101 requires that exposure to the skin be evaluated over a 1 cm 2 area at a depth of 0.007 cm. Skin exposure can arise from both the beta and gamma components of radioactive particles and gamma radiation can contribute significantly to skin doses. The gamma component of dose increases dramatically when layers of protective clothing are interposed between the hot particle source and the skin, and in cases where the hot particle is large in comparison to the range of beta particles. Once the protective clothing layer is thicker than the maximum range of the beta particles, skin dose is due solely to gamma radiation. Charged particle equilibrium is not established at shallow depths. The degree of electronic equilibrium establishment must be assessed for shallow doses to prevent the over-assessment of skin dose because conventional fluence-to-dose conversion factors are not applicable. To assess the effect of electronic equilibrium, selected thicknesses of tissue equivalent material were interposed between radiochromic dye film and a 60 Co hot particle source and dose was measured as a function of depth. These measured values were then compared to models which are used to calculate charged particle equilibrium. The Miller-Reece model was found to agree closely with the experimental data while the Lantz-Lambert model overestimated dose at shallow depths

Adiabatic out-of-equilibrium solutions to the Boltzmann equation in warm inflation

Science.gov (United States)

Bastero-Gil, Mar; Berera, Arjun; Ramos, Rudnei O.; Rosa, João G.

2018-02-01

We show that, in warm inflation, the nearly constant Hubble rate and temperature lead to an adiabatic evolution of the number density of particles interacting with the thermal bath, even if thermal equilibrium cannot be maintained. In this case, the number density is suppressed compared to the equilibrium value but the associated phase-space distribution retains approximately an equilibrium form, with a smaller amplitude and a slightly smaller effective temperature. As an application, we explicitly construct a baryogenesis mechanism during warm inflation based on the out-of-equilibrium decay of particles in such an adiabatically evolving state. We show that this generically leads to small baryon isocurvature perturbations, within the bounds set by the Planck satellite. These are correlated with the main adiabatic curvature perturbations but exhibit a distinct spectral index, which may constitute a smoking gun for baryogenesis during warm inflation. Finally, we discuss the prospects for other applications of adiabatically evolving out-of-equilibrium states.

Exploring Chemical Equilibrium with Poker Chips: A General Chemistry Laboratory Exercise

Science.gov (United States)

Bindel, Thomas H.

2012-01-01

A hands-on laboratory exercise at the general chemistry level introduces students to chemical equilibrium through a simulation that uses poker chips and rate equations. More specifically, the exercise allows students to explore reaction tables, dynamic chemical equilibrium, equilibrium constant expressions, and the equilibrium constant based on…

Ventilation rate in equilibrium factor measurements with solid state nuclear track detectors (SSNTD)

International Nuclear Information System (INIS)

Gil, L.R.; Leitao, R.M.S.; Marques, A.; Rivera, A.

1994-08-01

Ventilation rate values are calculated from track density measurements in solid state nuclear track detectors (SSNTD), both when ventilation is the main cause of radioactive disequilibrium in radon progeny and when it shares importance with other agents. The method consists in exposing a SSNTD of high intrinsic efficiency (CR-39) in filtered and unfiltered conditions and, in addition, covered with a thin Aluminium foil, to stop alpha particles from 218 Po and 222 Rn. No calibrations are required but, when necessary, independent measurements of the loss rates of radioactivity to aerosol and to walls have to perform. Ventilation rates depend upon geometry detection efficiencies for alpha particles, here obtained by Monte Carlo simulation, taking into account the space distribution of emission positions. This may lead to sizeable corrections in ventilation and equilibrium factor values. Since geometric detection efficiencies depend upon alpha-particle ranges in air, the influences of barometric variables are also discussed. (author). 7 refs

Simulating variable source problems via post processing of individual particle tallies

International Nuclear Information System (INIS)

Bleuel, D.L.; Donahue, R.J.; Ludewigt, B.A.; Vujic, J.

