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Sample records for equilibrium particle simulation

  1. Equilibrium magnetization and microstructure of the system of superparamagnetic interacting particles: numerical simulation

    CERN Document Server

    Pshenichnikov, A F

    2000-01-01

    The Monte Carlo method is used to study the equilibrium magnetization of a 3D system of superparamagnetic particles taking into account the steric and dipole-dipole interparticle interactions. Two types of systems are considered: magnetic fluids and solidified ferrocolloids containing randomly spatially distributed particles with negligible energy of magnetic anisotropy. The results of numerical simulations confirm the universality of Langevin susceptibility as a main dimensionless parameter determining the influence of interparticle interactions on the magnetization of the system for moderate values of the aggregation parameter. The obtained results are in good agreement with theoretical and experimental data. At large values of the aggregation parameter, the clustering of particles in magnetic fluids is observed resulting in a reduction of their magnetization as compared to solidified systems. It is shown that the magnetization of solidified systems can be well described by the modified effective field appr...

  2. Equilibrium magnetization and microstructure of the system of superparamagnetic interacting particles: numerical simulation

    International Nuclear Information System (INIS)

    Pshenichnikov, A.F.; Mekhonoshin, V.V.

    2000-01-01

    The Monte Carlo method is used to study the equilibrium magnetization of a 3D system of superparamagnetic particles taking into account the steric and dipole-dipole interparticle interactions. Two types of systems are considered: magnetic fluids and solidified ferrocolloids containing randomly spatially distributed particles with negligible energy of magnetic anisotropy. The results of numerical simulations confirm the universality of Langevin susceptibility as a main dimensionless parameter determining the influence of interparticle interactions on the magnetization of the system for moderate values of the aggregation parameter. The obtained results are in good agreement with theoretical and experimental data. At large values of the aggregation parameter, the clustering of particles in magnetic fluids is observed resulting in a reduction of their magnetization as compared to solidified systems. It is shown that the magnetization of solidified systems can be well described by the modified effective field approximation within the whole investigated range of parameters

  3. Pre-equilibrium complex particle emission

    International Nuclear Information System (INIS)

    Bĕták, E.

    2002-01-01

    Semi-classical (phenomenological) pre-equilibrium emission of clusters of nucleons (complex particles) such as deuterons, tritons, helions and α particles from reactions induced by light projectiles (nucleons to α’s) is addressed. The main attention is given to the hard components in the emission energetic spectra, which play an increasing role at incident energies above 20 MeV, and are currently attributed to a presence of some kind of pre-equilibrium processes. In addition, the mechanisms of cluster reactions show special features such as the competition between pickup and knockout processes and the contributions of several successive steps in the reaction. The main frame used here to illustrate the processes and interplays of the competing mechanisms of pre-equilibrium cluster formation and emission, namely the coalescence, pick-up and knock-out, is the pre-equilibrium exciton model. It obviously contains the process of clusterization itself as its organic part. The most important case of complex particles with the largest amount of experimental data is that of alpha emission, which therefore naturally attracts most of the attention and where the widest range of possible mechanisms is available on the market. The loosely bound ejectiles, on the other side, are usually not able to demonstrate all features of the whole spectrum of contributing mechanisms, but they are nevertheless an important link between the nucleon emission and the cluster one.

  4. Three-particle equilibrium correlations in dense hard-sphere fluids

    NARCIS (Netherlands)

    Haffmans, A.F.E.M.; Schepper, I.M. de; Michels, J.P.J.; Beijeren, H. van

    1988-01-01

    We performed molecular-dynamics simulation experiments for a hard-sphere fluid at four high densities and determined the spatial Fourier transform of the three-particle equilibrium correlation function with two of the three particles at contact.

  5. Radiation in Particle Simulations

    International Nuclear Information System (INIS)

    More, R.; Graziani, F.; Glosli, J.; Surh, M.

    2010-01-01

    Hot dense radiative (HDR) plasmas common to Inertial Confinement Fusion (ICF) and stellar interiors have high temperature (a few hundred eV to tens of keV), high density (tens to hundreds of g/cc) and high pressure (hundreds of megabars to thousands of gigabars). Typically, such plasmas undergo collisional, radiative, atomic and possibly thermonuclear processes. In order to describe HDR plasmas, computational physicists in ICF and astrophysics use atomic-scale microphysical models implemented in various simulation codes. Experimental validation of the models used to describe HDR plasmas are difficult to perform. Direct Numerical Simulation (DNS) of the many-body interactions of plasmas is a promising approach to model validation but, previous work either relies on the collisionless approximation or ignores radiation. We present four methods that attempt a new numerical simulation technique to address a currently unsolved problem: the extension of molecular dynamics to collisional plasmas including emission and absorption of radiation. The first method applies the Lienard-Weichert solution of Maxwell's equations for a classical particle whose motion is assumed to be known. The second method expands the electromagnetic field in normal modes (planewaves in a box with periodic boundary-conditions) and solves the equation for wave amplitudes coupled to the particle motion. The third method is a hybrid molecular dynamics/Monte Carlo (MD/MC) method which calculates radiation emitted or absorbed by electron-ion pairs during close collisions. The fourth method is a generalization of the third method to include small clusters of particles emitting radiation during close encounters: one electron simultaneously hitting two ions, two electrons simultaneously hitting one ion, etc. This approach is inspired by the virial expansion method of equilibrium statistical mechanics. Using a combination of these methods we believe it is possible to do atomic-scale particle simulations of

  6. Equilibrium sampling by reweighting nonequilibrium simulation trajectories.

    Science.gov (United States)

    Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

    2016-03-01

    Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.

  7. Neoclassical equilibrium in gyrokinetic simulations

    International Nuclear Information System (INIS)

    Garbet, X.; Dif-Pradalier, G.; Nguyen, C.; Sarazin, Y.; Grandgirard, V.; Ghendrih, Ph.

    2009-01-01

    This paper presents a set of model collision operators, which reproduce the neoclassical equilibrium and comply with the constraints of a full-f global gyrokinetic code. The assessment of these operators is based on an entropy variational principle, which allows one to perform a fast calculation of the neoclassical diffusivity and poloidal velocity. It is shown that the force balance equation is recovered at lowest order in the expansion parameter, the normalized gyroradius, hence allowing one to calculate correctly the radial electric field. Also, the conventional neoclassical transport and the poloidal velocity are reproduced in the plateau and banana regimes. The advantages and drawbacks of the various model operators are discussed in view of the requirements for neoclassical and turbulent transport.

  8. Computer simulations of equilibrium magnetization and microstructure in magnetic fluids

    Science.gov (United States)

    Rosa, A. P.; Abade, G. C.; Cunha, F. R.

    2017-09-01

    In this work, Monte Carlo and Brownian Dynamics simulations are developed to compute the equilibrium magnetization of a magnetic fluid under action of a homogeneous applied magnetic field. The particles are free of inertia and modeled as hard spheres with the same diameters. Two different periodic boundary conditions are implemented: the minimum image method and Ewald summation technique by replicating a finite number of particles throughout the suspension volume. A comparison of the equilibrium magnetization resulting from the minimum image approach and Ewald sums is performed by using Monte Carlo simulations. The Monte Carlo simulations with minimum image and lattice sums are used to investigate suspension microstructure by computing the important radial pair-distribution function go(r), which measures the probability density of finding a second particle at a distance r from a reference particle. This function provides relevant information on structure formation and its anisotropy through the suspension. The numerical results of go(r) are compared with theoretical predictions based on quite a different approach in the absence of the field and dipole-dipole interactions. A very good quantitative agreement is found for a particle volume fraction of 0.15, providing a validation of the present simulations. In general, the investigated suspensions are dominated by structures like dimmer and trimmer chains with trimmers having probability to form an order of magnitude lower than dimmers. Using Monte Carlo with lattice sums, the density distribution function g2(r) is also examined. Whenever this function is different from zero, it indicates structure-anisotropy in the suspension. The dependence of the equilibrium magnetization on the applied field, the magnetic particle volume fraction, and the magnitude of the dipole-dipole magnetic interactions for both boundary conditions are explored in this work. Results show that at dilute regimes and with moderate dipole

  9. Computing diffusivities from particle models out of equilibrium

    Science.gov (United States)

    Embacher, Peter; Dirr, Nicolas; Zimmer, Johannes; Reina, Celia

    2018-04-01

    A new method is proposed to numerically extract the diffusivity of a (typically nonlinear) diffusion equation from underlying stochastic particle systems. The proposed strategy requires the system to be in local equilibrium and have Gaussian fluctuations but it is otherwise allowed to undergo arbitrary out-of-equilibrium evolutions. This could be potentially relevant for particle data obtained from experimental applications. The key idea underlying the method is that finite, yet large, particle systems formally obey stochastic partial differential equations of gradient flow type satisfying a fluctuation-dissipation relation. The strategy is here applied to three classic particle models, namely independent random walkers, a zero-range process and a symmetric simple exclusion process in one space dimension, to allow the comparison with analytic solutions.

  10. 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....

  11. Inertial migrations of cylindrical particles in rectangular microchannels: Variations of equilibrium positions and equivalent diameters

    Science.gov (United States)

    Su, Jinghong; Chen, Xiaodong; Hu, Guoqing

    2018-03-01

    Inertial migration has emerged as an efficient tool for manipulating both biological and engineered particles that commonly exist with non-spherical shapes in microfluidic devices. There have been numerous studies on the inertial migration of spherical particles, whereas the non-spherical particles are still largely unexplored. Here, we conduct three-dimensional direct numerical simulations to study the inertial migration of rigid cylindrical particles in rectangular microchannels with different width/height ratios under the channel Reynolds numbers (Re) varying from 50 to 400. Cylindrical particles with different length/diameter ratios and blockage ratios are also concerned. Distributions of surface force with the change of rotation angle show that surface stresses acting on the particle end near the wall are the major contributors to the particle rotation. We obtain lift forces experienced by cylindrical particles at different lateral positions on cross sections of two types of microchannels at various Re. It is found that there are always four stable equilibrium positions on the cross section of a square channel, while the stable positions are two or four in a rectangular channel, depending on Re. By comparing the equilibrium positions of cylindrical particles and spherical particles, we demonstrate that the equivalent diameter of cylindrical particles monotonously increases with Re. Our work indicates the influence of a non-spherical shape on the inertial migration and can be useful for the precise manipulation of non-spherical particles.

  12. Quasi-particle states of electron systems out of equilibrium

    Czech Academy of Sciences Publication Activity Database

    Velický, B.; Kalvová, Anděla; Špička, Václav

    2007-01-01

    Roč. 75, č. 19 (2007), 195125/1-195125/9 ISSN 1098-0121 R&D Projects: GA ČR GA202/04/0585 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z10100521 Keywords : non-equilibrium * Green’s functions * quantum transport equations * quasi-particles Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.172, year: 2007

  13. Phase coexistence in thin liquid films stabilized by colloidal particles: equilibrium and non-equilibrium properties

    International Nuclear Information System (INIS)

    Blawzdziewicz, J.; Wajnryb, E.

    2005-01-01

    Phase equilibria between regions of different thickness in thin liquid films stabilized by colloidal particles are investigated using a quasi-two-dimensional thermodynamic formalism. Appropriate equilibrium conditions for the film tension, normal pressure, and chemical potential of the particles in the film are formulated, and it is shown that the relaxation of these parameters occurs consecutively on three distinct time scales. Film stratification is described quantitatively for a hard-sphere suspension using a Monte-Carlo method to evaluate thermodynamic equations of state. Coexisting phases are determined for systems in constrained- and full-equilibrium states that correspond to different stages of film relaxation. We also evaluated the effective viscosity coefficients for two-dimensional compressional and shear flows of a film and the self and collective mobility coefficients of the stabilizing particles. The hydrodynamic calculations were performed using a multiple-reflection representation of Stokes flow between two free surfaces. In this approach, the particle-laden film is equivalent to a periodic system of spheres with a unit cell that is much smaller in the transverse direction than in the lateral direction. (author)

  14. A measure for isotropy-equilibrium degree of a multi-particle system

    International Nuclear Information System (INIS)

    Liu Zhiqing; Li Runze; Xu Mingmei; Liu Lianshou

    2008-01-01

    Aiming at using sphericity as a tool to study the isotropy-equilibrium property of a multi-particle system, in particular the hadronic final state IFS produced in instanton-induced DIS events, we discuss in detail the dependence is sphericity on multiplicity and the multiplicity distribution, as well as on the isotropy degree of the system. A rotational symmetric model with a fluctuating isotropy-degree is constructed, which can fit the mean and width of sphericity of the Monte Carlo IFS-results simultaneously. The IFS from the Monte Carlo simulation is found to be not ideally isotropic but has a probability of 4.7% to be isotropic within error of 5%. The results provide us a description of how far the IFS departs from equilibrium. The method developed is applicable to any Monte Carlo generated multi-particle system, for which the isotropy-equilibrium property is significant. (authors)

  15. Light-induced electronic non-equilibrium in plasmonic particles.

    Science.gov (United States)

    Kornbluth, Mordechai; Nitzan, Abraham; Seideman, Tamar

    2013-05-07

    We consider the transient non-equilibrium electronic distribution that is created in a metal nanoparticle upon plasmon excitation. Following light absorption, the created plasmons decohere within a few femtoseconds, producing uncorrelated electron-hole pairs. The corresponding non-thermal electronic distribution evolves in response to the photo-exciting pulse and to subsequent relaxation processes. First, on the femtosecond timescale, the electronic subsystem relaxes to a Fermi-Dirac distribution characterized by an electronic temperature. Next, within picoseconds, thermalization with the underlying lattice phonons leads to a hot particle in internal equilibrium that subsequently equilibrates with the environment. Here we focus on the early stage of this multistep relaxation process, and on the properties of the ensuing non-equilibrium electronic distribution. We consider the form of this distribution as derived from the balance between the optical absorption and the subsequent relaxation processes, and discuss its implication for (a) heating of illuminated plasmonic particles, (b) the possibility to optically induce current in junctions, and (c) the prospect for experimental observation of such light-driven transport phenomena.

  16. Non-equilibrium steady state of a driven levitated particle with feedback cooling

    International Nuclear Information System (INIS)

    Gieseler, Jan; Novotny, Lukas; Moritz, Clemens; Dellago, Christoph

    2015-01-01

    Laser trapped nanoparticles have been recently used as model systems to study fundamental relations holding far from equilibrium. Here we study a nanoscale silica sphere levitated by a laser in a low density gas. The center of mass motion of the particle is subjected, at the same time, to feedback cooling and a parametric modulation driving the system into a non-equilibrium steady state. Based on the Langevin equation of motion of the particle, we derive an analytical expression for the energy distribution of this steady state showing that the average and variance of the energy distribution can be controlled separately by appropriate choice of the friction, cooling and modulation parameters. Energy distributions determined in computer simulations and measured in a laboratory experiment agree well with the analytical predictions. We analyze the particle motion also in terms of the quadratures and find thermal squeezing depending on the degree of detuning. (paper)

  17. Dependence of equilibrium properties of channeled particles on transverse quasi temperature

    International Nuclear Information System (INIS)

    Kashlev, Yu.A.

    2006-01-01

    Quasi-equilibrium and kinetic characteristics of channeled particles are investigated by methods of nonequilibrium statistical thermodynamics. The equilibrium equation of the transverse energy of fast particles and the equilibrium equation of the transverse momentum of particles are derived. It is shown that equilibrium equations solution permits to obtain the expression for the transverse quasi-temperature of the channeled particle subsystem. The quasi-equilibrium angular distribution of particles after transmission through a thin monocrystal and the angular distribution at backscattering are studied. The evaluated data of the transverse quasi-temperature are presented for the case of iodine ion channeling through silver crystals [ru

  18. Equilibrium without Friction of a Particle on a Mobile Surface with Bilateral Constraints

    Directory of Open Access Journals (Sweden)

    Nicolae–Doru Stănescu

    2015-09-01

    Full Text Available In this paper we will study the equilibrium of a particle on a mobile surface in the case characterized by bilateral constraints between the particle and the surface, and the absence of friction. Based on our previous work, the conditions for the equilibrium are obtained. We prove that the positions of equilibrium on a mobile surface are no longer the same with those obtained for a fixed surface, the system could have either other equilibrium positions, completely different, or some more equilibrium positions, or no equilibrium position.

  19. Pre-equilibrium particle decay in the photonuclear reactions

    International Nuclear Information System (INIS)

    Wu, J.R.; Chang, C.C.

    1976-11-01

    Calculations of particle energy spectra resulting from the photonuclear reactions at energies below the meson production threshold have been carried out in the framework of combining the pre-equilibrium exiton model and the quasi-deuteron model. A 2p-2h initial state in the exciton model is assumed because in the energy region above giant resonance the quasi-deuteron absorption is the dominant process. With these combined models, the subsequent secondary interactions of the emerging particle with the rest of the nucleus following the initial photon-nucleus interaction are appropriately taken into account. The experimental difference energy spectra of fast photoneutrons from several elements (Al, Cu, In, Sn, Ta, Pb, Bi and U) at bremsstrahlung energies of 55 and 85 MeV and the photoproton energy spectra from 12 C at bremsstrahlung energy 110 MeV were compared with the theoretical predictions. General agreements in both spectral shapes and cross sections are obtained. The relative yields of the reactions (γ, xn) resulting from monoenergetic photons on 127 I at 50, 100 and 150 MeV are also predicted reasonably well by the combined models together with the conventional evaporation theory

  20. Simulation of capillary bridges between nanoscale particles.

    Science.gov (United States)

    Dörmann, Michael; Schmid, Hans-Joachim

    2014-02-04

    Capillary forces are very important as they exceed in general other adhesion forces. But at the same time the exact calculation of these forces is very complex, so often assumptions and approximations are used. Previous research was done with regard to micrometer sized particles, but the behavior of nanoscale particles is different. Hence, the results for micrometer sized particles cannot be directly transferred when considering nanoscale particles. Therefore, a simulation method was developed to calculate numerically the shape of a rotationally symmetrical capillary bridge between two spherical particles or a particle and a plate. The capillary bridge in the gap between the particles is formed due to capillary condensation and is in thermodynamic equilibrium with the gas phase. Hence the Kelvin equation and the Young-Laplace equation can be used to calculate the profile of the capillary bridge, depending on the relative humidity of the surrounding air. The bridge profile consists of several elements that are determined consecutively and interpolated linearly. After the shape is determined, the volume and force, divided into capillary pressure force and surface tension force, can be calculated. The validation of this numerical model will be shown by comparison with several different analytical calculations for micrometer-sized particles. Furthermore, it is demonstrated that two often used approximations, (1) the toroidal approximation and (2) the use of an effective radius, cannot be used for nanoscale particles without remarkable mistake. It will be discussed how the capillary force and its components depend on different parameters, like particle size, relative humidity, contact angle, and distance, respectively. The rupture of a capillary bridge due to particle separation will also be presented.

  1. Linac particle tracing simulations

    International Nuclear Information System (INIS)

    Lysenko, W.P.

    1979-01-01

    A particle tracing code was developed to study space--charge effects in proton or heavy-ion linear accelerators. The purpose is to study space--charge phenomena as directly as possible without the complications of many accelerator details. Thus, the accelerator is represented simply by harmonic oscillator or impulse restoring forces. Variable parameters as well as mismatched phase--space distributions were studied. This study represents the initial search for those features of the accelerator or of the phase--space distribution that lead to emittance growth

  2. Simulations of NMR pulse sequences during equilibrium and non-equilibrium chemical exchange

    International Nuclear Information System (INIS)

    Helgstrand, Magnus; Haerd, Torleif; Allard, Peter

    2000-01-01

    The McConnell equations combine the differential equations for a simple two-state chemical exchange process with the Bloch differential equations for a classical description of the behavior of nuclear spins in a magnetic field. This equation system provides a useful starting point for the analysis of slow, intermediate and fast chemical exchange studied using a variety of NMR experiments. The McConnell equations are in the mathematical form of an inhomogeneous system of first-order differential equations. Here we rewrite the McConnell equations in a homogeneous form in order to facilitate fast and simple numerical calculation of the solution to the equation system. The McConnell equations can only treat equilibrium chemical exchange. We therefore also present a homogeneous equation system that can handle both equilibrium and non-equilibrium chemical processes correctly, as long as the kinetics is of first-order. Finally, the same method of rewriting the inhomogeneous form of the McConnell equations into a homogeneous form is applied to a quantum mechanical treatment of a spin system in chemical exchange. In order to illustrate the homogeneous McConnell equations, we have simulated pulse sequences useful for measuring exchange rates in slow, intermediate and fast chemical exchange processes. A stopped-flow NMR experiment was simulated using the equations for non-equilibrium chemical exchange. The quantum mechanical treatment was tested by the simulation of a sensitivity enhanced 15 N-HSQC with pulsed field gradients during slow chemical exchange and by the simulation of the transfer efficiency of a two-dimensional heteronuclear cross-polarization based experiment as a function of both chemical shift difference and exchange rate constants

  3. Equilibrium state of a cylindrical particle with flat ends in nematic liquid crystals.

    Science.gov (United States)

    Hashemi, S Masoomeh; Ejtehadi, Mohammad Reza

    2015-01-01

    A continuum theory is employed to numerically study the equilibrium orientation and defect structures of a circular cylindrical particle with flat ends under a homeotropic anchoring condition in a uniform nematic medium. Different aspect ratios of this colloidal geometry from thin discotic to long rodlike shapes and several colloidal length scales ranging from mesoscale to nanoscale are investigated. We show that the equilibrium state of this colloidal geometry is sensitive to the two geometrical parameters: aspect ratio and length scale of the particle. For a large enough mesoscopic particle, there is a specific asymptotic equilibrium angle associated to each aspect ratio. Upon reducing the particle size to nanoscale, the equilibrium angle follows a descending or ascending trend in such a way that the equilibrium angle of a particle with the aspect ratio bigger than 1:1 (a discotic particle) goes to a parallel alignment with respect to the far-field nematic, whereas the equilibrium angle for a particle with the aspect ratio 1:1 and smaller (a rodlike particle) tends toward a perpendicular alignment to the uniform nematic direction. The discrepancy between the equilibrium angles of the mesoscopic and nanoscopic particles originates from the significant differences between their defect structures. The possible defect structures related to mesoscopic and nanoscopic colloidal particles of this geometry are also introduced.

  4. Comparing DINA code simulations with TCV experimental plasma equilibrium responses

    International Nuclear Information System (INIS)

    Khayrutdinov, R.R.; Lister, J.B.; Lukash, V.E.; Wainwright, J.P.

    2000-08-01

    The DINA non-linear time dependent simulation code has been validated against an extensive set of plasma equilibrium response experiments carried out on the TCV tokamak. Limited and diverted plasmas are found to be well modelled during the plasma current flat top. In some simulations the application of the PF coil voltage stimulation pulse sufficiently changed the plasma equilibrium that the vertical position feedback control loop became unstable. This behaviour was also found in the experimental work, and cannot be reproduced using linear time-independent models. A single null diverted plasma discharge was also simulated from start-up to shut-down and the results were found to accurately reproduce their experimental equivalents. The most significant difference noted was the penetration time of the poloidal flux, leading to a delayed onset of sawtoothing in the DINA simulation. The complete set of frequency stimulation experiments used to measure the open loop tokamak plasma equilibrium response was also simulated using DINA and the results were analysed in an identical fashion to the experimental data. The frequency response of the DINA simulations agrees with the experimental results. Comparisons with linear models are also discussed to identify areas of good and only occasionally less good agreement. (author)

  5. Chemical equilibrium between particles and complex particles in quantum many-body system at very low temperature

    International Nuclear Information System (INIS)

    Matsumoto, Atsushi

    2004-01-01

    The equilibrium state at very low temperature and phase state at 0 K between the particle 1 and particle 2 and the particle 12, which particle 1 bond with particle 2, of infinite uniform system was investigated. Boson and fermion are thought as particle and three kinds of reactions are considered. On the case of boson + boson ? boson, the system is all molecules or atoms when ΔE≠0 and T=0, and the density is not determined under Tc when ΔE=0. On the case of boson + fermion ? fermion, molecules and atoms are able to exist together at T=0. On fermion + fermion ? boson, molecule is formed and condensed. The chemical equilibrium between particles and complex particles and three cases of equilibrium are explained. (S.Y.)

  6. Under What Conditions Can Equilibrium Gas-Particle Partitioning Be Expected to Hold in the Atmosphere?

    Science.gov (United States)

    Mai, Huajun; Shiraiwa, Manabu; Flagan, Richard C; Seinfeld, John H

    2015-10-06

    The prevailing treatment of secondary organic aerosol formation in atmospheric models is based on the assumption of instantaneous gas-particle equilibrium for the condensing species, yet compelling experimental evidence indicates that organic aerosols can exhibit the properties of highly viscous, semisolid particles, for which gas-particle equilibrium may be achieved slowly. The approach to gas-particle equilibrium partitioning is controlled by gas-phase diffusion, interfacial transport, and particle-phase diffusion. Here we evaluate the controlling processes and the time scale to achieve gas-particle equilibrium as a function of the volatility of the condensing species, its surface accommodation coefficient, and its particle-phase diffusivity. For particles in the size range of typical atmospheric organic aerosols (∼50-500 nm), the time scale to establish gas-particle equilibrium is generally governed either by interfacial accommodation or particle-phase diffusion. The rate of approach to equilibrium varies, depending on whether the bulk vapor concentration is constant, typical of an open system, or decreasing as a result of condensation into the particles, typical of a closed system.

  7. On charged particle equilibrium violation in external photon fields.

    Science.gov (United States)

    Bouchard, Hugo; Seuntjens, Jan; Palmans, Hugo

    2012-03-01

    In a recent paper by Bouchard et al. [Med. Phys. 36(10), 4654-4663 (2009)], a theoretical model of quality correction factors for idealistic so-called plan-class specific reference (PCSR) fields was proposed. The reasoning was founded on the definition of PCSR fields made earlier by Alfonso et al. [Med. Phys. 35(11), 5179-5186 (2008)], requiring the beam to achieve charged particle equilibrium (CPE), in a time-averaged sense, in the reference medium. The relation obtained by Bouchard et al. was derived using Fano's theorem (1954) which states that if CPE is established in a given medium, the dose is independent of point-to-point density variations. A potential misconception on the achievability of the condition required by Fano (1954) might be responsible for false practical conclusions, both in the definition of PCSR fields as well as the theoretical model of quality correction factor. In this paper, the practical achievability of CPE in external beams is treated in detail. The fact that this condition is not achievable in single or composite deliveries is illustrated by an intuitive method and is also formally demonstrated. Fano's theorem is not applicable in external beam radiation dosimetry without (virtually) removing attenuation effects, and therefore, the relation conditionally defined by Bouchard et al. (2009) cannot be valid in practice. A definition of PCSR fields in the recent formalism for nonstandard beams proposed by Alfonso et al. (2008) should be modified, revising the criterion of CPE condition. The authors propose reconsidering the terminology used to describe standard and nonstandard beams. The authors argue that quality correction factors of intensity modulated radiation therapy PCSR fields (i.e., k(Q(pcsr),Q) (f(pcsr),f(ref) )) could be unity under ideal conditions, but it is concluded that further investigation is necessary to confirm that hypothesis.

  8. On charged particle equilibrium violation in external photon fields

    International Nuclear Information System (INIS)

    Bouchard, Hugo; Seuntjens, Jan; Palmans, Hugo

    2012-01-01

    Purpose: In a recent paper by Bouchard et al.[Med. Phys. 36(10), 4654-4663 (2009)], a theoretical model of quality correction factors for idealistic so-called plan-class specific reference (PCSR) fields was proposed. The reasoning was founded on the definition of PCSR fields made earlier by Alfonso et al.[Med. Phys. 35(11), 5179-5186 (2008)], requiring the beam to achieve charged particle equilibrium (CPE), in a time-averaged sense, in the reference medium. The relation obtained by Bouchard et al. was derived using Fano's theorem (1954) which states that if CPE is established in a given medium, the dose is independent of point-to-point density variations. A potential misconception on the achievability of the condition required by Fano (1954) might be responsible for false practical conclusions, both in the definition of PCSR fields as well as the theoretical model of quality correction factor. Methods: In this paper, the practical achievability of CPE in external beams is treated in detail. The fact that this condition is not achievable in single or composite deliveries is illustrated by an intuitive method and is also formally demonstrated. Conclusions: Fano's theorem is not applicable in external beam radiation dosimetry without (virtually) removing attenuation effects, and therefore, the relation conditionally defined by Bouchard et al. (2009) cannot be valid in practice. A definition of PCSR fields in the recent formalism for nonstandard beams proposed by Alfonso et al. (2008) should be modified, revising the criterion of CPE condition. The authors propose reconsidering the terminology used to describe standard and nonstandard beams. The authors argue that quality correction factors of intensity modulated radiation therapy PCSR fields (i.e., k Q pcsr ,Q f pcsr ,f ref ) could be unity under ideal conditions, but it is concluded that further investigation is necessary to confirm that hypothesis.

  9. Plasma physics via particle simulation

    International Nuclear Information System (INIS)

    Birdsall, C.K.

    1981-01-01

    Plasmas are studied by following the motion of many particles in applied and self fields, analytically, experimentally and computationally. Plasmas for magnetic fusion energy devices are very hot, nearly collisionless and magnetized, with scale lengths of many ion gyroradii and Debye lengths. The analytic studies of such plasmas are very difficult as the plasma is nonuniform, anisotropic and nonlinear. The experimental studies have become very expensive in time and money, as the size, density and temperature approach fusion reactor values. Computational studies using many particles and/or fluids have complemented both theories and experiments for many years and have progressed to fully three dimensional electromagnetic models, albeit with hours of running times on the fastest largest computers. Particle simulation methods are presented in some detail, showing particle advance from acceleration to velocity to position, followed by calculation of the fields from charge and current densities and then further particle advance, and so on. Limitations due to the time stepping and use of a spatial grid are given, to avoid inaccuracies and instabilities. Examples are given for an electrostatic program in one dimension of an orbit averaging program, and for a three dimensional electromagnetic program. Applications of particle simulations of plasmas in magnetic and inertial fusion devices continue to grow, as well as to plasmas and beams in peripheral devices, such as sources, accelerators, and converters. (orig.)

  10. Relation between absorbed dose, charged particle equilibrium and nuclear transformations: A non-equilibrium thermodynamics point of view

    International Nuclear Information System (INIS)

    Alvarez-Romero, J. T.

    2006-01-01

    We present a discussion to show that the absorbed dose D is a time-dependent function. This time dependence is demonstrated based on the concepts of charged particle equilibrium and on radiation equilibrium within the context of thermodynamic non-equilibrium. In the latter, the time dependence is due to changes of the rest mass energy of the nuclei and elementary particles involved in the terms ΣQ and Q that appear in the definitions of energy imparted ε and energy deposit ε i , respectively. In fact, nothing is said about the averaging operation of the non-stochastic quantity mean energy imparted ε-bar, which is used in the definition of D according to ICRU 60. It is shown in this research that the averaging operation necessary to define the ε-bar employed to get D cannot be performed with an equilibrium statistical operator ρ(r) as could be expected. Rather, the operation has to be defined with a time-dependent non-equilibrium statistical operator (r, t) therefore, D is a time-dependent function D(r, t). (authors)

  11. Examining the mechanical equilibrium of microscopic stresses in molecular simulations

    OpenAIRE

    Torres Sánchez, Alejandro; Vanegas, Juan Manuel; Arroyo Balaguer, Marino

    2015-01-01

    The microscopic stress field provides a unique connection between atomistic simulations and mechanics at the nanoscale. However, its definition remains ambiguous. Rather than a mere theoretical preoccupation, we show that this fact acutely manifests itself in local stress calculations of defective graphene, lipid bilayers, and fibrous proteins. We find that popular definitions of the microscopic stress violate the continuum statements of mechanical equilibrium, and we propose an unambiguous a...

  12. 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...

  13. 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.

  14. Simulation of halo particles with Simpsons

    International Nuclear Information System (INIS)

    Machida, Shinji

    2003-01-01

    Recent code improvements and some simulation results of halo particles with Simpsons will be presented. We tried to identify resonance behavior of halo particles by looking at tune evolution of individual macro particle

  15. Simulation of halo particles with Simpsons

    Science.gov (United States)

    Machida, Shinji

    2003-12-01

    Recent code improvements and some simulation results of halo particles with Simpsons will be presented. We tried to identify resonance behavior of halo particles by looking at tune evolution of individual macro particle.

  16. 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.

  17. Active Brownian particles at interfaces: An effective equilibrium approach

    Science.gov (United States)

    Wittmann, René; Brader, Joseph M.

    2016-06-01

    A simple theoretical approach is used to investigate active colloids at the free interface and near repulsive substrates. We employ dynamical density functional theory to determine the steady-state density profiles in an effective equilibrium system (Farage T. F. F. et al., Phys. Rev. E, 91 (2015) 042310). In addition to the known accumulation at surfaces, we predict wetting and drying transitions at a flat repulsive wall and capillary condensation and evaporation in a slit pore. These new phenomena are closely related to the motility-induced phase separation (MIPS) in the bulk.

  18. Micromagnetic simulation of thermally activated switching in fine particles

    International Nuclear Information System (INIS)

    Scholz, Werner; Schrefl, Thomas; Fidler, J.

    2001-01-01

    Effects of thermal activation are included in micromagnetic simulations by adding a random thermal field to the effective magnetic field. As a result, the Landau-Lifshitz equation is converted into a stochastic differential equation of Langevin type with multiplicative noise. The Stratonovich interpretation of the stochastic Landau-Lifshitz equation leads to the correct thermal equilibrium properties. The proper generalization of Taylor expansions to stochastic calculus gives suitable time integration schemes. For a single rigid magnetic moment the thermal equilibrium properties are investigated. It is found, that the Heun scheme is a good compromise between numerical stability and computational complexity. Small cubic and spherical ferromagnetic particles are studied

  19. Shear Viscosity of Benzene, Toluene, and p-Xylene by Non-equilibrium Molecular Dynamics Simulations

    International Nuclear Information System (INIS)

    Lee, Song Hi

    2004-01-01

    Green and Kubo showed that the phenomenological coefficients describing many transport processes and time dependent phenomena in general could be written as integrals over a certain type of function called a time correlation function. The Green-Kubo formulas are the formal expressions for hydrodynamic field variables and some of the thermodynamic properties in terms of the microscopic variables of an N-particle system. The identification of microscopic expressions for macroscopic variables is made by a process of comparison of the conservation equations of hydrodynamics with the microscopic equations of change for conserved densities. The importance of these formulas is three-fold: they provide an obvious method for calculating transport coefficients using computer simulation, a convenient starting point for constructing analytic theories for non-equilibrium processes, and an essential information for designing non-equilibrium molecular dynamics (NEMD) algorithm.

  20. Efficient hybrid non-equilibrium molecular dynamics--Monte Carlo simulations with symmetric momentum reversal.

    Science.gov (United States)

    Chen, Yunjie; Roux, Benoît

    2014-09-21

    Hybrid schemes combining the strength of molecular dynamics (MD) and Metropolis Monte Carlo (MC) offer a promising avenue to improve the sampling efficiency of computer simulations of complex systems. A number of recently proposed hybrid methods consider new configurations generated by driving the system via a non-equilibrium MD (neMD) trajectory, which are subsequently treated as putative candidates for Metropolis MC acceptance or rejection. To obey microscopic detailed balance, it is necessary to alter the momentum of the system at the beginning and/or the end of the neMD trajectory. This strict rule then guarantees that the random walk in configurational space generated by such hybrid neMD-MC algorithm will yield the proper equilibrium Boltzmann distribution. While a number of different constructs are possible, the most commonly used prescription has been to simply reverse the momenta of all the particles at the end of the neMD trajectory ("one-end momentum reversal"). Surprisingly, it is shown here that the choice of momentum reversal prescription can have a considerable effect on the rate of convergence of the hybrid neMD-MC algorithm, with the simple one-end momentum reversal encountering particularly acute problems. In these neMD-MC simulations, different regions of configurational space end up being essentially isolated from one another due to a very small transition rate between regions. In the worst-case scenario, it is almost as if the configurational space does not constitute a single communicating class that can be sampled efficiently by the algorithm, and extremely long neMD-MC simulations are needed to obtain proper equilibrium probability distributions. To address this issue, a novel momentum reversal prescription, symmetrized with respect to both the beginning and the end of the neMD trajectory ("symmetric two-ends momentum reversal"), is introduced. Illustrative simulations demonstrate that the hybrid neMD-MC algorithm robustly yields a correct

  1. Efficient hybrid non-equilibrium molecular dynamics - Monte Carlo simulations with symmetric momentum reversal

    Science.gov (United States)

    Chen, Yunjie; Roux, Benoît

    2014-09-01

    Hybrid schemes combining the strength of molecular dynamics (MD) and Metropolis Monte Carlo (MC) offer a promising avenue to improve the sampling efficiency of computer simulations of complex systems. A number of recently proposed hybrid methods consider new configurations generated by driving the system via a non-equilibrium MD (neMD) trajectory, which are subsequently treated as putative candidates for Metropolis MC acceptance or rejection. To obey microscopic detailed balance, it is necessary to alter the momentum of the system at the beginning and/or the end of the neMD trajectory. This strict rule then guarantees that the random walk in configurational space generated by such hybrid neMD-MC algorithm will yield the proper equilibrium Boltzmann distribution. While a number of different constructs are possible, the most commonly used prescription has been to simply reverse the momenta of all the particles at the end of the neMD trajectory ("one-end momentum reversal"). Surprisingly, it is shown here that the choice of momentum reversal prescription can have a considerable effect on the rate of convergence of the hybrid neMD-MC algorithm, with the simple one-end momentum reversal encountering particularly acute problems. In these neMD-MC simulations, different regions of configurational space end up being essentially isolated from one another due to a very small transition rate between regions. In the worst-case scenario, it is almost as if the configurational space does not constitute a single communicating class that can be sampled efficiently by the algorithm, and extremely long neMD-MC simulations are needed to obtain proper equilibrium probability distributions. To address this issue, a novel momentum reversal prescription, symmetrized with respect to both the beginning and the end of the neMD trajectory ("symmetric two-ends momentum reversal"), is introduced. Illustrative simulations demonstrate that the hybrid neMD-MC algorithm robustly yields a correct

  2. Macroscale implicit electromagnetic particle simulation of magnetized plasmas

    International Nuclear Information System (INIS)

    Tanaka, Motohiko.