2000-01-01

Monte Carlo is an extremely powerful method of simulating complex, three dimensional environments without excessive problem simplification. However, it is often time consuming to simulate models in which the source can be highly varied. Similarly difficult are optimization studies involving sources in which many input parameters are variable, such as particle energy, angle, and spatial distribution. Such studies are often approached using brute force methods or intelligent guesswork. One field in which these problems are often encountered is accelerator-driven Boron Neutron Capture Therapy (BNCT) for the treatment of cancers. Solving the reverse problem of determining the best neutron source for optimal BNCT treatment can be accomplished by separating the time-consuming particle-tracking process of a full Monte Carlo simulation from the calculation of the source weighting factors which is typically performed at the beginning of a Monte Carlo simulation. By post-processing these weighting factors on a recorded file of individual particle tally information, the effect of changing source variables can be realized in a matter of seconds, instead of requiring hours or days for additional complete simulations. By intelligent source biasing, any number of different source distributions can be calculated quickly from a single Monte Carlo simulation. The source description can be treated as variable and the effect of changing multiple interdependent source variables on the problem's solution can be determined. Though the focus of this study is on BNCT applications, this procedure may be applicable to any problem that involves a variable source

Numerical simulation of microstructure formation of suspended particles in magnetorheological fluids

International Nuclear Information System (INIS)

Ido, Y; Inagaki, T; Yamaguchi, T

2010-01-01

Microstructure formation of magnetic particles and nonmagnetic particles in magnetorheological (MR) fluids is investigated using the particle method simulation based on simplified Stokesian dynamics. Spherical nonmagnetic particles are rearranged in the field direction due to the formation of magnetic particles in chain-like clusters. Cluster formation of spherocylindrical magnetic particles forces spherical nonmagnetic particles to arrange in the direction of the field. In contrast, the spherocylindrical nonmagnetic particles, with an aspect ratio of two or three, are not sufficiently rearranged in the field direction by cluster formation of spherical magnetic particles. Even after cluster formation in the presence of a magnetic field, the uniformity of distribution of particles on the plane perpendicular to the field direction shows very little change. However, the deviation of uniformity in particle distribution is reduced when the volume fraction of magnetic particles is the same as that of nonmagnetic particles.

Parallel pic plasma simulation through particle decomposition techniques

International Nuclear Information System (INIS)

Briguglio, S.; Vlad, G.; Di Martino, B.; Naples, Univ. 'Federico II'

1998-02-01

Particle-in-cell (PIC) codes are among the major candidates to yield a satisfactory description of the detail of kinetic effects, such as the resonant wave-particle interaction, relevant in determining the transport mechanism in magnetically confined plasmas. A significant improvement of the simulation performance of such codes con be expected from parallelization, e.g., by distributing the particle population among several parallel processors. Parallelization of a hybrid magnetohydrodynamic-gyrokinetic code has been accomplished within the High Performance Fortran (HPF) framework, and tested on the IBM SP2 parallel system, using a 'particle decomposition' technique. The adopted technique requires a moderate effort in porting the code in parallel form and results in intrinsic load balancing and modest inter processor communication. The performance tests obtained confirm the hypothesis of high effectiveness of the strategy, if targeted towards moderately parallel architectures. Optimal use of resources is also discussed with reference to a specific physics problem [it

Ice crystallization in ultrafine water-salt aerosols: nucleation, ice-solution equilibrium, and internal structure.

Science.gov (United States)

Hudait, Arpa; Molinero, Valeria

2014-06-04

Atmospheric aerosols have a strong influence on Earth's climate. Elucidating the physical state and internal structure of atmospheric aqueous aerosols is essential to predict their gas and water uptake, and the locus and rate of atmospherically important heterogeneous reactions. Ultrafine aerosols with sizes between 3 and 15 nm have been detected in large numbers in the troposphere and tropopause. Nanoscopic aerosols arising from bubble bursting of natural and artificial seawater have been identified in laboratory and field experiments. The internal structure and phase state of these aerosols, however, cannot yet be determined in experiments. Here we use molecular simulations to investigate the phase behavior and internal structure of liquid, vitrified, and crystallized water-salt ultrafine aerosols with radii from 2.5 to 9.5 nm and with up to 10% moles of ions. We find that both ice crystallization and vitrification of the nanodroplets lead to demixing of pure water from the solutions. Vitrification of aqueous nanodroplets yields nanodomains of pure low-density amorphous ice in coexistence with vitrified solute rich aqueous glass. The melting temperature of ice in the aerosols decreases monotonically with an increase of solute fraction and decrease of radius. The simulations reveal that nucleation of ice occurs homogeneously at the subsurface of the water-salt nanoparticles. Subsequent ice growth yields phase-segregated, internally mixed, aerosols with two phases in equilibrium: a concentrated water-salt amorphous mixture and a spherical cap-like ice nanophase. The surface of the crystallized aerosols is heterogeneous, with ice and solution exposed to the vapor. Free energy calculations indicate that as the concentration of salt in the particles, the advance of the crystallization, or the size of the particles increase, the stability of the spherical cap structure increases with respect to the alternative structure in which a core of ice is fully surrounded by