    1988-01-01

    An electromagnetic and multi-dimensional macroscale particle simulation code (MACROS) is presented which enables us to make a large time and spatial scale kinetic simulation of magnetized plasmas. Particle ions, finite mass electrons with the guiding-center approximation and a complete set of Maxwell equations are employed. Implicit field-particle coupled equations are derived in which a time-decentered (slightly backward) finite differential scheme is used to achieve stability for large time and spatial scales. It is shown analytically that the present simulation scheme suppresses high frequency electromagnetic waves and that it accurately reproduces low frequency waves in the plasma. These properties are verified by numerical examination of eigenmodes in a 2-D thermal equilibrium plasma and by that of the kinetic Alfven wave. (author)

  3. Sedimentation dynamics and equilibrium profiles in multicomponent mixtures of colloidal particles

    International Nuclear Information System (INIS)

    Spruijt, E; Biesheuvel, P M

    2014-01-01

    In this paper we give a general theoretical framework that describes the sedimentation of multicomponent mixtures of particles with sizes ranging from molecules to macroscopic bodies. Both equilibrium sedimentation profiles and the dynamic process of settling, or its converse, creaming, are modeled. Equilibrium profiles are found to be in perfect agreement with experiments. Our model reconciles two apparently contradicting points of view about buoyancy, thereby resolving a long-lived paradox about the correct choice of the buoyant density. On the one hand, the buoyancy force follows necessarily from the suspension density, as it relates to the hydrostatic pressure gradient. On the other hand, sedimentation profiles of colloidal suspensions can be calculated directly using the fluid density as apparent buoyant density in colloidal systems in sedimentation–diffusion equilibrium (SDE) as a result of balancing gravitational and thermodynamic forces. Surprisingly, this balance also holds in multicomponent mixtures. This analysis resolves the ongoing debate of the correct choice of buoyant density (fluid or suspension): both approaches can be used in their own domain. We present calculations of equilibrium sedimentation profiles and dynamic sedimentation that show the consequences of these insights. In bidisperse mixtures of colloids, particles with a lower mass density than the homogeneous suspension will first cream and then settle, whereas particles with a suspension-matched mass density form transient, bimodal particle distributions during sedimentation, which disappear when equilibrium is reached. In all these cases, the centers of the distributions of the particles with the lowest mass density of the two, regardless of their actual mass, will be located in equilibrium above the so-called isopycnic point, a natural consequence of their hard-sphere interactions. We include these interactions using the Boublik–Mansoori–Carnahan–Starling–Leland (BMCSL

  4. Thermochemical equilibrium in a kernel of a UN TRISO coated fuel particle

    International Nuclear Information System (INIS)

    Kim, Young Min; Jo, C. K.; Lim, H. S.; Cho, M. S.; Lee, W. J.

    2012-01-01

    A coated fuel particle (CFP) with a uranium mononitride (UN) kernel has been recently considered as an advanced fuel option, such as in fully ceramic micro encapsulated (FCM) replacement fuel for light water reactors (LWRs). In FCM fuel, a large number of tri isotropic coated fuel particles (TRISOs) are embedded in a silicon carbide (SiC) matrix. Thermochemical equilibrium calculations can predict the chemical behaviors of a kernel in a TRISO of FCM fuel during irradiation. They give information on the kind and quantity of gases generated in a kernel during irradiation. This study treats the quantitative analysis of thermochemical equilibrium in a UN TRISO of FCM LWR fuel using HSC software

  5. Speeding up compositional reservoir simulation through an efficient implementation of phase equilibrium calculation

    DEFF Research Database (Denmark)

    Belkadi, Abdelkrim; Yan, Wei; Moggia, Elsa

    2013-01-01

    Compositional reservoir simulations are widely used to simulate reservoir processes with strong compositional effects, such as gas injection. The equations of state (EoS) based phase equilibrium calculation is a time consuming part in this type of simulations. The phase equilibrium problem can....... Application of the shadow region method to skip stability analysis can further cut the phase equilibrium calculation time. Copyright 2013, Society of Petroleum Engineers....

  6. Modeling of magnetic particle suspensions for simulations

    CERN Document Server

    Satoh, Akira

    2017-01-01

    The main objective of the book is to highlight the modeling of magnetic particles with different shapes and magnetic properties, to provide graduate students and young researchers information on the theoretical aspects and actual techniques for the treatment of magnetic particles in particle-based simulations. In simulation, we focus on the Monte Carlo, molecular dynamics, Brownian dynamics, lattice Boltzmann and stochastic rotation dynamics (multi-particle collision dynamics) methods. The latter two simulation methods can simulate both the particle motion and the ambient flow field simultaneously. In general, specialized knowledge can only be obtained in an effective manner under the supervision of an expert. The present book is written to play such a role for readers who wish to develop the skill of modeling magnetic particles and develop a computer simulation program using their own ability. This book is therefore a self-learning book for graduate students and young researchers. Armed with this knowledge,...

  7. Numerical simulation of MHD equilibrium configuration for the HL-2A modification

    International Nuclear Information System (INIS)

    Chen Qian; Wang Aike; Li Fangzhu; Zhang Jinghua

    2008-01-01

    Numerical simulation is employed for the HL-2A modification, which includes the optimum design of zero-field in the start-up phase, the limiter equilibrium configuration, the single/double null divertor equilibrium configuration, and the equilibrium configuration evolution from gas breakdown to current plateau. Results show that the new program can satisfy the design requirement. (authors)

  8. Electromagnetic ''particle-in-cell'' plasma simulation

    International Nuclear Information System (INIS)

    Langdon, A.B.

    1985-01-01

    ''PIC'' simulation tracks particles through electromagnetic fields calculated self-consistently from the charge and current densities of the particles themselves, external sources, and boundaries. Already used extensively in plasma physics, such simulations have become useful in the design of accelerators and their r.f. sources. 5 refs

  9. Visualization of particle in cell simulation

    International Nuclear Information System (INIS)

    Chen Ming; Cheng Yinhui

    2003-01-01

    This paper is trying to provide a new technique of the visualization for the Particle In Cell simulation, which takes effect by using the MATLAB external interface, so the real-time obsevation of particles came easier and more efficient. With this method, state of the particles, considered as 'particle cloud' can be found in the image produced automatically and their movement can be predicted. (authors)

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

    International Nuclear Information System (INIS)

    Bresme, F.; Armstrong, J.

    2014-01-01

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

  11. Cold-fluid theory of equilibrium and stability of a high-intensity periodically twisted ellipse-shaped charged-particle beam

    Directory of Open Access Journals (Sweden)

    Jing Zhou

    2006-03-01

    Full Text Available It is shown that there exists an exact paraxial cold-fluid equilibrium of a high-intensity, space-charge-dominated charged-particle beam with a periodically twisted elliptic cross section in a nonaxisymmetric periodic magnetic field. Generalized envelope equations, which determine the beam envelopes, ellipse orientation, density, and internal flow velocity profiles, are derived. Nonrelativistic and relativistic examples of such beam equilibria are presented. The equilibrium and stability of such beams are demonstrated by self-consistent particle-in-cell (PIC simulations.

  12. Equilibrium distributions of free charged particles and molecules in systems with non-plane boundaries

    International Nuclear Information System (INIS)

    Usenko, A.S.

    1995-01-01

    The equilibrium space-inhomogeneous distributions of free and pair bound charged particles are calculated in the dipole approximation for the plasma-molecular cylinder and sphere. It is shown that the space and orientational distributions of charged particles and molecules in these systems are similar to those in the cases of plasma-molecular system restricted by one or two parallel planes. The influence of the parameters of outer medium and a plasma-molecular system on the space and orientational distributions of charged particles and molecules is studied in detail

  13. Data parallel sorting for particle simulation

    Science.gov (United States)

    Dagum, Leonardo

    1992-01-01

    Sorting on a parallel architecture is a communications intensive event which can incur a high penalty in applications where it is required. In the case of particle simulation, only integer sorting is necessary, and sequential implementations easily attain the minimum performance bound of O (N) for N particles. Parallel implementations, however, have to cope with the parallel sorting problem which, in addition to incurring a heavy communications cost, can make the minimun performance bound difficult to attain. This paper demonstrates how the sorting problem in a particle simulation can be reduced to a merging problem, and describes an efficient data parallel algorithm to solve this merging problem in a particle simulation. The new algorithm is shown to be optimal under conditions usual for particle simulation, and its fieldwise implementation on the Connection Machine is analyzed in detail. The new algorithm is about four times faster than a fieldwise implementation of radix sort on the Connection Machine.

  14. Simulations of flame generated particles

    KAUST Repository

    Patterson, Robert

    2016-01-05

    The nonlinear structure of the equations describing the evolution of a population of coagulating particles in a flame make the use of stochastic particle methods attractive for numerical purposes. I will present an analysis of the stochastic fluctuations inherent in these numerical methods leading to an efficient sampling technique for steady-state problems. I will also give some examples where stochastic particle methods have been used to explore the effect of uncertain parameters in soot formation models. In conclusion I will try to indicate some of the issues in optimising these methods for the study of uncertain model parameters.

  15. Simulations of flame generated particles

    KAUST Repository

    Patterson, Robert

    2016-01-01

    The nonlinear structure of the equations describing the evolution of a population of coagulating particles in a flame make the use of stochastic particle methods attractive for numerical purposes. I will present an analysis of the stochastic fluctuations inherent in these numerical methods leading to an efficient sampling technique for steady-state problems. I will also give some examples where stochastic particle methods have been used to explore the effect of uncertain parameters in soot formation models. In conclusion I will try to indicate some of the issues in optimising these methods for the study of uncertain model parameters.

  16. A study of complex particle emission in the pre-equilibrium statistical model

    International Nuclear Information System (INIS)

    Miao Rongzhi; Wu Guohua

    1986-01-01

    A concept of the quasi-composite system in the process of the pre-equilibrium emission is presented in this paper. On the basis of the principle of detailed balance, the existence of the factor, [γ β ω(π β , 0, ν β , 0, E-U)g π,ν ], has been proved with an account of the distinguishabllity between protons and neutrons. A formula for the rate of the complex particle emission in the pre-equilibrium process can be obtained. The theoretical calculation results fit the experimental data quite well, especially in the high energy part of the energy spectrum the agreement are much better than ever before

  17. Monte Carlo Simulation for Particle Detectors

    CERN Document Server

    Pia, Maria Grazia

    2012-01-01

    Monte Carlo simulation is an essential component of experimental particle physics in all the phases of its life-cycle: the investigation of the physics reach of detector concepts, the design of facilities and detectors, the development and optimization of data reconstruction software, the data analysis for the production of physics results. This note briefly outlines some research topics related to Monte Carlo simulation, that are relevant to future experimental perspectives in particle physics. The focus is on physics aspects: conceptual progress beyond current particle transport schemes, the incorporation of materials science knowledge relevant to novel detection technologies, functionality to model radiation damage, the capability for multi-scale simulation, quantitative validation and uncertainty quantification to determine the predictive power of simulation. The R&D on simulation for future detectors would profit from cooperation within various components of the particle physics community, and synerg...

  18. Micromagnetic simulations of spinel ferrite particles

    International Nuclear Information System (INIS)

    Dantas, Christine C.; Gama, Adriana M.

    2010-01-01

    This paper presents the results of simulations of the magnetization field ac response (at 2-12 GHz) of various submicron ferrite particles (cylindrical dots). The ferrites in the present simulations have the spinel structure, expressed here by M 1 - n Zn n Fe 2 O 4 (where M stands for a divalent metal), and the parameters chosen were the following: (a) for n=0: M={Fe, Mn, Co, Ni, Mg, Cu }; (b) for n=0.1: M = {Fe, Mg} (mixed ferrites). These runs represent full 3D micromagnetic (one-particle) ferrite simulations. We find evidences of confined spin waves in all simulations, as well as a complex behavior nearby the main resonance peak in the case of the M = {Mg, Cu} ferrites. A comparison of the n=0 and n=0.1 cases for fixed M reveals a significant change in the spectra in M = Mg ferrites, but only a minor change in the M=Fe case. An additional larger scale simulation of a 3 by 3 particle array was performed using similar conditions of the Fe 3 O 4 (magnetite; n=0, M = Fe) one-particle simulation. We find that the main resonance peak of the Fe 3 O 4 one-particle simulation is disfigured in the corresponding 3 by 3 particle simulation, indicating the extent to which dipolar interactions are able to affect the main resonance peak in that magnetic compound.

  19. Equilibrium-eulerian les model for turbulent poly-dispersed particle-laden flow

    KAUST Repository

    Icardi, Matteo

    2013-04-01

    An efficient Eulerian method for poly-dispersed particles in turbulent flows is implemented, verified and validated for a channel flow. The approach couples a mixture model with a quadrature-based moment method for the particle size distribution in a LES framework, augmented by an approximate deconvolution method to reconstructs the unfiltered velocity. The particle velocity conditioned on particle size is calculated with an equilibrium model, valid for low Stokes numbers. A population balance equation is solved with the direct quadrature method of moments, that efficiently represents the continuous particle size distribution. In this first study particulate processes are not considered and the capability of the model to properly describe particle transport is investigated for a turbulent channel flow. First, single-phase LES are validated through comparison with DNS. Then predictions for the two-phase system, with particles characterised by Stokes numbers ranging from 0.2 to 5, are compared with Lagrangian DNS in terms of particle velocity and accumulation at the walls. Since this phenomenon (turbophoresis) is driven by turbulent fluctuations and depends strongly on the particle Stokes number, the approximation of the particle size distribution, the choice of the sub-grid scale model and the use of an approximate deconvolution method are important to obtain good results. Our method can be considered as a fast and efficient alternative to classical Lagrangian methods or Eulerian multi-fluid models in which poly-dispersity is usually neglected.

  20. Equilibrium-eulerian les model for turbulent poly-dispersed particle-laden flow

    KAUST Repository

    Icardi, Matteo; Marchisio, Daniele Luca; Chidambaram, Narayanan; Fox, Rodney O.

    2013-01-01

    An efficient Eulerian method for poly-dispersed particles in turbulent flows is implemented, verified and validated for a channel flow. The approach couples a mixture model with a quadrature-based moment method for the particle size distribution in a LES framework, augmented by an approximate deconvolution method to reconstructs the unfiltered velocity. The particle velocity conditioned on particle size is calculated with an equilibrium model, valid for low Stokes numbers. A population balance equation is solved with the direct quadrature method of moments, that efficiently represents the continuous particle size distribution. In this first study particulate processes are not considered and the capability of the model to properly describe particle transport is investigated for a turbulent channel flow. First, single-phase LES are validated through comparison with DNS. Then predictions for the two-phase system, with particles characterised by Stokes numbers ranging from 0.2 to 5, are compared with Lagrangian DNS in terms of particle velocity and accumulation at the walls. Since this phenomenon (turbophoresis) is driven by turbulent fluctuations and depends strongly on the particle Stokes number, the approximation of the particle size distribution, the choice of the sub-grid scale model and the use of an approximate deconvolution method are important to obtain good results. Our method can be considered as a fast and efficient alternative to classical Lagrangian methods or Eulerian multi-fluid models in which poly-dispersity is usually neglected.

  1. Effect of particle-size dynamics on properties of dense spongy-particle systems: Approach towards equilibrium

    Science.gov (United States)

    Zakhari, Monica E. A.; Anderson, Patrick D.; Hütter, Markus

    2017-07-01

    Open-porous deformable particles, often envisaged as sponges, are ubiquitous in biological and industrial systems (e.g., casein micelles in dairy products and microgels in cosmetics). The rich behavior of these suspensions is owing to the elasticity of the supporting network of the particle, and the viscosity of permeating solvent. Therefore, the rate-dependent size change of these particles depends on their structure, i.e., the permeability. This work aims at investigating the effect of the particle-size dynamics and the underlying particle structure, i.e., the particle permeability, on the transient and long-time behavior of suspensions of spongy particles in the absence of applied deformation, using the dynamic two-scale model developed by Hütter et al. [Farad. Discuss. 158, 407 (2012), 10.1039/c2fd20025b]. In the high-density limit, the transient behavior is found to be accelerated by the particle-size dynamics, even at average size changes as small as 1 % . The accelerated dynamics is evidenced by (i) the higher short-time diffusion coefficient as compared to elastic-particle systems and (ii) the accelerated formation of the stable fcc crystal structure. Furthermore, after long times, the particle-size dynamics of spongy particles is shown to result in lower stationary values of the energy and normal stresses as compared to elastic-particle systems. This dependence of the long-time behavior of these systems on the permeability, that essentially is a transport coefficient and hence must not affect the equilibrium properties, confirms that full equilibration has not been reached.

  2. A collision model in plasma particle simulations

    International Nuclear Information System (INIS)

    Ma Yanyun; Chang Wenwei; Yin Yan; Yue Zongwu; Cao Lihua; Liu Daqing

    2000-01-01

    In order to offset the collisional effects reduced by using finite-size particles, β particle clouds are used in particle simulation codes (β is the ratio of charge or mass of modeling particles to real ones). The method of impulse approximation (strait line orbit approximation) is used to analyze the scattering cross section of β particle clouds plasmas. The authors can obtain the relation of the value of a and β and scattering cross section (a is the radius of β particle cloud). By using this relation the authors can determine the value of a and β so that the collisional effects of the modeling system is correspondent with the real one. The authors can also adjust the values of a and β so that the authors can enhance or reduce the collisional effects fictitiously. The results of simulation are in good agreement with the theoretical ones

  3. Temperature control in molecular dynamic simulations of non-equilibrium processes

    International Nuclear Information System (INIS)

    Toton, Dawid; Lorenz, Christian D; Rompotis, Nikolaos; Martsinovich, Natalia; Kantorovich, Lev

    2010-01-01

    Thermostats are often used in various condensed matter problems, e.g. when a biological molecule undergoes a transformation in a solution, a crystal surface is irradiated with energetic particles, a crack propagates in a solid upon applied stress, two surfaces slide with respect to each other, an excited local phonon dissipates its energy into a crystal bulk, and so on. In all of these problems, as well as in many others, there is an energy transfer between different local parts of the entire system kept at a constant temperature. Very often, when modelling such processes using molecular dynamics simulations, thermostatting is done using strictly equilibrium approaches serving to describe the NVT ensemble. In this paper we critically discuss the applicability of such approaches to non-equilibrium problems, including those mentioned above, and stress that the correct temperature control can only be achieved if the method is based on the generalized Langevin equation (GLE). Specifically, we emphasize that a meaningful compromise between computational efficiency and a physically appropriate implementation of the NVT thermostat can be achieved, at least for solid state and surface problems, if the so-called stochastic boundary conditions (SBC), recently derived from the GLE (Kantorovich and Rompotis 2008 Phys. Rev. B 78 094305), are used. For SBC, the Langevin thermostat is only applied to the outer part of the simulated fragment of the entire system which borders the surrounding environment (not considered explicitly) serving as a heat bath. This point is illustrated by comparing the performance of the SBC and some of the equilibrium thermostats in two problems: (i) irradiation of the Si(001) surface with an energetic CaF 2 molecule using an ab initio density functional theory based method, and (ii) the tribology of two amorphous SiO 2 surfaces coated with self-assembled monolayers of methyl-terminated hydrocarbon alkoxylsilane molecules using a classical atomistic

  4. Bmad: A relativistic charged particle simulation library

    International Nuclear Information System (INIS)

    Sagan, D.

    2006-01-01

    Bmad is a subroutine library for simulating relativistic charged particle beams in high-energy accelerators and storage rings. Bmad can be used to study both single and multi-particle beam dynamics using routines to track both particles and macroparticles. Bmad has various tracking algorithms including Runge-Kutta and symplectic (Lie algebraic) integration. Various effects such as wakefields, and radiation excitation and damping can be simulated. Bmad has been developed in a modular, object-oriented fashion to maximize flexibility. Interface routines allow Bmad to be called from C/C++ as well as Fortran programs. Bmad is well documented. Every routine is individually annotated, and there is an extensive manual

  5. Numerical Simulation of Particle Motion in a Curved Channel

    Science.gov (United States)

    Liu, Yi; Nie, Deming

    2018-01-01

    In this work the lattice Boltzmann method (LBM) is used to numerically study the motion of a circular particle in a curved channel at intermediate Reynolds numbers (Re). The effects of the Reynolds number and the initial particle position are taken into account. Numerical results include the streamlines, particle trajectories and final equilibrium positions. It has been found that the particle is likely to migrate to a similar equilibrium position irrespective of its initial position when Re is large.

  6. Effects of periodic boundary conditions on equilibrium properties of computer simulated fluids. I. Theory

    International Nuclear Information System (INIS)

    Pratt, L.R.; Haan, S.W.

    1981-01-01

    An exact formal theory for the effects of periodic boundary conditions on the equilibrium properties of computer simulated classical many-body systems is developed. This is done by observing that use of the usual periodic conditions is equivalent to the study of a certain supermolecular liquid, in which a supermolecule is a polyatomic molecule of infinite extent composed of one of the physical particles in the system plus all its periodic images. For this supermolecular system in the grand ensemble, all the cluster expansion techniques used in the study of real molecular liquids are directly applicable. As expected, particle correlations are translationally uniform, but explicitly anisotropic. When the intermolecular potential energy functions are of short enough range, or cut off, so that the minimum image method is used, evaluation of the cluster integrals is dramatically simplified. In this circumstance, a large and important class of cluster expansion contributions can be summed exactly, and expressed in terms of the correlation functions which result when the system size is allowed to increase without bound. This result yields a simple and useful approximation to the corrections to the particle correlations due to the use of periodic boundary conditions with finite systems. Numerical application of these results are reported in the following paper

  7. Particle simulations in toroidal geometry

    International Nuclear Information System (INIS)

    Aydemir, A.Y.

    1992-09-01

    A computational tool to be used in kinetic simulations of toroidal plasmas is being developed. The initial goal of the project is to develop an electrostatic gyrokinetic model for studying transport and stability problems in tokamaks. In this brief report, preliminary results from the early stages of this effort are presented

  8. Steady-State Electrodiffusion from the Nernst-Planck Equation Coupled to Local Equilibrium Monte Carlo Simulations.

    Science.gov (United States)

    Boda, Dezső; Gillespie, Dirk

    2012-03-13

    We propose a procedure to compute the steady-state transport of charged particles based on the Nernst-Planck (NP) equation of electrodiffusion. To close the NP equation and to establish a relation between the concentration and electrochemical potential profiles, we introduce the Local Equilibrium Monte Carlo (LEMC) method. In this method, Grand Canonical Monte Carlo simulations are performed using the electrochemical potential specified for the distinct volume elements. An iteration procedure that self-consistently solves the NP and flux continuity equations with LEMC is shown to converge quickly. This NP+LEMC technique can be used in systems with diffusion of charged or uncharged particles in complex three-dimensional geometries, including systems with low concentrations and small applied voltages that are difficult for other particle simulation techniques.

  9. Neutron irradiation of bacteria in the presence and absence of secondary charged-particle equilibrium

    International Nuclear Information System (INIS)

    Lunec, J.; Cramp, W.A.; Hornsey, S.

    1980-01-01

    The survival rate of Shigella flexneri has been measured for irradiation with 7-MeV neutrons in the presence and absence of secondary charged-particle equilibrium. The data were analyzed to assess the separate response of the cells to the knock-on proton and α-particle plus heavy-recoil components. A detailed consideration of the frequency of α-particle and heavy-recoil traversals of the cell has been made to explain our results, and in addition we have applied this approach to analyze the earlier results obtained with mammalian cells. We conclude that of the secondary charged-particles produced by the Hammersmith neutron beam, the highest LET particles, the heavy-recoil nuclei, contribute a minor proportion of damage to bacteria but form a major contribution of damage in mammalian cells. The reduction in oxygen enhancement ratio (OER) with neutrons compared with low LET radiation for mammalian cells is due almost entirely to the influence of the heavy recoils and the contribution of the α-particle and knock-on protons to the reduction of the OER is relatively minor. For Shigella flexneri the α particles and heavy recoils make approximately equal contributions to the reduction in OER

  10. Visual interrogation of gyrokinetic particle simulations

    International Nuclear Information System (INIS)

    Jones, Chad; Ma, K-L; Sanderson, Allen; Myers, Lee Roy Jr

    2007-01-01

    Gyrokinetic particle simulations are critical to the study of anomalous energy transport associated with plasma microturbulence in magnetic confinement fusion experiments. The simulations are conducted on massively parallel computers and produce large quantities of particles, variables, and time steps, thus presenting a formidable challenge to data analysis tasks. We present two new visualization techniques for scientists to improve their understanding of the time-varying, multivariate particle data. One technique allows scientists to examine correlations in multivariate particle data with tightly coupled views of the data in both physical space and variable space, and to visually identify and track features of interest. The second technique, built into SCIRun, allows scientists to perform range-based queries over a series of time slices and visualize the resulting particles using glyphs. The ability to navigate the multiple dimensions of the particle data, as well as query individual or a collection of particles, enables scientists to not only validate their simulations but also discover new phenomena in their data

  11. Equilibrium expert: an add-in to Microsoft Excel for multiple binding equilibrium simulations and parameter estimations.

    Science.gov (United States)

    Raguin, Olivier; Gruaz-Guyon, Anne; Barbet, Jacques

    2002-11-01

    An add-in to Microsoft Excel was developed to simulate multiple binding equilibriums. A partition function, readily written even when the equilibrium is complex, describes the experimental system. It involves the concentrations of the different free molecular species and of the different complexes present in the experiment. As a result, the software is not restricted to a series of predefined experimental setups but can handle a large variety of problems involving up to nine independent molecular species. Binding parameters are estimated by nonlinear least-square fitting of experimental measurements as supplied by the user. The fitting process allows user-defined weighting of the experimental data. The flexibility of the software and the way it may be used to describe common experimental situations and to deal with usual problems such as tracer reactivity or nonspecific binding is demonstrated by a few examples. The software is available free of charge upon request.

  12. Vectorization of a particle simulation method for hypersonic rarefied flow

    Science.gov (United States)

    Mcdonald, Jeffrey D.; Baganoff, Donald

    1988-01-01

    An efficient particle simulation technique for hypersonic rarefied flows is presented at an algorithmic and implementation level. The implementation is for a vector computer architecture, specifically the Cray-2. The method models an ideal diatomic Maxwell molecule with three translational and two rotational degrees of freedom. Algorithms are designed specifically for compatibility with fine grain parallelism by reducing the number of data dependencies in the computation. By insisting on this compatibility, the method is capable of performing simulation on a much larger scale than previously possible. A two-dimensional simulation of supersonic flow over a wedge is carried out for the near-continuum limit where the gas is in equilibrium and the ideal solution can be used as a check on the accuracy of the gas model employed in the method. Also, a three-dimensional, Mach 8, rarefied flow about a finite-span flat plate at a 45 degree angle of attack was simulated. It utilized over 10 to the 7th particles carried through 400 discrete time steps in less than one hour of Cray-2 CPU time. This problem was chosen to exhibit the capability of the method in handling a large number of particles and a true three-dimensional geometry.

  13. Vectorization of a particle simulation method for hypersonic rarefied flow

    International Nuclear Information System (INIS)

    Mcdonald, J.D.; Baganoff, D.

    1988-01-01

    An efficient particle simulation technique for hypersonic rarefied flows is presented at an algorithmic and implementation level. The implementation is for a vector computer architecture, specifically the Cray-2. The method models an ideal diatomic Maxwell molecule with three translational and two rotational degrees of freedom. Algorithms are designed specifically for compatibility with fine grain parallelism by reducing the number of data dependencies in the computation. By insisting on this compatibility, the method is capable of performing simulation on a much larger scale than previously possible. A two-dimensional simulation of supersonic flow over a wedge is carried out for the near-continuum limit where the gas is in equilibrium and the ideal solution can be used as a check on the accuracy of the gas model employed in the method. Also, a three-dimensional, Mach 8, rarefied flow about a finite-span flat plate at a 45 degree angle of attack was simulated. It utilized over 10 to the 7th particles carried through 400 discrete time steps in less than one hour of Cray-2 CPU time. This problem was chosen to exhibit the capability of the method in handling a large number of particles and a true three-dimensional geometry. 14 references

  14. Multi-Algorithm Particle Simulations with Spatiocyte.

    Science.gov (United States)

    Arjunan, Satya N V; Takahashi, Koichi

    2017-01-01

    As quantitative biologists get more measurements of spatially regulated systems such as cell division and polarization, simulation of reaction and diffusion of proteins using the data is becoming increasingly relevant to uncover the mechanisms underlying the systems. Spatiocyte is a lattice-based stochastic particle simulator for biochemical reaction and diffusion processes. Simulations can be performed at single molecule and compartment spatial scales simultaneously. Molecules can diffuse and react in 1D (filament), 2D (membrane), and 3D (cytosol) compartments. The implications of crowded regions in the cell can be investigated because each diffusing molecule has spatial dimensions. Spatiocyte adopts multi-algorithm and multi-timescale frameworks to simulate models that simultaneously employ deterministic, stochastic, and particle reaction-diffusion algorithms. Comparison of light microscopy images to simulation snapshots is supported by Spatiocyte microscopy visualization and molecule tagging features. Spatiocyte is open-source software and is freely available at http://spatiocyte.org .

  15. NON-EQUILIBRIUM HELIUM IONIZATION IN AN MHD SIMULATION OF THE SOLAR ATMOSPHERE

    International Nuclear Information System (INIS)

    Golding, Thomas Peter; Carlsson, Mats; Leenaarts, Jorrit

    2016-01-01

    The ionization state of the gas in the dynamic solar chromosphere can depart strongly from the instantaneous statistical equilibrium commonly assumed in numerical modeling. We improve on earlier simulations of the solar atmosphere that only included non-equilibrium hydrogen ionization by performing a 2D radiation-magnetohydrodynamics simulation featuring non-equilibrium ionization of both hydrogen and helium. The simulation includes the effect of hydrogen Lyα and the EUV radiation from the corona on the ionization and heating of the atmosphere. Details on code implementation are given. We obtain helium ion fractions that are far from their equilibrium values. Comparison with models with local thermodynamic equilibrium (LTE) ionization shows that non-equilibrium helium ionization leads to higher temperatures in wavefronts and lower temperatures in the gas between shocks. Assuming LTE ionization results in a thermostat-like behavior with matter accumulating around the temperatures where the LTE ionization fractions change rapidly. Comparison of DEM curves computed from our models shows that non-equilibrium ionization leads to more radiating material in the temperature range 11–18 kK, compared to models with LTE helium ionization. We conclude that non-equilibrium helium ionization is important for the dynamics and thermal structure of the upper chromosphere and transition region. It might also help resolve the problem that intensities of chromospheric lines computed from current models are smaller than those observed

  16. A non-equilibrium simulation of thermal constriction in a cascaded arc hydrogen plasma

    International Nuclear Information System (INIS)

    Peerenboom, K S C; Goedheer, W J; Van Dijk, J; Kroesen, G M W

    2014-01-01

    The cascaded arc hydrogen plasma of Pilot-PSI is studied in a non-LTE model. We demonstrate that the effect of vibrationally excited molecules on the heavy-particle-assisted dissociation is crucial for obtaining thermal constriction. To the best of our knowledge, thermal constriction has not been obtained before in a non-LTE simulation. Probably, realistic numerical studies of this type of plasma were hindered by numerical problems, preventing the non-LTE simulations to show characteristic physical mechanisms such as thermal constriction. In this paper we show that with the help of appropriate numerical strategies thermal constriction can be obtained in a non-LTE simulation. To this end, a new source term linearization technique is developed, which ensures physical solutions even near chemical equilibrium where the composition is dominated by chemical source terms. Results of the model are compared with experiments on Pilot-PSI and show good agreement with pressure and voltage measurements in the source. (paper)

  17. 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

  18. 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.

  19. Effects of the magnetic equilibrium on gyrokinetic simulations of tokamak microinstabilities

    Energy Technology Data Exchange (ETDEWEB)

    Wan, Weigang; Chen, Yang; Parker, Scott E. [Department of Physics, University of Colorado, Boulder, Colorado 80309 (United States); Groebner, Richard J. [General Atomics, Post Office Box 85068, San Diego, California 92186 (United States)

    2015-06-15

    The general geometry of the experimental tokamak magnetic equilibrium is implemented in the global gyrokinetic simulation code GEM. Compared to the general geometry, the well used Miller parameterization of the magnetic equilibrium is a good approximation in the core region and up to the top of the pedestal. Linear simulations indicate that results with the two geometries agree for r/a ≤ 0.9. However, in the edge region, the instabilities are sensitive to the magnetic equilibrium in both the L-mode and the H-mode plasmas. A small variation of the plasma shaping parameters leads to large changes to the edge instability.

  20. Equilibrium Eulerian approach for predicting the thermal field of a dispersion of small particles

    Energy Technology Data Exchange (ETDEWEB)

    Ferry, J. [University of Illinois, Urbana-Champaign, IL (United States). Center for Simulation of Advanced Rockets; Balachandar, S. [University of Illinois, Urbana-Champaign, IL (United States). Dept. of Theoretical and Applied Mechanics

    2005-02-01

    The equilibrium Eulerian method [J. Ferry, S. Balachandar, A fast Eulerian method for disperse two-phase flow, Int. J. Multiphase Flow 27 (7) (2001) 1199-1226] provides an accurate approximation to the velocity field of sufficiently small dispersed particles in a turbulent fluid. In particular, it captures the important physics of particle response to turbulent flow, such as preferential concentration and turbophoresis. It is therefore employed as an efficient alternative to solving a PDE to determine the particle velocity field. Here we explore two possible extensions of this method to determine the particle temperature field accurately and efficiently, as functions of the underlying fluid velocity and temperature fields. Both extensions are theoretically shown to be highly accurate for asymptotically small particles. Their behavior for finite-size particles is assessed in a DNS of turbulent channel flow (Re{sub {tau}} = 150) with a passive temperature field (Pr = 1). Here it is found that although the order of accuracy of the two extensions is the same, the constant factor by which one is superior to the other can be quite large, so the less accurate extension is appropriate only in the case of a very small mechanical-to-thermal response time ratio. (Author)

  1. Gyrokinetic particle simulation of neoclassical transport

    International Nuclear Information System (INIS)

    Lin, Z.; Tang, W.M.; Lee, W.W.

    1995-01-01

    A time varying weighting (δf ) scheme for gyrokinetic particle simulation is applied to a steady-state, multispecies simulation of neoclassical transport. Accurate collision operators conserving momentum and energy are developed and implemented. Simulation results using these operators are found to agree very well with neoclassical theory. For example, it is dynamically demonstrated that like-particle collisions produce no particle flux and that the neoclassical fluxes are ambipolar for an ion--electron plasma. An important physics feature of the present scheme is the introduction of toroidal flow to the simulations. Simulation results are in agreement with the existing analytical neoclassical theory. The poloidal electric field associated with toroidal mass flow is found to enhance density gradient-driven electron particle flux and the bootstrap current while reducing temperature gradient-driven flux and current. Finally, neoclassical theory in steep gradient profile relevant to the edge regime is examined by taking into account finite banana width effects. In general, in the present work a valuable new capability for studying important aspects of neoclassical transport inaccessible by conventional analytical calculation processes is demonstrated. copyright 1995 American Institute of Physics

  2. Diffusion in Liquids : Equilibrium Molecular Simulations and Predictive Engineering Models

    NARCIS (Netherlands)

    Liu, X.

    2013-01-01

    The aim of this thesis is to study multicomponent diffusion in liquids using Molecular Dynamics (MD) simulations. Diffusion plays an important role in mass transport processes. In binary systems, mass transfer processes have been studied extensively using both experiments and molecular simulations.

  3. Interactive methods for exploring particle simulation data

    Energy Technology Data Exchange (ETDEWEB)

    Co, Christopher S.; Friedman, Alex; Grote, David P.; Vay, Jean-Luc; Bethel, E. Wes; Joy, Kenneth I.

    2004-05-01

    In this work, we visualize high-dimensional particle simulation data using a suite of scatter plot-based visualizations coupled with interactive selection tools. We use traditional 2D and 3D projection scatter plots as well as a novel oriented disk rendering style to convey various information about the data. Interactive selection tools allow physicists to manually classify ''interesting'' sets of particles that are highlighted across multiple, linked views of the data. The power of our application is the ability to correspond new visual representations of the simulation data with traditional, well understood visualizations. This approach supports the interactive exploration of the high-dimensional space while promoting discovery of new particle behavior.

  4. 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.

  5. Simulation of non-equilibrium many body electrons in RTD

    Directory of Open Access Journals (Sweden)

    A. H. Rezvani

    2001-06-01

    Full Text Available   We inspected the exact solution of double barrier quantum well. The choice of proper boundary conditions has been taken into account. We eveluated the mechanism of resonant in this device. The density correlation matrix was calculated by using the exact solution of the time-dependent generalized nonlinear Schrodinger equation in the presence of electron-electron interaction. The result shows that there is no correlation dependence among the electrons at the equilibrium between contact regions. After biasing, we have calculated the density correlation matrix in the transient and steady state. The results of our calculations show the oscillatory plasmon current in the state of transient, while in the steaby state the correlation among the phase of electrons observed to be oscillatory in the whole region of the device.

  6. Simulations of reactive transport and precipitation with smoothed particle hydrodynamics

    Science.gov (United States)

    Tartakovsky, Alexandre M.; Meakin, Paul; Scheibe, Timothy D.; Eichler West, Rogene M.