Inertial particle focusing in serpentine channels on a centrifugal platform

Science.gov (United States)

Shamloo, Amir; Mashhadian, Ali

2018-01-01

Inertial particle focusing as a powerful passive method is widely used in diagnostic test devices. It is common to use a curved channel in this approach to achieve particle focusing through balancing of the secondary flow drag force and the inertial lift force. Here, we present a focusing device on a disk based on the interaction of secondary flow drag force, inertial lift force, and centrifugal forces to focus particles. By choosing a channel whose cross section has a low aspect ratio, the mixing effect of the secondary flow becomes negligible. To calculate inertial lift force, which is exerted on the particle from the fluid, the interaction between the fluid and particle is investigated accurately through implementation of 3D Direct Numerical Solution (DNS) method. The particle focusing in three serpentine channels with different corner angles of 75°, 85°, and 90° is investigated for three polystyrene particles with diameters of 8 μm, 9.9 μm, and 13 μm. To show the simulation reliability, the results obtained from the simulations of two examples, namely, particle focusing and centrifugal platform, are verified against experimental counterparts. The effects of angular velocity of disk on the fluid velocity and on the focusing parameters are studied. Fluid velocity in a channel with corner angle of 75° is greater than two other channels. Furthermore, the particle equilibrium positions at the cross section of channel are obtained at the outlet. There are two equilibrium positions located at the centers of the long walls. Finally, the effect of particle density on the focusing length is investigated. A particle with a higher density and larger diameter is focused in a shorter length of the channel compared to its counterpart with a lower density and shorter diameter. The channel with a corner angle of 90° has better focusing efficiency compared to other channels. This design focuses particles without using any pump or sheath flow. Inertial particle focusing

Curvature-induced microswarming and clustering of self-propelled particles

Science.gov (United States)

Bruss, Isaac; Glotzer, Sharon

Non-equilibrium active matter systems exhibit many unique phenomena, such as motility-induced phase separation and swarming. However, little is known about how these behaviors depend on the geometry of the environment. To answer this question, we use Brownian dynamics simulations to study the effects of Gaussian curvature on self-propelled particles by confining them to the surface of a sphere. We find that a modest amount of curvature promotes phase separation by altering the shape of a cluster's boundary. Alternatively, particles on surfaces of high curvature experience reduced phase separation and instead form microswarms, where particles share a common orbit. We show that this novel flocking behavior is distinct from other previously studied examples, in that it is not explicitly incorporated into our model through Vicsek-like alignment rules nor torques. Rather, we find that microswarms emerge solely due to the geometric link between orientation and velocity, a property exclusive to surfaces with non-zero Gaussian curvature. These findings reveal the important role of local environment on the global emergent behavior of non-equilibrium systems. Center for Bio-Inspired Engineering (DOE Award # DE-SC0000989).

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

How did Marine Isotope Stage 3 and Last Glacial Maximum climates differ? – Perspectives from equilibrium simulations

Directory of Open Access Journals (Sweden)

C. J. Van Meerbeeck

2009-03-01

Full Text Available Dansgaard-Oeschger events occurred frequently during Marine Isotope Stage 3 (MIS3, as opposed to the following MIS2 period, which included the Last Glacial Maximum (LGM. Transient climate model simulations suggest that these abrupt warming events in Greenland and the North Atlantic region are associated with a resumption of the Thermohaline Circulation (THC from a weak state during stadials to a relatively strong state during interstadials. However, those models were run with LGM, rather than MIS3 boundary conditions. To quantify the influence of different boundary conditions on the climates of MIS3 and LGM, we perform two equilibrium climate simulations with the three-dimensional earth system model LOVECLIM, one for stadial, the other for interstadial conditions. We compare them to the LGM state simulated with the same model. Both climate states are globally 2°C warmer than LGM. A striking feature of our MIS3 simulations is the enhanced Northern Hemisphere seasonality, July surface air temperatures being 4°C warmer than in LGM. Also, despite some modification in the location of North Atlantic deep water formation, deep water export to the South Atlantic remains unaffected. To study specifically the effect of orbital forcing, we perform two additional sensitivity experiments spun up from our stadial simulation. The insolation difference between MIS3 and LGM causes half of the 30–60° N July temperature anomaly (+6°C. In a third simulation additional freshwater forcing halts the Atlantic THC, yielding a much colder North Atlantic region (−7°C. Comparing our simulation with proxy data, we find that the MIS3 climate with collapsed THC mimics stadials over the North Atlantic better than both control experiments, which might crudely estimate interstadial climate. These results suggest that freshwater forcing is necessary to return climate from warm interstadials to cold stadials during MIS3. This changes our perspective, making the stadial