    2007-03-01

    A numerical model based on smoothed particle hydrodynamics (SPH) was developed for reactive transport and mineral precipitation in fractured and porous materials. Because of its Lagrangian particle nature, SPH has several advantages for modeling Navier-Stokes flow and reactive transport including: (1) in a Lagrangian framework there is no non-linear term in the momentum conservation equation, so that accurate solutions can be obtained for momentum dominated flows and; (2) complicated physical and chemical processes such as surface growth due to precipitation/dissolution and chemical reactions are easy to implement. In addition, SPH simulations explicitly conserve mass and linear momentum. The SPH solution of the diffusion equation with fixed and moving reactive solid-fluid boundaries was compared with analytical solutions, Lattice Boltzmann [Q. Kang, D. Zhang, P. Lichtner, I. Tsimpanogiannis, Lattice Boltzmann model for crystal growth from supersaturated solution, Geophysical Research Letters, 31 (2004) L21604] simulations and diffusion limited aggregation (DLA) [P. Meakin, Fractals, scaling and far from equilibrium. Cambridge University Press, Cambridge, UK, 1998] model simulations. To illustrate the capabilities of the model, coupled three-dimensional flow, reactive transport and precipitation in a fracture aperture with a complex geometry were simulated.

  7. Partially linearized algorithms in gyrokinetic particle simulation

    Energy Technology Data Exchange (ETDEWEB)

    Dimits, A.M.; Lee, W.W.

    1990-10-01

    In this paper, particle simulation algorithms with time-varying weights for the gyrokinetic Vlasov-Poisson system have been developed. The primary purpose is to use them for the removal of the selected nonlinearities in the simulation of gradient-driven microturbulence so that the relative importance of the various nonlinear effects can be assessed. It is hoped that the use of these procedures will result in a better understanding of the transport mechanisms and scaling in tokamaks. Another application of these algorithms is for the improvement of the numerical properties of the simulation plasma. For instance, implementations of such algorithms (1) enable us to suppress the intrinsic numerical noise in the simulation, and (2) also make it possible to regulate the weights of the fast-moving particles and, in turn, to eliminate the associated high frequency oscillations. Examples of their application to drift-type instabilities in slab geometry are given. We note that the work reported here represents the first successful use of the weighted algorithms in particle codes for the nonlinear simulation of plasmas.

  8. Partially linearized algorithms in gyrokinetic particle simulation

    International Nuclear Information System (INIS)

    Dimits, A.M.; Lee, W.W.

    1990-10-01

    In this paper, particle simulation algorithms with time-varying weights for the gyrokinetic Vlasov-Poisson system have been developed. The primary purpose is to use them for the removal of the selected nonlinearities in the simulation of gradient-driven microturbulence so that the relative importance of the various nonlinear effects can be assessed. It is hoped that the use of these procedures will result in a better understanding of the transport mechanisms and scaling in tokamaks. Another application of these algorithms is for the improvement of the numerical properties of the simulation plasma. For instance, implementations of such algorithms (1) enable us to suppress the intrinsic numerical noise in the simulation, and (2) also make it possible to regulate the weights of the fast-moving particles and, in turn, to eliminate the associated high frequency oscillations. Examples of their application to drift-type instabilities in slab geometry are given. We note that the work reported here represents the first successful use of the weighted algorithms in particle codes for the nonlinear simulation of plasmas

  9. Track-structure simulations for charged particles.

    Science.gov (United States)

    Dingfelder, Michael

    2012-11-01

    Monte Carlo track-structure simulations provide a detailed and accurate picture of radiation transport of charged particles through condensed matter of biological interest. Liquid water serves as a surrogate for soft tissue and is used in most Monte Carlo track-structure codes. Basic theories of radiation transport and track-structure simulations are discussed and differences compared to condensed history codes highlighted. Interaction cross sections for electrons, protons, alpha particles, and light and heavy ions are required input data for track-structure simulations. Different calculation methods, including the plane-wave Born approximation, the dielectric theory, and semi-empirical approaches are presented using liquid water as a target. Low-energy electron transport and light ion transport are discussed as areas of special interest.

  10. Loading relativistic Maxwell distributions in particle simulations

    Science.gov (United States)

    Zenitani, S.

    2015-12-01

    In order to study energetic plasma phenomena by using particle-in-cell (PIC) and Monte-Carlo simulations, we need to deal with relativistic velocity distributions in these simulations. However, numerical algorithms to deal with relativistic distributions are not well known. In this contribution, we overview basic algorithms to load relativistic Maxwell distributions in PIC and Monte-Carlo simulations. 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 newly 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.

  11. Non-equilibrium chemistry and cooling in simulations of galaxy formation

    NARCIS (Netherlands)

    Richings, Alexander James

    2015-01-01

    In this thesis we used numerical simulations to explore the role that chemistry plays in galaxy formation. Simulations of galaxies often assume chemical equilibrium, where the chemical reactions between ions and molecules have reached a steady state. However, this assumption may not be valid if the

  12. Coupling microscopic and mesoscopic scales to simulate chemical equilibrium between a nanometric carbon cluster and detonation products fluid.

    Science.gov (United States)

    Bourasseau, Emeric; Maillet, Jean-Bernard

    2011-04-21

    This paper presents a new method to obtain chemical equilibrium properties of detonation products mixtures including a solid carbon phase. In this work, the solid phase is modelled through a mesoparticle immersed in the fluid, such that the heterogeneous character of the mixture is explicitly taken into account. Inner properties of the clusters are taken from an equation of state obtained in a previous work, and interaction potential between the nanocluster and the fluid particles is derived from all-atoms simulations using the LCBOPII potential (Long range Carbon Bond Order Potential II). It appears that differences in chemical equilibrium results obtained with this method and the "composite ensemble method" (A. Hervouet et al., J. Phys. Chem. B, 2008, 112.), where fluid and solid phases are considered as non-interacting, are not significant, underlining the fact that considering the inhomogeneity of such system is crucial.

  13. 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.

  14. 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.

  15. 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

  16. 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)

  17. 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

  18. Non-equilibrium work distribution for interacting colloidal particles under friction

    International Nuclear Information System (INIS)

    Gomez-Solano, Juan Ruben; July, Christoph; Mehl, Jakob; Bechinger, Clemens

    2015-01-01

    We experimentally investigate the non-equilibrium steady-state distribution of the work done by an external force on a mesoscopic system with many coupled degrees of freedom: a colloidal crystal mechanically driven across a commensurate periodic light field. Since this system mimics the spatiotemporal dynamics of a crystalline surface moving on a corrugated substrate, our results show general properties of the work distribution for atomically flat surfaces undergoing friction. We address the role of several parameters which can influence the shape of the work distribution, e.g. the number of particles used to locally probe the properties of the system and the time interval to measure the work. We find that, when tuning the control parameters to induce particle depinning from the substrate, there is an abrupt change of the shape of the work distribution. While in the completely static and sliding friction regimes the work distribution is Gaussian, non-Gaussian tails show up due to the spatiotemporal heterogeneity of the particle dynamics during the transition between these two regimes. (paper)

  19. Equilibrium statistical mechanics of strongly coupled plasmas by numerical simulation

    International Nuclear Information System (INIS)

    DeWitt, H.E.

    1977-01-01

    Numerical experiments using the Monte Carlo method have led to systematic and accurate results for the thermodynamic properties of strongly coupled one-component plasmas and mixtures of two nuclear components. These talks are intended to summarize the results of Monte Carlo simulations from Paris and from Livermore. Simple analytic expressions for the equation of state and other thermodynamic functions have been obtained in which there is a clear distinction between a lattice-like static portion and a thermal portion. The thermal energy for the one-component plasma has a simple power dependence on temperature, (kT)/sup 3 / 4 /, that is identical to Monte Carlo results obtained for strongly coupled fluids governed by repulsive l/r/sup n/ potentials. For two-component plasmas the ion-sphere model is shown to accurately represent the static portion of the energy. Electron screening is included in the Monte Carlo simulations using linear response theory and the Lindhard dielectric function. Free energy expressions have been constructed for one and two component plasmas that allow easy computation of all thermodynamic functions

  20. Improving firm performance in out-of-equilibrium, deregulated markets using feedback simulation models

    International Nuclear Information System (INIS)

    Gary, S.; Larsen, E.R.

    2000-01-01

    Deregulation has reshaped the utility sector in many countries around the world. Organisations in these deregulated industries must adopt new polices which guide strategic decisions, in an uncertain and unfamiliar environment, that determine the short- and long-term fate of their companies. Traditional economic equilibrium models do not adequately address the issues facing these organisations in the shift towards deregulated market competition. Equilibrium assumptions break down in the out-of-equilibrium transition to competitive markets, and therefore different underpinning assumptions must be adopted in order to guide management in these periods. Simulation models incorporating information feedback through behavioural policies fill the void left by equilibrium models and support strategic policy analysis in out-of-equilibrium markets. As an example, we present a feedback simulation model developed to examine firm and industry level performance consequences of new generation capacity investment policies in the deregulated UK electricity sector. The model explicitly captures behavioural decision polices of boundedly rational managers and avoids equilibrium assumptions. Such models are essential to help managers evaluate the performance impact of various strategic policies in environments in which disequilibrum behaviour dominates. (Author)

  1. Equilibrium fuel-management simulations for 1.2% SEU in a CANDU 6

    International Nuclear Information System (INIS)

    Younis, M.H.; Boczar, P.G.

    1989-06-01

    Fuel-management simulations have been performed for 1.2% SEU in a CANDU 6 reactor at equilibrium, for three fuel-management options: axial shuffling; a regular 2-bundling shift with the adjuster rods removed from the core; and a regular 2-bundle shift with the adjuster rods present. Both time-average and time-dependent simulations were performed, from which the physics characteristics of the cores at equilibrium were estimated. Power and power-boost envelopes were derived for both 37-element fuel, and the advanced CANFLEX bundle

  2. Contribution from the interaction Hamiltonian to the expectation value of particle number with the non-equilibrium quantum field theory

    International Nuclear Information System (INIS)

    Hotta, Ryuuichi; Morozumi, Takuya; Takata, Hiroyuki

    2012-01-01

    We develop the method analyzing particle number non-conserving phenomena with non-equilibrium quantum field-theory. In this study, we consider a CP violating model with interaction Hamiltonian that breaks particle number conservation. To derive the quantum Boltzmann equation for the particle number, we solve Schwinger-Dyson equation, which are obtained from two particle irreducible closed-time-path (2PI CTP) effective action. In this calculation, we show the contribution from interaction Hamiltonian to the time evolution of expectation value of particle number.

  3. Particle Swarm Optimization Algorithm Coupled with Finite Element Limit Equilibrium Method for Geotechnical Practices

    Directory of Open Access Journals (Sweden)

    Hongjun Li

    2012-01-01

    Full Text Available This paper proposes a modified particle swarm optimization algorithm coupled with the finite element limit equilibrium method (FELEM for the minimum factor of safety and the location of associated noncircular critical failure surfaces for various geotechnical practices. During the search process, the stress compatibility constraints coupled with the geometrical and kinematical compatibility constraints are firstly established based on the features of slope geometry and stress distribution to guarantee realistic slip surfaces from being unreasonable. Furthermore, in the FELEM, based on rigorous theoretical analyses and derivation, it is noted that the physical meaning of the factor of safety can be formulated on the basis of strength reserving theory rather than the overloading theory. Consequently, compared with the limit equilibrium method (LEM and the shear strength reduction method (SSRM through several numerical examples, the FELEM in conjunction with the improved search strategy is proved to be an effective and efficient approach to routine analysis and design in geotechnical practices with a high level of confidence.

  4. An experimental chamber simulating the equilibrium between radon and its daughters in mine air

    International Nuclear Information System (INIS)

    Domanski, T.; Chruscielewski, W.; Orzechowski, W.

    1981-01-01

    An experimental chamber simulating the equilibrium between radon and its daughters in uranium mine air is described. The apparatus is useful for testing track detectors, air samplers, masks and filters and for determining occupational exposures. Increasing the humidity of the chamber air and increasing the amounts of aerosol injected both increase the values of the equilibrium factor, F. The equilibrium in the chamber air decreases after the aerosol injection but by using controlled pulse injections it was shown that the stability of F could be maintained inside the chamber for 4 hours. Results are also given for the structure of the equilibrium between radon and its daughters Qsub(i)/Q 0 in the chamber air as a function of the chamber air factor F and also for the potential α-energy of unattached products in relation to the total α-potential energy of radon daughter products in the chamber air as a function of factor F. (U.K.)

  5. Interaction between the neoclassical equilibrium and microturbulence in gyrokinetic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Oberparleiter, Michael

    2015-07-10

    For the application of the nuclear fusion of hydrogen as a heat source for electricity generation understanding of the magnetic fuel confinement is crucial. Most of the cross-field transport in modern-day tokamaks is carried by turbulence driven by steep pressure gradients. Background neoclassical transport, however, provides a steady level of cross-field flux even in cases when turbulence becomes weak or suppressed. The goal of this work is to quantify how neoclassical (NC) effects and turbulence can influence each other. For this purpose the nonlinear gyrokinetic turbulence code GENE is employed. Firstly, its ability to self-consistently calculate the NC radial electric field is successfully benchmarked against the radial force balance equation and NC transport in the plasma region close to the center of a tokamak is studied. In the next step a model system where a long-wavelength external potential is imposed on ion temperature gradient-driven (ITG) turbulence is investigated. It is found that the self-generated shear flow pattern of the turbulence adapts to the imposed pattern and a small external shear is sufficient to notably reduce turbulent transport. Motivated by this global ITG simulations with fixed pressure gradient profiles are performed with and without inclusion of NC effects. Their comparison reveals that the NC field enhances turbulent transport by 20-30 % for a ratio of ion gyroradius and device radius larger than 1/300. An explanation is that the NC field aligns a region of low shear with the maximum of the gradient profile where the turbulent drive is strongest. Further investigation reveals that NC effects also change the dependence of the system on collisionality or safety factor. Finally, in physically more comprehensive simulations with fixed power input and a self-consistently evolving temperature profile, the additional NC transport channel is found to reduce the frequency and amplitude of intermittent turbulent transport bursts.

  6. Phase diagram and structural evolution of tin/indium (Sn/In) nanosolder particles: from a non-equilibrium state to an equilibrium state.

    Science.gov (United States)

    Shu, Yang; Ando, Teiichi; Yin, Qiyue; Zhou, Guangwen; Gu, Zhiyong

    2017-08-31

    A binary system of tin/indium (Sn/In) in the form of nanoparticles was investigated for phase transitions and structural evolution at different temperatures and compositions. The Sn/In nanosolder particles in the composition range of 24-72 wt% In were synthesized by a surfactant-assisted chemical reduction method under ambient conditions. The morphology and microstructure of the as-synthesized nanoparticles were analyzed by scanning electron microscopy (SEM), high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED) and X-ray diffraction (XRD). HRTEM and SAED identified InSn 4 and In, with some Sn being detected by XRD, but no In 3 Sn was observed. The differential scanning calorimetry (DSC) thermographs of the as-synthesized nanoparticles exhibited an endothermic peak at around 116 °C, which is indicative of the metastable eutectic melting of InSn 4 and In. When the nanosolders were subjected to heat treatment at 50-225 °C, the equilibrium phase In 3 Sn appeared while Sn disappeared. The equilibrium state was effectively attained at 225 °C. A Tammann plot of the DSC data of the as-synthesized nanoparticles indicated that the metastable eutectic composition is about 62% In, while that of the DSC data of the 225 °C heat-treated nanoparticles yielded a eutectic composition of 54% In, which confirmed the attainment of the equilibrium state at 225 °C. The phase boundaries estimated from the DSC data of heat-treated Sn/In nanosolder particles matched well with those in the established Sn-In equilibrium phase diagram. The phase transition behavior of Sn/In nanosolders leads to a new understanding of binary alloy particles at the nanoscale, and provides important information for their low temperature soldering processing and applications.

  7. NON-EQUILIBRIUM IONIZATION MODELING OF THE CURRENT SHEET IN A SIMULATED SOLAR ERUPTION

    International Nuclear Information System (INIS)

    Shen Chengcai; Reeves, Katharine K.; Raymond, John C.; Murphy, Nicholas A.; Ko, Yuan-Kuen; Lin Jun; Mikić, Zoran; Linker, Jon A.

    2013-01-01

    The current sheet that extends from the top of flare loops and connects to an associated flux rope is a common structure in models of coronal mass ejections (CMEs). To understand the observational properties of CME current sheets, we generated predictions from a flare/CME model to be compared with observations. We use a simulation of a large-scale CME current sheet previously reported by Reeves et al. This simulation includes ohmic and coronal heating, thermal conduction, and radiative cooling in the energy equation. Using the results of this simulation, we perform time-dependent ionization calculations of the flow in a CME current sheet and construct two-dimensional spatial distributions of ionic charge states for multiple chemical elements. We use the filter responses from the Atmospheric Imaging Assembly (AIA) on the Solar Dynamics Observatory and the predicted intensities of emission lines to compute the count rates for each of the AIA bands. The results show differences in the emission line intensities between equilibrium and non-equilibrium ionization. The current sheet plasma is underionized at low heights and overionized at large heights. At low heights in the current sheet, the intensities of the AIA 94 Å and 131 Å channels are lower for non-equilibrium ionization than for equilibrium ionization. At large heights, these intensities are higher for non-equilibrium ionization than for equilibrium ionization inside the current sheet. The assumption of ionization equilibrium would lead to a significant underestimate of the temperature low in the current sheet and overestimate at larger heights. We also calculate the intensities of ultraviolet lines and predict emission features to be compared with events from the Ultraviolet Coronagraph Spectrometer on the Solar and Heliospheric Observatory, including a low-intensity region around the current sheet corresponding to this model

  8. Recent progress of hybrid simulation for energetic particles and MHD

    International Nuclear Information System (INIS)

    Todo, Y.

    2013-01-01

    Several hybrid simulation models have been constructed to study the evolution of Alfven eigenmodes destabilized by energetic particles. Recent hybrid simulation results of energetic particle driven instabilities are presented in this paper. (J.P.N.)

  9. 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.

  10. 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.

  11. Progress of laser-plasma interaction simulations with the particle-in-cell code

    International Nuclear Information System (INIS)

    Sakagami, Hitoshi; Kishimoto, Yasuaki; Sentoku, Yasuhiko; Taguchi, Toshihiro

    2005-01-01

    As the laser-plasma interaction is a non-equilibrium, non-linear and relativistic phenomenon, we must introduce a microscopic method, namely, the relativistic electromagnetic PIC (Particle-In-Cell) simulation code. The PIC code requires a huge number of particles to validate simulation results, and its task is very computation-intensive. Thus simulation researches by the PIC code have been progressing along with advances in computer technology. Recently, parallel computers with tremendous computational power have become available, and thus we can perform three-dimensional PIC simulations for the laser-plasma interaction to investigate laser fusion. Some simulation results are shown with figures. We discuss a recent trend of large-scale PIC simulations that enable direct comparison between experimental facts and computational results. We also discharge/lightning simulations by the extended PIC code, which include various atomic and relaxation processes. (author)

  12. Improved Simulation of the Pre-equilibrium Triton Emission in Nuclear Reactions Induced by Nucleons

    Science.gov (United States)

    Konobeyev, A. Yu.; Fischer, U.; Pereslavtsev, P. E.; Blann, M.