Multiple time-scale methods in particle simulations of plasmas

International Nuclear Information System (INIS)

Cohen, B.I.

1985-01-01

This paper surveys recent advances in the application of multiple time-scale methods to particle simulation of collective phenomena in plasmas. These methods dramatically improve the efficiency of simulating low-frequency kinetic behavior by allowing the use of a large timestep, while retaining accuracy. The numerical schemes surveyed provide selective damping of unwanted high-frequency waves and preserve numerical stability in a variety of physics models: electrostatic, magneto-inductive, Darwin and fully electromagnetic. The paper reviews hybrid simulation models, the implicitmoment-equation method, the direct implicit method, orbit averaging, and subcycling

Large eddy simulation modeling of particle-laden flows in complex terrain

Science.gov (United States)

Salesky, S.; Giometto, M. G.; Chamecki, M.; Lehning, M.; Parlange, M. B.

2017-12-01

The transport, deposition, and erosion of heavy particles over complex terrain in the atmospheric boundary layer is an important process for hydrology, air quality forecasting, biology, and geomorphology. However, in situ observations can be challenging in complex terrain due to spatial heterogeneity. Furthermore, there is a need to develop numerical tools that can accurately represent the physics of these multiphase flows over complex surfaces. We present a new numerical approach to accurately model the transport and deposition of heavy particles in complex terrain using large eddy simulation (LES). Particle transport is represented through solution of the advection-diffusion equation including terms that represent gravitational settling and inertia. The particle conservation equation is discretized in a cut-cell finite volume framework in order to accurately enforce mass conservation. Simulation results will be validated with experimental data, and numerical considerations required to enforce boundary conditions at the surface will be discussed. Applications will be presented in the context of snow deposition and transport, as well as urban dispersion.

Charged particle equilibrium corrections for photon sources from 400 keV to 1.4 MeV

Science.gov (United States)

Vasudevan, Latha

Lack of charged particle equilibrium (CPE) has practical importance in radiological health protection, in nuclear medicine, and radiobiology where small radioactive point sources irradiate the human body accidentally or may be introduced into the body for diagnostic, therapeutic, or analytical purposes. The absorbed dose under CPE is readily calculated from knowledge of the photon energy fluence and mass-absorption coefficient of the material. When estimating absorbed dose rates at points close to the source, the primary radiation field varies appreciably over the region within the range of secondary particles. Under such conditions, CPE does not exist and prediction of absorbed dose becomes difficult. However, if one applies correction factors for non-CPE conditions, absorbed dose rates can be calculated fairly easily. In this dissertation, a CPE model was developed for non-CPE conditions to predict the fraction of charged particle equilibrium (GammaCPE) attained in a water medium for point sources of energies in the range from 400 keV to 1.4 MeV using EGS4-DOSRZ Monte Carlo calculation. A new methodology to calculate absorbed dose and kerma along the central axis of the cylindrical phantom was presented and the results were found to be in excellent agreement with published values. In order to corroborate with the EGS4-DOSRZ calculation, another model based on the Klein-Nishina single scattering cross section was developed to quantify the GammaCPE attained in water for point sources. A CPE path length coefficient (mu cm-1) was found for each photon energy and compared with published values. This coefficient was used to determine dose rates averaged over 1 cm2 at depths that are of interest in skin dose exposures. Experimental measurements of CPE were carried out for a Co-60 point source using GAFCHROMICRTM MD-55 film (1990) as the dosimetry media. The films were read using a document scanner. Dose rates obtained using the scanner method were compared with those

Free energy and phase equilibria for the restricted primitive model of ionic fluids from Monte Carlo simulations

International Nuclear Information System (INIS)

Orkoulas, G.; Panagiotopoulos, A.Z.

1994-01-01

In this work, we investigate the liquid--vapor phase transition of the restricted primitive model of ionic fluids. We show that at the low temperatures where the phase transition occurs, the system cannot be studied by conventional molecular simulation methods because convergence to equilibrium is slow. To accelerate convergence, we propose cluster Monte Carlo moves capable of moving more than one particle at a time. We then address the issue of charged particle transfers in grand canonical and Gibbs ensemble Monte Carlo simulations, for which we propose a biased particle insertion/destruction scheme capable of sampling short interparticle distances. We compute the chemical potential for the restricted primitive model as a function of temperature and density from grand canonical Monte Carlo simulations and the phase envelope from Gibbs Monte Carlo simulations. Our calculated phase coexistence curve is in agreement with recent results of Caillol obtained on the four-dimensional hypersphere and our own earlier Gibbs ensemble simulations with single-ion transfers, with the exception of the critical temperature, which is lower in the current calculations. Our best estimates for the critical parameters are T * c =0.053, ρ * c =0.025. We conclude with possible future applications of the biased techniques developed here for phase equilibrium calculations for ionic fluids

A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: proton binding of carboxylated latex particles as a case study.

Science.gov (United States)

Madurga, Sergio; Rey-Castro, Carlos; Pastor, Isabel; Vilaseca, Eudald; David, Calin; Garcés, Josep Lluís; Puy, Jaume; Mas, Francesc

2011-11-14

In this paper, we present a computer simulation study of the ion binding process at an ionizable surface using a semi-grand canonical Monte Carlo method that models the surface as a discrete distribution of charged and neutral functional groups in equilibrium with explicit ions modelled in the context of the primitive model. The parameters of the simulation model were tuned and checked by comparison with experimental titrations of carboxylated latex particles in the presence of different ionic strengths of monovalent ions. The titration of these particles was analysed by calculating the degree of dissociation of the latex functional groups vs. pH curves at different background salt concentrations. As the charge of the titrated surface changes during the simulation, a procedure to keep the electroneutrality of the system is required. Here, two approaches are used with the choice depending on the ion selected to maintain electroneutrality: counterion or coion procedures. We compare and discuss the difference between the procedures. The simulations also provided a microscopic description of the electrostatic double layer (EDL) structure as a function of pH and ionic strength. The results allow us to quantify the effect of the size of the background salt ions and of the surface functional groups on the degree of dissociation. The non-homogeneous structure of the EDL was revealed by plotting the counterion density profiles around charged and neutral surface functional groups. © 2011 American Institute of Physics

The theory and simulation of relativistic electron beam transport in the ion-focused regime

International Nuclear Information System (INIS)

Swanekamp, S.B.; Holloway, J.P.; Kammash, T.; Gilgenbach, R.M.

1992-01-01

Several recent experiments involving relativistic electron beam (REB) transport in plasma channels show two density regimes for efficient transport; a low-density regime known as the ion-focused regime (IFR) and a high-pressure regime. The results obtained in this paper use three separate models to explain the dependency of REB transport efficiency on the plasma density in the IFR. Conditions for efficient beam transport are determined by examining equilibrium solutions of the Vlasov--Maxwell equations under conditions relevant to IFR transport. The dynamic force balance required for efficient IFR transport is studied using the particle-in-cell (PIC) method. These simulations provide new insight into the transient beam front physics as well as the dynamic approach to IFR equilibrium. Nonlinear solutions to the beam envelope are constructed to explain oscillations in the beam envelope observed in the PIC simulations but not contained in the Vlasov equilibrium analysis. A test particle analysis is also developed as a method to visualize equilibrium solutions of the Vlasov equation. This not only provides further insight into the transport mechanism but also illustrates the connections between the three theories used to describe IFR transport. Separately these models provide valuable information about transverse beam confinement; together they provide a clear physical understanding of REB transport in the IFR

Influence of arc current and pressure on non-chemical equilibrium air arc behavior

Science.gov (United States)

Yi, WU; Yufei, CUI; Jiawei, DUAN; Hao, SUN; Chunlin, WANG; Chunping, NIU

2018-01-01

The influence of arc current and pressure on the non-chemical equilibrium (non-CE) air arc behavior of a nozzle structure was investigated based on the self-consistent non-chemical equilibrium model. The arc behavior during both the arc burning and arc decay phases were discussed at different currents and different pressures. We also devised the concept of a non-equilibrium parameter for a better understanding of non-CE effects. During the arc burning phase, the increasing current leads to a decrease of the non-equilibrium parameter of the particles in the arc core, while the increasing pressure leads to an increase of the non-equilibrium parameter of the particles in the arc core. During the arc decay phase, the non-CE effect will decrease by increasing the arc burning current and the nozzle pressure. Three factors together—convection, diffusion and chemical reactions—influence non-CE behavior.