    2014-04-01

    A new approach is proposed for the calculation of non-equilibrium triton energy distributions in nuclear reactions induced by nucleons of intermediate energies. It combines models describing the nucleon pick-up, the coalescence and the triton knock-out processes. Emission and absorption rates for excited particles are represented by the pre-equilibrium hybrid model. The model of Sato, Iwamoto, Harada is used to describe the nucleon pick-up and the coalescence of nucleons from exciton configurations starting from (2p,1h) states. The contribution of the direct nucleon pick-up is described phenomenologically. Multiple pre-equilibrium emission of tritons is accounted for. The calculated triton energy distributions are compared with available experimental data.

  13. 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

  14. TESTING STRICT HYDROSTATIC EQUILIBRIUM IN SIMULATED CLUSTERS OF GALAXIES: IMPLICATIONS FOR A1689

    International Nuclear Information System (INIS)

    Molnar, S. M.; Umetsu, K.; Chiu, I.-N.; Chen, P.; Hearn, N.; Broadhurst, T.; Bryan, G.; Shang, C.

    2010-01-01

    Accurate mass determination of clusters of galaxies is crucial if they are to be used as cosmological probes. However, there are some discrepancies between cluster masses determined based on gravitational lensing and X-ray observations assuming strict hydrostatic equilibrium (i.e., the equilibrium gas pressure is provided entirely by thermal pressure). Cosmological simulations suggest that turbulent gas motions remaining from hierarchical structure formation may provide a significant contribution to the equilibrium pressure in clusters. We analyze a sample of massive clusters of galaxies drawn from high-resolution cosmological simulations and find a significant contribution (20%-45%) from non-thermal pressure near the center of relaxed clusters, and, in accord with previous studies, a minimum contribution at about 0.1 R vir , growing to about 30%-45% at the virial radius, R vir . Our results strongly suggest that relaxed clusters should have significant non-thermal support in their core region. As an example, we test the validity of strict hydrostatic equilibrium in the well-studied massive galaxy cluster A1689 using the latest high-resolution gravitational lensing and X-ray observations. We find a contribution of about 40% from non-thermal pressure within the core region of A1689, suggesting an alternate explanation for the mass discrepancy: the strict hydrostatic equilibrium is not valid in this region.

  15. An Iterative Algorithm to Determine the Dynamic User Equilibrium in a Traffic Simulation Model

    Science.gov (United States)

    Gawron, C.

    An iterative algorithm to determine the dynamic user equilibrium with respect to link costs defined by a traffic simulation model is presented. Each driver's route choice is modeled by a discrete probability distribution which is used to select a route in the simulation. After each simulation run, the probability distribution is adapted to minimize the travel costs. Although the algorithm does not depend on the simulation model, a queuing model is used for performance reasons. The stability of the algorithm is analyzed for a simple example network. As an application example, a dynamic version of Braess's paradox is studied.

  16. Electron gun simulation with CST PARTICLE STUDIO

    International Nuclear Information System (INIS)

    Spachmann, Holger; Becker, Ulrich

    2006-01-01

    This paper introduces CST PARTICLE STUDIO TM , a specialist tool for the fast and accurate design and analysis of 3D electron guns. The new software is based on the multi-purpose electromagnetic solvers of the CST STUDIO family and incorporates their powerful modelling capabilities as well as successful algorithms of the MAFIA-TS simulators. The underlying theory of the PBA based field solvers and the used tracking technique is presented and some examples of application demonstrate the current status of the software

  17. 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

  18. A numerical model for simulating electroosmotic micro- and nanochannel flows under non-Boltzmann equilibrium

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Kyoungjin; Kwak, Ho Sang [School of Mechanical Engineering, Kumoh National Institute of Technology, 1 Yangho, Gumi, Gyeongbuk 730-701 (Korea, Republic of); Song, Tae-Ho, E-mail: kimkj@kumoh.ac.kr, E-mail: hskwak@kumoh.ac.kr, E-mail: thsong@kaist.ac.kr [Department of Mechanical, Aerospace and Systems Engineering, Korea Advanced Institute of Science and Technology, 373-1 Guseong, Yuseong, Daejeon 305-701 (Korea, Republic of)

    2011-08-15

    This paper describes a numerical model for simulating electroosmotic flows (EOFs) under non-Boltzmann equilibrium in a micro- and nanochannel. The transport of ionic species is represented by employing the Nernst-Planck equation. Modeling issues related to numerical difficulties are discussed, which include the handling of boundary conditions based on surface charge density, the associated treatment of electric potential and the evasion of nonlinearity due to the electric body force. The EOF in the entrance region of a straight channel is examined. The numerical results show that the present model is useful for the prediction of the EOFs requiring a fine resolution of the electric double layer under either the Boltzmann equilibrium or non-equilibrium. Based on the numerical results, the correlation between the surface charge density and the zeta potential is investigated.

  19. Particle-in-cell Simulation of Dipolarization Front Associated Whistlers

    Science.gov (United States)

    Lin, D.; Scales, W.; Ganguli, G.; Crabtree, C. E.

    2017-12-01

    Dipolarization fronts (DFs) are dipolarized magnetic field embedded in the Earthward propagating bursty bulk flows (BBFs), which separates the hot, tenuous high-speed flow from the cold, dense, and slowly convecting surrounding plasma [Runov et al. 2011]. Broadband fluctuations have been observed at DFs including the electromagnetic whistler waves and electrostatic lower hybrid waves in the Very Low Frequency (VLF) range [e.g., Zhou et al. 2009, Deng et al. 2010]. There waves are suggested to be able heat electrons and play a critical role in the plasma sheet dynamics [Chaston et al., 2012, Angelopoulos et al., 2013]. However, their generation mechanism and role in the energy conversion are still under debate. The gradient scale of magnetic field, plasma density at DFs in the near-Earth magnetotail is comparable to or lower than the ion gyro radius [Runov et al., 2011, Fu et al., 2012, Breuillard et al., 2016]. Such strongly inhomogeneous configuration could be unstable to the electron-ion hybrid (EIH) instability, which arises from strongly sheared transverse flow and is in the VLF range [Ganguli et al. 1988, Ganguli et al. 2014]. The equilibrium of the EIH theory implies an anisotropy of electron temperature, which are likely to drive the whistler waves observed in DFs [Deng et al., 2010, Gary et al., 2011]. In order to better understand how the whistler waves are generated in DFs and whether the EIH theory is applicable, a fully electromagnetic particle-in-cell (EMPIC) model is used to simulate the EIH instability with similar equilibrium configurations in DF observations. The EMPIC model deals with three dimensions in the velocity space and two dimensions in the configuration space, which is quite ready to include the third configuration dimension. Simulation results will be shown in this presentation.

  20. Numerical simulation of hypersonic inlet flows with equilibrium or finite rate chemistry

    Science.gov (United States)

    Yu, Sheng-Tao; Hsieh, Kwang-Chung; Shuen, Jian-Shun; Mcbride, Bonnie J.

    1988-01-01

    An efficient numerical program incorporated with comprehensive high temperature gas property models has been developed to simulate hypersonic inlet flows. The computer program employs an implicit lower-upper time marching scheme to solve the two-dimensional Navier-Stokes equations with variable thermodynamic and transport properties. Both finite-rate and local-equilibrium approaches are adopted in the chemical reaction model for dissociation and ionization of the inlet air. In the finite rate approach, eleven species equations coupled with fluid dynamic equations are solved simultaneously. In the local-equilibrium approach, instead of solving species equations, an efficient chemical equilibrium package has been developed and incorporated into the flow code to obtain chemical compositions directly. Gas properties for the reaction products species are calculated by methods of statistical mechanics and fit to a polynomial form for C(p). In the present study, since the chemical reaction time is comparable to the flow residence time, the local-equilibrium model underpredicts the temperature in the shock layer. Significant differences of predicted chemical compositions in shock layer between finite rate and local-equilibrium approaches have been observed.

  1. Quasi-Particle Relaxation and Quantum Femtosecond Magnetism in Non-Equilibrium Phases of Insulating Manganites

    Science.gov (United States)

    Perakis, Ilias; Kapetanakis, Myron; Lingos, Panagiotis; Barmparis, George; Patz, A.; Li, T.; Wang, Jigang

    We study the role of spin quantum fluctuations driven by photoelectrons during 100fs photo-excitation of colossal magneto-resistive manganites in anti-ferromagnetic (AFM) charge-ordered insulating states with Jahn-Teller distortions. Our mean-field calculation of composite fermion excitations demonstrates that spin fluctuations reduce the energy gap by quasi-instantaneously deforming the AFM background, thus opening a conductive electronic pathway via FM correlation. We obtain two quasi-particle bands with distinct spin-charge dynamics and dependence on lattice distortions. To connect with fs-resolved spectroscopy experiments, we note the emergence of fs magnetization in the low-temperature magneto-optical signal, with threshold dependence on laser intensity characteristic of a photo-induced phase transition. Simultaneously, the differential reflectivity shows bi-exponential relaxation, with fs component, small at low intensity, exceeding ps component above threshold for fs AFM-to-FM switching. This suggests the emergence of a non-equilibrium metallic FM phase prior to establishment of a new lattice structure, linked with quantum magnetism via spin/charge/lattice couplings for weak magnetic fields.

  2. Equilibrium of particle nitrite with gas phase HONO: Tropospheric measurements in the high Arctic during polar sunrise

    Science.gov (United States)

    Li, Shao-Meng

    1994-12-01

    Gas phase HONO(g) and nitrite in particles of formation rate from HONO(g) photolysis was greater than from the photolysis of both O3 and CH2O by more than one order of magnitude during the sunlit period and led to moderately high levels of OH, e.g., 3×105 molecules cm-3 OH at noontime on April 5. Particle nitrite measurements showed a gradual increase in concentrations with increasing solar insolation, but the concentrations were generally less than 10 ppt. The pH and the sulfate molar concentrations of the particles and the water vapor mixing ratio indicate that the particles were highly acidic being approximately 70% (W/W) H2SO4 solution. In such highly concentrated H2SO4 solution, most particle nitrite should exist as hydrated nitrosonium ion H2ONO+. Taking this into consideration, the particle nitrite was in an approximate equilibrium with the measured HONO(g). This equilibrium, with HONO(g) rapidly photolyzed, was a good indication that the particles were effective sources of HONO(g) and implied rapid production of particle N(+III) during this period. Two possible pathways leading to the formation of particle N(+III) species are suggested, i.e., reduction of HNO3(aq) by SO2(g) and reduction of NO3-; (aq) by Br- (aq). However, N2O5 reaction with NaBr cannot be ruled out as the alternative HONO(g) formation mechanism which bypasses the equilibrium.

  3. Optimization of Particle Search Algorithm for CFD-DEM Simulations

    Directory of Open Access Journals (Sweden)

    G. Baryshev

    2013-09-01

    Full Text Available Discrete element method has numerous applications in particle physics. However, simulating particles as discrete entities can become costly for large systems. In time-driven DEM simulation most computation time is taken by contact search stage. We propose an efficient collision detection method which is based on sorting particles by their coordinates. Using multiple sorting criteria allows minimizing number of potential neighbours and defines fitness of this approach for simulation of massive systems in 3D. This method is compared to a common approach that consists of placing particles onto a grid of cells. Advantage of the new approach is independence of simulation parameters upon particle radius and domain size.

  4. Particle-transport simulation with the Monte Carlo method

    International Nuclear Information System (INIS)

    Carter, L.L.; Cashwell, E.D.

    1975-01-01

    Attention is focused on the application of the Monte Carlo method to particle transport problems, with emphasis on neutron and photon transport. Topics covered include sampling methods, mathematical prescriptions for simulating particle transport, mechanics of simulating particle transport, neutron transport, and photon transport. A literature survey of 204 references is included. (GMT)

  5. Validity of Saha's equation of thermal ionization for negatively charged spherical particles in complex plasmas in thermal equilibrium

    International Nuclear Information System (INIS)

    Sodha, M. S.; Mishra, S. K.

    2011-01-01

    The authors have discussed the validity of Saha's equation for the charging of negatively charged spherical particles in a complex plasma in thermal equilibrium, even when the tunneling of the electrons, through the potential energy barrier surrounding the particle is considered. It is seen that the validity requires the probability of tunneling of an electron through the potential energy barrier surrounding the particle to be independent of the direction (inside to outside and vice versa) or in other words the Born's approximation should be valid.

  6. Numerical simulation of particle settling and cohesion in liquid

    Energy Technology Data Exchange (ETDEWEB)

    Johno, Y; Nakashima, K; Shigematsu, T; Ono, B [SASEBO National College of Technology, 1-1 Okishin, Sasebo, Nagasaki, 857-1193 (Japan); Satomi, M, E-mail: yjohno@post.cc.sasebo.ac.j [Sony Semiconductor Kyushu Corporation, Kikuchigun, Kumamoto (Japan)

    2009-02-01

    In this study, the motions of particles and particle clusters in liquid were numerically simulated. The particles of two sizes (Dp=40mum and 20mum) settle while repeating cohesion and dispersion, and finally the sediment of particles are formed at the bottom of a hexahedron container which is filled up with pure water. The flow field was solved with the Navier-Stokes equations and the particle motions were solved with the Lagrangian-type motion equations, where the interaction between fluid and particles due to drag forces were taken into account. The collision among particles was calculated using Distinct Element Method (DEM), and the effects of cohesive forces by van der Waals force acting on particle contact points were taken into account. Numerical simulations were performed under conditions in still flow and in shear flow. It was found that the simulation results enable us to know the state of the particle settling and the particle condensation.

  7. Monte Carlo simulations for thermodynamical properties calculations of plasmas at thermodynamical equilibrium. Applications to opacity and equation of state calculations

    International Nuclear Information System (INIS)

    Gilles, D.

    2005-01-01

    This report is devoted to illustrate the power of a Monte Carlo (MC) simulation code to study the thermodynamical properties of a plasma, composed of classical point particles at thermodynamical equilibrium. Such simulations can help us to manage successfully the challenge of taking into account 'exactly' all classical correlations between particles due to density effects, unlike analytical or semi-analytical approaches, often restricted to low dense plasmas. MC simulations results allow to cover, for laser or astrophysical applications, a wide range of thermodynamical conditions from more dense (and correlated) to less dense ones (where potentials are long ranged type). Therefore Yukawa potentials, with a Thomas-Fermi temperature- and density-dependent screening length, are used to describe the effective ion-ion potentials. In this report we present two MC codes ('PDE' and 'PUCE') and applications performed with these codes in different fields (spectroscopy, opacity, equation of state). Some examples of them are discussed and illustrated at the end of the report. (author)

  8. Analysis of three-phase equilibrium conditions for methane hydrate by isometric-isothermal molecular dynamics simulations

    Science.gov (United States)

    Yuhara, Daisuke; Brumby, Paul E.; Wu, David T.; Sum, Amadeu K.; Yasuoka, Kenji

    2018-05-01

    To develop prediction methods of three-phase equilibrium (coexistence) conditions of methane hydrate by molecular simulations, we examined the use of NVT (isometric-isothermal) molecular dynamics (MD) simulations. NVT MD simulations of coexisting solid hydrate, liquid water, and vapor methane phases were performed at four different temperatures, namely, 285, 290, 295, and 300 K. NVT simulations do not require complex pressure control schemes in multi-phase systems, and the growth or dissociation of the hydrate phase can lead to significant pressure changes in the approach toward equilibrium conditions. We found that the calculated equilibrium pressures tended to be higher than those reported by previous NPT (isobaric-isothermal) simulation studies using the same water model. The deviations of equilibrium conditions from previous simulation studies are mainly attributable to the employed calculation methods of pressure and Lennard-Jones interactions. We monitored the pressure in the methane phase, far from the interfaces with other phases, and confirmed that it was higher than the total pressure of the system calculated by previous studies. This fact clearly highlights the difficulties associated with the pressure calculation and control for multi-phase systems. The treatment of Lennard-Jones interactions without tail corrections in MD simulations also contributes to the overestimation of equilibrium pressure. Although improvements are still required to obtain accurate equilibrium conditions, NVT MD simulations exhibit potential for the prediction of equilibrium conditions of multi-phase systems.

  9. Analysis of three-phase equilibrium conditions for methane hydrate by isometric-isothermal molecular dynamics simulations.

    Science.gov (United States)

    Yuhara, Daisuke; Brumby, Paul E; Wu, David T; Sum, Amadeu K; Yasuoka, Kenji

    2018-05-14

    To develop prediction methods of three-phase equilibrium (coexistence) conditions of methane hydrate by molecular simulations, we examined the use of NVT (isometric-isothermal) molecular dynamics (MD) simulations. NVT MD simulations of coexisting solid hydrate, liquid water, and vapor methane phases were performed at four different temperatures, namely, 285, 290, 295, and 300 K. NVT simulations do not require complex pressure control schemes in multi-phase systems, and the growth or dissociation of the hydrate phase can lead to significant pressure changes in the approach toward equilibrium conditions. We found that the calculated equilibrium pressures tended to be higher than those reported by previous NPT (isobaric-isothermal) simulation studies using the same water model. The deviations of equilibrium conditions from previous simulation studies are mainly attributable to the employed calculation methods of pressure and Lennard-Jones interactions. We monitored the pressure in the methane phase, far from the interfaces with other phases, and confirmed that it was higher than the total pressure of the system calculated by previous studies. This fact clearly highlights the difficulties associated with the pressure calculation and control for multi-phase systems. The treatment of Lennard-Jones interactions without tail corrections in MD simulations also contributes to the overestimation of equilibrium pressure. Although improvements are still required to obtain accurate equilibrium conditions, NVT MD simulations exhibit potential for the prediction of equilibrium conditions of multi-phase systems.

  10. Non-equilibrium hydrogen ionization in 2D simulations of the solar atmosphere

    Science.gov (United States)

    Leenaarts, J.; Carlsson, M.; Hansteen, V.; Rutten, R. J.

    2007-10-01

    Context: The ionization of hydrogen in the solar chromosphere and transition region does not obey LTE or instantaneous statistical equilibrium because the timescale is long compared with important hydrodynamical timescales, especially of magneto-acoustic shocks. Since the pressure, temperature, and electron density depend sensitively on hydrogen ionization, numerical simulation of the solar atmosphere requires non-equilibrium treatment of all pertinent hydrogen transitions. The same holds for any diagnostic application employing hydrogen lines. Aims: To demonstrate the importance and to quantify the effects of non-equilibrium hydrogen ionization, both on the dynamical structure of the solar atmosphere and on hydrogen line formation, in particular Hα. Methods: We implement an algorithm to compute non-equilibrium hydrogen ionization and its coupling into the MHD equations within an existing radiation MHD code, and perform a two-dimensional simulation of the solar atmosphere from the convection zone to the corona. Results: Analysis of the simulation results and comparison to a companion simulation assuming LTE shows that: a) non-equilibrium computation delivers much smaller variations of the chromospheric hydrogen ionization than for LTE. The ionization is smaller within shocks but subsequently remains high in the cool intershock phases. As a result, the chromospheric temperature variations are much larger than for LTE because in non-equilibrium, hydrogen ionization is a less effective internal energy buffer. The actual shock temperatures are therefore higher and the intershock temperatures lower. b) The chromospheric populations of the hydrogen n = 2 level, which governs the opacity of Hα, are coupled to the ion populations. They are set by the high temperature in shocks and subsequently remain high in the cool intershock phases. c) The temperature structure and the hydrogen level populations differ much between the chromosphere above photospheric magnetic elements

  11. Monte-Carlo simulation of the evolution of point defects in solids under non-equilibrium conditions

    International Nuclear Information System (INIS)

    Maurice, Francoise; Doan, N.V.