Non-equilibrium many body dynamics

International Nuclear Information System (INIS)

Creutz, M.; Gyulassy, M.

1997-01-01

This Riken BNL Research Center Symposium on Non-Equilibrium Many Body Physics was held on September 23-25, 1997 as part of the official opening ceremony of the Center at Brookhaven National Lab. A major objective of theoretical work at the center is to elaborate on the full spectrum of strong interaction physics based on QCD, including the physics of confinement and chiral symmetry breaking, the parton structure of hadrons and nuclei, and the phenomenology of ultra-relativistic nuclear collisions related to the up-coming experiments at RHIC. The opportunities and challenges of nuclear and particle physics in this area naturally involve aspects of the many body problem common to many other fields. The aim of this symposium was to find common theoretical threads in the area of non-equilibrium physics and modern transport theories. The program consisted of invited talks on a variety topics from the fields of atomic, condensed matter, plasma, astrophysics, cosmology, and chemistry, in addition to nuclear and particle physics. Separate abstracts have been indexed into the database for contributions to this workshop

Non-equilibrium many body dynamics

Energy Technology Data Exchange (ETDEWEB)

Creutz, M.; Gyulassy, M.

1997-09-22

This Riken BNL Research Center Symposium on Non-Equilibrium Many Body Physics was held on September 23-25, 1997 as part of the official opening ceremony of the Center at Brookhaven National Lab. A major objective of theoretical work at the center is to elaborate on the full spectrum of strong interaction physics based on QCD, including the physics of confinement and chiral symmetry breaking, the parton structure of hadrons and nuclei, and the phenomenology of ultra-relativistic nuclear collisions related to the up-coming experiments at RHIC. The opportunities and challenges of nuclear and particle physics in this area naturally involve aspects of the many body problem common to many other fields. The aim of this symposium was to find common theoretical threads in the area of non-equilibrium physics and modern transport theories. The program consisted of invited talks on a variety topics from the fields of atomic, condensed matter, plasma, astrophysics, cosmology, and chemistry, in addition to nuclear and particle physics. Separate abstracts have been indexed into the database for contributions to this workshop.

DYNECHARM++: a toolkit to simulate coherent interactions of high-energy charged particles in complex structures

Science.gov (United States)

Bagli, Enrico; Guidi, Vincenzo

2013-08-01

A toolkit for the simulation of coherent interactions between high-energy charged particles and complex crystal structures, called DYNECHARM++ has been developed. The code has been written in C++ language taking advantage of this object-oriented programing method. The code is capable to evaluating the electrical characteristics of complex atomic structures and to simulate and track the particle trajectory within them. Calculation method of electrical characteristics based on their expansion in Fourier series has been adopted. Two different approaches to simulate the interaction have been adopted, relying on the full integration of particle trajectories under the continuum potential approximation and on the definition of cross-sections of coherent processes. Finally, the code has proved to reproduce experimental results and to simulate interaction of charged particles with complex structures.

Numerical Simulation and Experimental Investigation of Multi-function Micro-plasma Jet and Alumina Particle Behaviour

Directory of Open Access Journals (Sweden)

Liu Gu

2016-01-01

Full Text Available Turbulent flow in multi-function micro-plasma spray, as well as the trajectories and state-changing course of alumina particles in the plasma jet were simulated. The distribution of temperature and velocity of the plasma jet and in-flight alumina particles is discussed. Calculations show that particles are heated and accelerated sufficiently by the plasma flame due to a longer travel time than that of external injection system, therefore, possess higher temperature and velocity. Alumina particles temperature and velocity increase rapidly along the jet axis at the initial stage, but then decrease gradually. The velocity and surface temperature of in-flight alumina particles are measured by Spray Watch-2i system. The velocity and surface temperature of alumina particles measured agree well with the simulation results, confirming that the simulation model is suitable for the prediction of the turbulent flow and the particle characteristics, which also reveals the superiority of the plasma spray gun in this multi-function micro-plasma spraying system.