    1981-11-01

    This report was written in order to serve as a guide for courageous users who want to tackle the problem of the evolution of point defect populations in a solid under non-equilibrium conditions by the Monte-Carlo technique. The original program, developed by Lanore in her swelling investigations on solids under irradiation by different particles, was generalized in order to take into account the effects and the phenomena related to the presence of solute atoms. Detailed descriptions of the simulation model, computational procedures and formulae used in the calculations are given. Two examples are shown to illustrate the applications to the swelling phenomenon: first, the effect to temperature or dose rate changes on void-swelling in electron-irradiated copper; second, the influence of solute atoms on the void nucleation in electron-irradiated nickel [fr

  12. Enhanced stopping of macro-particles in particle-in-cell simulations

    International Nuclear Information System (INIS)

    May, J.; Tonge, J.; Ellis, I.; Mori, W. B.; Fiuza, F.; Fonseca, R. A.; Silva, L. O.; Ren, C.

    2014-01-01

    We derive an equation for energy transfer from relativistic charged particles to a cold background plasma appropriate for finite-size particles that are used in particle-in-cell simulation codes. Expressions for one-, two-, and three-dimensional particles are presented, with special attention given to the two-dimensional case. This energy transfer is due to the electric field of the wake set up in the background plasma by the relativistic particle. The enhanced stopping is dependent on the q 2 /m, where q is the charge and m is the mass of the relativistic particle, and therefore simulation macro-particles with large charge but identical q/m will stop more rapidly. The stopping power also depends on the effective particle shape of the macro-particle. These conclusions are verified in particle-in-cell simulations. We present 2D simulations of test particles, relaxation of high-energy tails, and integrated fast ignition simulations showing that the enhanced drag on macro-particles may adversely affect the results of these simulations in a wide range of high-energy density plasma scenarios. We also describe a particle splitting algorithm which can potentially overcome this problem and show its effect in controlling the stopping of macro-particles

  13. Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts.

    Science.gov (United States)

    Boomsma, Wouter; Tian, Pengfei; Frellsen, Jes; Ferkinghoff-Borg, Jesper; Hamelryck, Thomas; Lindorff-Larsen, Kresten; Vendruscolo, Michele

    2014-09-23

    Methods of protein structure determination based on NMR chemical shifts are becoming increasingly common. The most widely used approaches adopt the molecular fragment replacement strategy, in which structural fragments are repeatedly reassembled into different complete conformations in molecular simulations. Although these approaches are effective in generating individual structures consistent with the chemical shift data, they do not enable the sampling of the conformational space of proteins with correct statistical weights. Here, we present a method of molecular fragment replacement that makes it possible to perform equilibrium simulations of proteins, and hence to determine their free energy landscapes. This strategy is based on the encoding of the chemical shift information in a probabilistic model in Markov chain Monte Carlo simulations. First, we demonstrate that with this approach it is possible to fold proteins to their native states starting from extended structures. Second, we show that the method satisfies the detailed balance condition and hence it can be used to carry out an equilibrium sampling from the Boltzmann distribution corresponding to the force field used in the simulations. Third, by comparing the results of simulations carried out with and without chemical shift restraints we describe quantitatively the effects that these restraints have on the free energy landscapes of proteins. Taken together, these results demonstrate that the molecular fragment replacement strategy can be used in combination with chemical shift information to characterize not only the native structures of proteins but also their conformational fluctuations.

  14. 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.

  15. Numerical and analytical simulation of the production process of ZrO2 hollow particles

    Science.gov (United States)

    Safaei, Hadi; Emami, Mohsen Davazdah

    2017-12-01

    In this paper, the production process of hollow particles from the agglomerated particles is addressed analytically and numerically. The important parameters affecting this process, in particular, the initial porosity level of particles and the plasma gun types are investigated. The analytical model adopts a combination of quasi-steady thermal equilibrium and mechanical balance. In the analytical model, the possibility of a solid core existing in agglomerated particles is examined. In this model, a range of particle diameters (50μm ≤ D_{p0} ≤ 160 μ m) and various initial porosities ( 0.2 ≤ p ≤ 0.7) are considered. The numerical model employs the VOF technique for two-phase compressible flows. The production process of hollow particles from the agglomerated particles is simulated, considering an initial diameter of D_{p0} = 60 μm and initial porosity of p = 0.3, p = 0.5, and p = 0.7. Simulation results of the analytical model indicate that the solid core diameter is independent of the initial porosity, whereas the thickness of the particle shell strongly depends on the initial porosity. In both models, a hollow particle may hardly develop at small initial porosity values ( p disintegrates at high initial porosity values ( p > 0.6.

  16. Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation

    Energy Technology Data Exchange (ETDEWEB)

    Nilmeier, J. P.; Crooks, G. E.; Minh, D. D. L.; Chodera, J. D.

    2011-10-24

    Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also rapidly sample uncorrelated configurations. Here, we introduce a new class of moves based on nonequilibrium dynamics: candidate configurations are generated through a finite-time process in which a system is actively driven out of equilibrium, and accepted with criteria that preserve the equilibrium distribution. The acceptance rule is similar to the Metropolis acceptance probability, but related to the nonequilibrium work rather than the instantaneous energy difference. Our method is applicable to sampling from both a single thermodynamic state or a mixture of thermodynamic states, and allows both coordinates and thermodynamic parameters to be driven in nonequilibrium proposals. While generating finite-time switching trajectories incurs an additional cost, driving some degrees of freedom while allowing others to evolve naturally can lead to large enhancements in acceptance probabilities, greatly reducing structural correlation times. Using nonequilibrium driven processes vastly expands the repertoire of useful Monte Carlo proposals in simulations of dense solvated systems.

  17. 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

  18. 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

  19. 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...

  20. 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

  1. 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.

  2. Nonlinear Delta-f Particle Simulations of Collective Effects in High-Intensity Bunched Beams

    CERN Document Server

    Qin, Hong; Hudson, Stuart R; Startsev, Edward

    2005-01-01

    The collective effects in high-intensity 3D bunched beams are described self-consistently by the nonlinear Vlasov-Maxwell equations.* The nonlinear delta-f method,** a particle simulation method for solving the nonlinear Vlasov-Maxwell equations, is being used to study the collective effects in high-intensity 3D bunched beams. The delta-f method, as a nonlinear perturbative scheme, splits the distribution function into equilibrium and perturbed parts. The perturbed distribution function is represented as a weighted summation over discrete particles, where the particle orbits are advanced by equations of motion in the focusing field and self-consistent fields, and the particle weights are advanced by the coupling between the perturbed fields and the zero-order distribution function. The nonlinear delta-f method exhibits minimal noise and accuracy problems in comparison with standard particle-in-cell simulations. A self-consistent 3D kinetic equilibrium is first established for high intensity bunched beams. The...

  3. 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

  4. 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 .

  5. Deformation and fracture behavior of simulated particle gels

    NARCIS (Netherlands)

    Rzepiela, A.A.

    2003-01-01

    In this PhD project rheological properties of model particle gels are investigated using Brownian Dynamics (BD) simulations. Particle gels are systems of colloidal particles that form weakly bonded percolating networks interpenetrated by a suspending fluid. They are characterized as

  6. A Monte-Carlo simulation of the equilibrium beam polarization in ultra-high energy electron (positron) storage rings

    International Nuclear Information System (INIS)

    Duan, Zhe; Bai, Mei; Barber, Desmond P.; Qin, Qing

    2015-04-01

    With the recently emerging global interest in building a next generation of circular electron-positron colliders to study the properties of the Higgs boson, and other important topics in particle physics at ultra-high beam energies, it is also important to pursue the possibility of implementing polarized beams at this energy scale. It is therefore necessary to set up simulation tools to evaluate the beam polarization at these ultra-high beam energies. In this paper, a Monte-Carlo simulation of the equilibrium beam polarization based on the Polymorphic Tracking Code(PTC) (Schmidt et al., 2002) is described. The simulations are for a model storage ring with parameters similar to those of proposed circular colliders in this energy range, and they are compared with the suggestion (Derbenev et al., 1978) that there are different regimes for the spin dynamics underlying the polarization of a beam in the presence of synchrotron radiation at ultra-high beam energies. In particular, it has been suggested that the so-called ''correlated'' crossing of spin resonances during synchrotron oscillations at current energies, evolves into ''uncorrelated'' crossing of spin resonances at ultra-high energies.

  7. A Monte-Carlo simulation of the equilibrium beam polarization in ultra-high energy electron (positron) storage rings

    Energy Technology Data Exchange (ETDEWEB)

    Duan, Zhe, E-mail: zhe.duan@ihep.ac.cn [Key Laboratory of Particle Acceleration Physics and Technology, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China); University of Chinese Academy of Sciences, 100049 Beijing (China); Bai, Mei [Forschungszentrum Jülich GmbH, 52428 Jülich (Germany); Barber, Desmond P. [Deutsches Elektronen-Synchrotron, DESY, 22607 Hamburg (Germany); Qin, Qing [Key Laboratory of Particle Acceleration Physics and Technology, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China)

    2015-09-01

    With the recently emerging global interest in building a next generation of circular electron–positron colliders to study the properties of the Higgs boson, and other important topics in particle physics at ultra-high beam energies, it is also important to pursue the possibility of implementing polarized beams at this energy scale. It is therefore necessary to set up simulation tools to evaluate the beam polarization at these ultra-high beam energies. In this paper, a Monte-Carlo simulation of the equilibrium beam polarization based on the Polymorphic Tracking Code (PTC) (Schmidt et al., 2002 [1]) is described. The simulations are for a model storage ring with parameters similar to those of proposed circular colliders in this energy range, and they are compared with the suggestion (Derbenev et al., 1979 [2]) that there are different regimes for the spin dynamics underlying the polarization of a beam in the presence of synchrotron radiation at ultra-high beam energies. In particular, it has been suggested that the so-called “correlated” crossing of spin resonances during synchrotron oscillations at current energies evolves into “uncorrelated” crossing of spin resonances at ultra-high energies.

  8. High performance stream computing for particle beam transport simulations

    International Nuclear Information System (INIS)

    Appleby, R; Bailey, D; Higham, J; Salt, M

    2008-01-01

    Understanding modern particle accelerators requires simulating charged particle transport through the machine elements. These simulations can be very time consuming due to the large number of particles and the need to consider many turns of a circular machine. Stream computing offers an attractive way to dramatically improve the performance of such simulations by calculating the simultaneous transport of many particles using dedicated hardware. Modern Graphics Processing Units (GPUs) are powerful and affordable stream computing devices. The results of simulations of particle transport through the booster-to-storage-ring transfer line of the DIAMOND synchrotron light source using an NVidia GeForce 7900 GPU are compared to the standard transport code MAD. It is found that particle transport calculations are suitable for stream processing and large performance increases are possible. The accuracy and potential speed gains are compared and the prospects for future work in the area are discussed

  9. Simulation of concentration distribution of urban particles under wind

    Science.gov (United States)

    Chen, Yanghou; Yang, Hangsheng

    2018-02-01

    The concentration of particulate matter in the air is too high, which seriously affects people’s health. The concentration of particles in densely populated towns is also high. Understanding the distribution of particles in the air helps to remove them passively. The concentration distribution of particles in urban streets is simulated by using the FLUENT software. The simulation analysis based on Discrete Phase Modelling (DPM) of FLUENT. Simulation results show that the distribution of the particles is caused by different layout of buildings. And it is pointed out that in the windward area of the building and the leeward sides of the high-rise building are the areas with high concentration of particles. Understanding the concentration of particles in different areas is also helpful for people to avoid and reduce the concentration of particles in high concentration areas.

  10. 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.

  11. 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.

  12. Electrostatic plasma simulation by Particle-In-Cell method using ANACONDA package

    International Nuclear Information System (INIS)

    Blandón, J S; Grisales, J P; Riascos, H

    2017-01-01

    Electrostatic plasma is the most representative and basic case in plasma physics field. One of its main characteristics is its ideal behavior, since it is assumed be in thermal equilibrium state. Through this assumption, it is possible to study various complex phenomena such as plasma oscillations, waves, instabilities or damping. Likewise, computational simulation of this specific plasma is the first step to analyze physics mechanisms on plasmas, which are not at equilibrium state, and hence plasma is not ideal. Particle-In-Cell (PIC) method is widely used because of its precision for this kind of cases. This work, presents PIC method implementation to simulate electrostatic plasma by Python, using ANACONDA packages. The code has been corroborated comparing previous theoretical results for three specific phenomena in cold plasmas: oscillations, Two-Stream instability (TSI) and Landau Damping(LD). Finally, parameters and results are discussed. (paper)

  13. Fluctuation-dissipation relation and stationary distribution of an exactly solvable many-particle model for active biomatter far from equilibrium.

    Science.gov (United States)

    Netz, Roland R

    2018-05-14

    An exactly solvable, Hamiltonian-based model of many massive particles that are coupled by harmonic potentials and driven by stochastic non-equilibrium forces is introduced. The stationary distribution and the fluctuation-dissipation relation are derived in closed form for the general non-equilibrium case. Deviations from equilibrium are on one hand characterized by the difference of the obtained stationary distribution from the Boltzmann distribution; this is possible because the model derives from a particle Hamiltonian. On the other hand, the difference between the obtained non-equilibrium fluctuation-dissipation relation and the standard equilibrium fluctuation-dissipation theorem allows us to quantify non-equilibrium in an alternative fashion. Both indicators of non-equilibrium behavior, i.e., deviations from the Boltzmann distribution and deviations from the equilibrium fluctuation-dissipation theorem, can be expressed in terms of a single non-equilibrium parameter α that involves the ratio of friction coefficients and random force strengths. The concept of a non-equilibrium effective temperature, which can be defined by the relation between fluctuations and the dissipation, is by comparison with the exactly derived stationary distribution shown not to hold, even if the effective temperature is made frequency dependent. The analysis is not confined to close-to-equilibrium situations but rather is exact and thus holds for arbitrarily large deviations from equilibrium. Also, the suggested harmonic model can be obtained from non-linear mechanical network systems by an expansion in terms of suitably chosen deviatory coordinates; the obtained results should thus be quite general. This is demonstrated by comparison of the derived non-equilibrium fluctuation dissipation relation with experimental data on actin networks that are driven out of equilibrium by energy-consuming protein motors. The comparison is excellent and allows us to extract the non-equilibrium

  14. Fluctuation-dissipation relation and stationary distribution of an exactly solvable many-particle model for active biomatter far from equilibrium

    Science.gov (United States)

    Netz, Roland R.

    2018-05-01

    An exactly solvable, Hamiltonian-based model of many massive particles that are coupled by harmonic potentials and driven by stochastic non-equilibrium forces is introduced. The stationary distribution and the fluctuation-dissipation relation are derived in closed form for the general non-equilibrium case. Deviations from equilibrium are on one hand characterized by the difference of the obtained stationary distribution from the Boltzmann distribution; this is possible because the model derives from a particle Hamiltonian. On the other hand, the difference between the obtained non-equilibrium fluctuation-dissipation relation and the standard equilibrium fluctuation-dissipation theorem allows us to quantify non-equilibrium in an alternative fashion. Both indicators of non-equilibrium behavior, i.e., deviations from the Boltzmann distribution and deviations from the equilibrium fluctuation-dissipation theorem, can be expressed in terms of a single non-equilibrium parameter α that involves the ratio of friction coefficients and random force strengths. The concept of a non-equilibrium effective temperature, which can be defined by the relation between fluctuations and the dissipation, is by comparison with the exactly derived stationary distribution shown not to hold, even if the effective temperature is made frequency dependent. The analysis is not confined to close-to-equilibrium situations but rather is exact and thus holds for arbitrarily large deviations from equilibrium. Also, the suggested harmonic model can be obtained from non-linear mechanical network systems by an expansion in terms of suitably chosen deviatory coordinates; the obtained results should thus be quite general. This is demonstrated by comparison of the derived non-equilibrium fluctuation dissipation relation with experimental data on actin networks that are driven out of equilibrium by energy-consuming protein motors. The comparison is excellent and allows us to extract the non-equilibrium

  15. 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…

  16. A new particle-like method for high-speed flows with chemical non-equilibrium

    Directory of Open Access Journals (Sweden)

    Fábio Rodrigues Guzzo

    2010-04-01

    Full Text Available The present work is concerned with the numerical simulation of hypersonic blunt body flows with chemical non-equilibrium. New theoretical and numerical formulations for coupling the chemical reaction to the fluid dynamics are presented and validated. The fluid dynamics is defined for a stationary unstructured mesh and the chemical reaction process is defined for “finite quantities” moving through the stationary mesh. The fluid dynamics is modeled by the Euler equations and the chemical reaction rates by the Arrhenius law. Ideal gases are considered. The thermodynamical data are based on JANNAF tables and Burcat’s database. The algorithm proposed by Liou, known as AUSM+, is implemented in a cell-centered based finite volume method and in an unstructured mesh context. Multidimensional limited MUSCL interpolation method is used to perform property reconstructions and to achieve second-order accuracy in space. The minmod limiter is used. The second order accuracy, five stage, Runge-Kutta time-stepping scheme is employed to perform the time march for the fluid dynamics. The numerical code VODE, which is part of the CHEMKIN-II package, is adopted to perform the time integration for the chemical reaction equations. The freestream reacting fluid is composed of H2 and air at the stoichiometric ratio. The emphasis of the present paper is on the description of the new methodology for handling the coupling of chemical and fluid mechanic processes, and its validation by comparison with the standard time-splitting procedure. The configurations considered are the hypersonic flow over a wedge, in which the oblique detonation wave is induced by an oblique shock wave, and the hypersonic flow over a blunt body. Differences between the solutions obtained with each formulation are presented and discussed, including the effects of grid refinement in each case. The primary objective of such comparisons is the validation of the proposed methodology. Moreover, for

  17. 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.

  18. A memory particle model in study of pre-equilibrium emission

    International Nuclear Information System (INIS)

    Miao rongzhi

    1989-01-01

    Exciton of a composite system at high energy is divided into two subsystems which consist of memory particle m and non-memory particle r. After introducing α n , the collision factor of m-particle in state n, the coupled master equitions of the occupation probability of state-angle of m-particle and r-particle are established. The expression of state density, taking into account the distinqushability between m-particle and r-particle, and the formulas of the rate of β-particle emission of m-system and r-system in state n are also given. The calculation results show that the fit with experimental data is improved conspicuously and is much better than that obtained from the generalized exciton model

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

    Science.gov (United States)

    Deng, Xiaoliang

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

  20. 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

  1. Non-equilibrium Green function method: theory and application in simulation of nanometer electronic devices

    International Nuclear Information System (INIS)

    Do, Van-Nam

    2014-01-01

    We review fundamental aspects of the non-equilibrium Green function method in the simulation of nanometer electronic devices. The method is implemented into our recently developed computer package OPEDEVS to investigate transport properties of electrons in nano-scale devices and low-dimensional materials. Concretely, we present the definition of the four real-time Green functions, the retarded, advanced, lesser and greater functions. Basic relations among these functions and their equations of motion are also presented in detail as the basis for the performance of analytical and numerical calculations. In particular, we review in detail two recursive algorithms, which are implemented in OPEDEVS to solve the Green functions defined in finite-size opened systems and in the surface layer of semi-infinite homogeneous ones. Operation of the package is then illustrated through the simulation of the transport characteristics of a typical semiconductor device structure, the resonant tunneling diodes. (review)

  2. A Coulomb collision algorithm for weighted particle simulations

    Science.gov (United States)

    Miller, Ronald H.; Combi, Michael R.

    1994-01-01

    A binary Coulomb collision algorithm is developed for weighted particle simulations employing Monte Carlo techniques. Charged particles within a given spatial grid cell are pair-wise scattered, explicitly conserving momentum and implicitly conserving energy. A similar algorithm developed by Takizuka and Abe (1977) conserves momentum and energy provided the particles are unweighted (each particle representing equal fractions of the total particle density). If applied as is to simulations incorporating weighted particles, the plasma temperatures equilibrate to an incorrect temperature, as compared to theory. Using the appropriate pairing statistics, a Coulomb collision algorithm is developed for weighted particles. The algorithm conserves energy and momentum and produces the appropriate relaxation time scales as compared to theoretical predictions. Such an algorithm is necessary for future work studying self-consistent multi-species kinetic transport.

  3. Macroscale particle simulation of externally driven magnetic reconnection

    International Nuclear Information System (INIS)

    Murakami, Sadayoshi; Sato, Tetsuya.

    1991-09-01

    Externally driven reconnection, assuming an anomalous particle collision model, is numerically studied by means of a 2.5D macroscale particle simulation code in which the field and particle motions are solved self-consistently. Explosive magnetic reconnection and energy conversion are observed as a result of slow shock formation. Electron and ion distribution functions exhibit large bulk acceleration and heating of the plasma. Simulation runs with different collision parameters suggest that the development of reconnection, particle acceleration and heating do not significantly depend on the parameters of the collision model. (author)

  4. Particle-in-cell simulations of Hall plasma thrusters

    Science.gov (United States)

    Miranda, Rodrigo; Ferreira, Jose Leonardo; Martins, Alexandre

    2016-07-01

    Hall plasma thrusters can be modelled using particle-in-cell (PIC) simulations. In these simulations, the plasma is described by a set of equations which represent a coupled system of charged particles and electromagnetic fields. The fields are computed using a spatial grid (i.e., a discretization in space), whereas the particles can move continuously in space. Briefly, the particle and fields dynamics are computed as follows. First, forces due to electric and magnetic fields are employed to calculate the velocities and positions of particles. Next, the velocities and positions of particles are used to compute the charge and current densities at discrete positions in space. Finally, these densities are used to solve the electromagnetic field equations in the grid, which are interpolated at the position of the particles to obtain the acting forces, and restart this cycle. We will present numerical simulations using software for PIC simulations to study turbulence, wave and instabilities that arise in Hall plasma thrusters. We have sucessfully reproduced a numerical simulation of a SPT-100 Hall thruster using a two-dimensional (2D) model. In addition, we are developing a 2D model of a cylindrical Hall thruster. The results of these simulations will contribute to improve the performance of plasma thrusters to be used in Cubesats satellites currenty in development at the Plasma Laboratory at University of Brasília.

  5. Particle Simulation of Pulsed Plasma Thruster Plumes

    National Research Council Canada - National Science Library

    Boyd, Ian

    2002-01-01

    .... Our modeling had made progress in al aspects of simulating these complex devices including Teflon ablation, plasma formation, electro-magnetic acceleration, plume expansion, and particulate transport...

  6. EQUILIBRIUM DISKS, MAGNETOROTATIONAL INSTABILITY MODE EXCITATION, AND STEADY-STATE TURBULENCE IN GLOBAL ACCRETION DISK SIMULATIONS

    International Nuclear Information System (INIS)

    Parkin, E. R.; Bicknell, G. V.

    2013-01-01

    Global three-dimensional magnetohydrodynamic (MHD) simulations of turbulent accretion disks are presented which start from fully equilibrium initial conditions in which the magnetic forces are accounted for and the induction equation is satisfied. The local linear theory of the magnetorotational instability (MRI) is used as a predictor of the growth of magnetic field perturbations in the global simulations. The linear growth estimates and global simulations diverge when nonlinear motions—perhaps triggered by the onset of turbulence—upset the velocity perturbations used to excite the MRI. The saturated state is found to be independent of the initially excited MRI mode, showing that once the disk has expelled the initially net flux field and settled into quasi-periodic oscillations in the toroidal magnetic flux, the dynamo cycle regulates the global saturation stress level. Furthermore, time-averaged measures of converged turbulence, such as the ratio of magnetic energies, are found to be in agreement with previous works. In particular, the globally averaged stress normalized to the gas pressure P >bar = 0.034, with notably higher values achieved for simulations with higher azimuthal resolution. Supplementary tests are performed using different numerical algorithms and resolutions. Convergence with resolution during the initial linear MRI growth phase is found for 23-35 cells per scale height (in the vertical direction).

  7. 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)

  8. 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

  9. 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

  10. 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

  11. Radiological dispersal device outdoor simulation test: Cesium chloride particle characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Don, E-mail: lee.sangdon@epa.gov [U.S. Environmental Protection Agency, Research Triangle Park, NC 27711 (United States); Snyder, Emily G.; Willis, Robert [U.S. Environmental Protection Agency, Research Triangle Park, NC 27711 (United States); Fischer, Robert; Gates-Anderson, Dianne; Sutton, Mark [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Viani, Brian [Simbol Mining Corp., Pleasanton, CA 94566 (United States); Drake, John [U.S. Environmental Protection Agency, Cincinnati, OH 45268 (United States); MacKinney, John [U.S. Department of Homeland Security, Washington, DC 20528 (United States)

    2010-04-15

    Particles were generated from the detonation of simulated radiological dispersal devices (RDDs) using non-radioactive CsCl powder and explosive C4. The physical and chemical properties of the resulting particles were characterized. Two RDD simulation tests were conducted at Lawrence Livermore National Laboratory: one of the simulated RDDs was positioned 1 m above a steel plate and the other was partially buried in soil. Particles were collected with filters at a distance of 150 m from the origin of the RDD device, and particle mass concentrations were monitored to identify the particle plume intensity using real time particle samplers. Particles collected on filters were analyzed via computer-controlled scanning electron microscopy coupled with energy dispersive X-ray spectrometry (CCSEM/EDX) to determine their size distribution, morphology, and chemical constituents. This analysis showed that particles generated by the detonation of explosives can be associated with other materials (e.g., soil) that are in close proximity to the RDD device and that the morphology and chemical makeup of the particles change depending on the interactions of the RDD device with the surrounding materials.

  12. Radiological dispersal device outdoor simulation test: Cesium chloride particle characteristics

    International Nuclear Information System (INIS)

    Lee, Sang Don; Snyder, Emily G.; Willis, Robert; Fischer, Robert; Gates-Anderson, Dianne; Sutton, Mark; Viani, Brian; Drake, John; MacKinney, John

    2010-01-01

    Particles were generated from the detonation of simulated radiological dispersal devices (RDDs) using non-radioactive CsCl powder and explosive C4. The physical and chemical properties of the resulting particles were characterized. Two RDD simulation tests were conducted at Lawrence Livermore National Laboratory: one of the simulated RDDs was positioned 1 m above a steel plate and the other was partially buried in soil. Particles were collected with filters at a distance of 150 m from the origin of the RDD device, and particle mass concentrations were monitored to identify the particle plume intensity using real time particle samplers. Particles collected on filters were analyzed via computer-controlled scanning electron microscopy coupled with energy dispersive X-ray spectrometry (CCSEM/EDX) to determine their size distribution, morphology, and chemical constituents. This analysis showed that particles generated by the detonation of explosives can be associated with other materials (e.g., soil) that are in close proximity to the RDD device and that the morphology and chemical makeup of the particles change depending on the interactions of the RDD device with the surrounding materials.

  13. A new equation of state Based on Nuclear Statistical Equilibrium for Core-Collapse Simulations

    Science.gov (United States)

    Furusawa, Shun; Yamada, Shoichi; Sumiyoshi, Kohsuke; Suzuki, Hideyuki

    2012-09-01

    We calculate a new equation of state for baryons at sub-nuclear densities for the use in core-collapse simulations of massive stars. The formulation is the nuclear statistical equilibrium description and the liquid drop approximation of nuclei. The model free energy to minimize is calculated by relativistic mean field theory for nucleons and the mass formula for nuclei with atomic number up to ~ 1000. We have also taken into account the pasta phase. We find that the free energy and other thermodynamical quantities are not very different from those given in the standard EOSs that adopt the single nucleus approximation. On the other hand, the average mass is systematically different, which may have an important effect on the rates of electron captures and coherent neutrino scatterings on nuclei in supernova cores.

  14. Non local-thermodynamical-equilibrium effects in the simulation of laser-produced plasmas

    Science.gov (United States)

    Klapisch, M.; Bar-Shalom, A.; Oreg, J.; Colombant, D.

    1998-05-01

    Local thermodynamic equilibrium (LTE) breaks down in directly or indirectly driven laser plasmas because of sharp gradients, energy deposition, etc. For modeling non-LTE effects in hydrodynamical simulations, Busquet's model [Phys. Fluids B 5, 4191 (1993)] is very convenient and efficient. It uses off-line generated LTE opacities and equation of states via an effective, radiation-dependent ionization temperature Tz. An overview of the model is given. The results are compared with an elaborate collisional radiative model based on superconfigurations. The agreements for average charge Z* and opacities are surprisingly good, even more so when the plasma is immersed in a radiation field. Some remaining discrepancy at low density is attributed to dielectronic recombination. Improvement appears possible, especially for emissivities, because the concept of ionization temperature seems to be validated.

  15. Non local-thermodynamical-equilibrium effects in the simulation of laser-produced plasmas

    International Nuclear Information System (INIS)

    Klapisch, M.; Bar-Shalom, A.; Oreg, J.; Colombant, D.

    1998-01-01

    Local thermodynamic equilibrium (LTE) breaks down in directly or indirectly driven laser plasmas because of sharp gradients, energy deposition, etc. For modeling non-LTE effects in hydrodynamical simulations, Busquet close-quote s model [Phys. Fluids B 5, 4191 (1993)] is very convenient and efficient. It uses off-line generated LTE opacities and equation of states via an effective, radiation-dependent ionization temperature T z . An overview of the model is given. The results are compared with an elaborate collisional radiative model based on superconfigurations. The agreements for average charge Z * and opacities are surprisingly good, even more so when the plasma is immersed in a radiation field. Some remaining discrepancy at low density is attributed to dielectronic recombination. Improvement appears possible, especially for emissivities, because the concept of ionization temperature seems to be validated. copyright 1998 American Institute of Physics

  16. Emission policies and the Nigerian economy. Simulations from a dynamic applied general equilibrium model

    International Nuclear Information System (INIS)

    Nwaobi, Godwin Chukwudum

    2004-01-01

    Recently, there has been growing concern that human activities may be affecting the global climate through growing atmospheric concentrations of greenhouse gases (GHG). Such warming could have major impacts on economic activity and society. For the Nigerian case, the study uses multisector dynamic applied general equilibrium model to quantify the economy-wide, distributional and environmental costs of policies to curb GHG emissions. The simulation results indicate effectiveness of carbon tax, tradable permit and backstop technology policies in curbing GHG emissions but with distorted economy-wide income distributional effects. However, the model was found to be sensitive to three key exogenous variable and parameters tested: lower GDP growth rate, changed interfuel substitution elasticity and autonomous energy efficiency factor. Unlike the first test, the last two tests only had improved environmental effect but stable economy wide effect. This then suggest that domestic energy conservation measures could be a second best alternative

  17. Molecular sieving through a graphene nanopore: non-equilibrium molecular dynamics simulation

    Institute of Scientific and Technical Information of China (English)

    Chengzhen Sun; Bofeng Bai

    2017-01-01

    Two-dimensional graphene nanopores have shown great promise as ultra-permeable molecular sieves based on their size-sieving effects.We design a nitrogen/hydrogen modified graphene nanopore and conduct a transient non-equilibrium molecular dynamics simulation on its molecular sieving effects.The distinct time-varying molecular crossing numbers show that this special nanopore can efficiently sieve CO2 and H2S molecules from CH4 molecules with high selectivity.By analyzing the molecular structure and pore functionalization-related molecular orientation and permeable zone in the nanopore,density distribution in the molecular adsorption layer on the graphene surface,as well as other features,the molecular sieving mechanisms of graphene nanopores are revealed.Finally,several implications on the design of highly-efficient graphene nanopores,especially for determining the porosity and chemical functionalization,as gas separation membranes are summarized based on the identified phenomena and mechanisms.

  18. Extended particle-based simulation for magnetic-aligned compaction of hard magnetic particles

    Energy Technology Data Exchange (ETDEWEB)

    Soda, Rikio; Takagi, Kenta; Ozaki, Kimihiro, E-mail: r-soda@aist.go.jp

    2015-12-15

    In order to understand the magnetic-aligned compaction process, we develop a three-dimensional (3D) discrete element method for simulating the motion of hard magnetic particles subjected to strong compression and magnetic fields. The proposed simulation model also considers the exact magnetic force involved via the calculation of the magnetic moment. First, to validate the simulation model, single-action compaction in the absence of a magnetic field was calculated. The calculated compaction curves are in good quantitative agreement with experimental ones. Based on this simulation model, the alignment behavior of Nd–Fe–B particles during compression under the application of a static magnetic field. The developed simulation model enables the visualization of particle behavior including the misorientation of the magnetization easy axis, which provided the quantitative relationships between applied pressure and particle misorientation. - Highlights: • A practical 3D DEM simulation technique for magnetic-aligned compaction was developed. • An extended simulation model was introduced for hard magnetic particles. • Magnetic-aligned compaction was simulated using the developed simulation model.

  19. 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.

  20. Meaningful timescales from Monte Carlo simulations of particle systems with hard-core interactions

    Energy Technology Data Exchange (ETDEWEB)

    Costa, Liborio I., E-mail: liborio78@gmail.com

    2016-12-01

    A new Markov Chain Monte Carlo method for simulating the dynamics of particle systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is associated with minima in the energy landscape, in the proposed method, the state of the system is associated with the set of paths traveled by the atoms and the transition probabilities for an atom to be displaced are proportional to the corresponding velocities. In this way, the number of possible state-to-state transitions is reduced to a discrete set, and a direct link between the Monte Carlo time step and true physical time is naturally established. The resulting rejection-free algorithm is validated against event-driven molecular dynamics: the equilibrium and non-equilibrium dynamics of hard disks converge to the exact results with decreasing displacement size.

  1. 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.

  2. Poisson solvers for self-consistent multi-particle simulations

    International Nuclear Information System (INIS)

    Qiang, J; Paret, S

    2014-01-01

    Self-consistent multi-particle simulation plays an important role in studying beam-beam effects and space charge effects in high-intensity beams. The Poisson equation has to be solved at each time-step based on the particle density distribution in the multi-particle simulation. In this paper, we review a number of numerical methods that can be used to solve the Poisson equation efficiently. The computational complexity of those numerical methods will be O(N log(N)) or O(N) instead of O(N2), where N is the total number of grid points used to solve the Poisson equation

  3. Simulations of Shock Wave Interaction with a Particle Cloud

    Science.gov (United States)

    Koneru, Rahul; Rollin, Bertrand; Ouellet, Frederick; Annamalai, Subramanian; Balachandar, S.'Bala'

    2016-11-01

    Simulations of a shock wave interacting with a cloud of particles are performed in an attempt to understand similar phenomena observed in dispersal of solid particles under such extreme environment as an explosion. We conduct numerical experiments in which a particle curtain fills only 87% of the shock tube from bottom to top. As such, the particle curtain upon interaction with the shock wave is expected to experience Kelvin-Helmholtz (KH) and Richtmyer-Meshkov (RM) instabilities. In this study, the initial volume fraction profile matches with that of Sandia Multiphase Shock Tube experiments, and the shock Mach number is limited to M =1.66. In these simulations we use a Eulerian-Lagrangian approach along with state-of-the-art point-particle force and heat transfer models. Measurements of particle dispersion are made at different initial volume fractions of the particle cloud. A detailed analysis of the evolution of the particle curtain with respect to the initial conditions is presented. This work was supported by the U.S. Department of Energy, National Nuclear Security Administration, Advanced Simulation and Computing Program, as a Cooperative Agreement under the Predictive Science Academic Alliance Program, Contract No. DE-NA0002378.

  4. Large scale particle simulations in a virtual memory computer

    International Nuclear Information System (INIS)

    Gray, P.C.; Million, R.; Wagner, J.S.; Tajima, T.

    1983-01-01

    Virtual memory computers are capable of executing large-scale particle simulations even when the memory requirements exceeds the computer core size. The required address space is automatically mapped onto slow disc memory the the operating system. When the simulation size is very large, frequent random accesses to slow memory occur during the charge accumulation and particle pushing processes. Assesses to slow memory significantly reduce the excecution rate of the simulation. We demonstrate in this paper that with the proper choice of sorting algorithm, a nominal amount of sorting to keep physically adjacent particles near particles with neighboring array indices can reduce random access to slow memory, increase the efficiency of the I/O system, and hence, reduce the required computing time. (orig.)

  5. 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

  6. 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.

  7. Global Particle-in-Cell Simulations of Mercury's Magnetosphere

    Science.gov (United States)

    Schriver, D.; Travnicek, P. M.; Lapenta, G.; Amaya, J.; Gonzalez, D.; Richard, R. L.; Berchem, J.; Hellinger, P.

    2017-12-01

    Spacecraft observations of Mercury's magnetosphere have shown that kinetic ion and electron particle effects play a major role in the transport, acceleration, and loss of plasma within the magnetospheric system. Kinetic processes include reconnection, the breakdown of particle adiabaticity and wave-particle interactions. Because of the vast range in spatial scales involved in magnetospheric dynamics, from local electron Debye length scales ( meters) to solar wind/planetary magnetic scale lengths (tens to hundreds of planetary radii), fully self-consistent kinetic simulations of a global planetary magnetosphere remain challenging. Most global simulations of Earth's and other planet's magnetosphere are carried out using MHD, enhanced MHD (e.g., Hall MHD), hybrid, or a combination of MHD and particle in cell (PIC) simulations. Here, 3D kinetic self-consistent hybrid (ion particle, electron fluid) and full PIC (ion and electron particle) simulations of the solar wind interaction with Mercury's magnetosphere are carried out. Using the implicit PIC and hybrid simulations, Mercury's relatively small, but highly kinetic magnetosphere will be examined to determine how the self-consistent inclusion of electrons affects magnetic reconnection, particle transport and acceleration of plasma at Mercury. Also the spatial and energy profiles of precipitating magnetospheric ions and electrons onto Mercury's surface, which can strongly affect the regolith in terms of space weathering and particle outflow, will be examined with the PIC and hybrid codes. MESSENGER spacecraft observations are used both to initiate and validate the global kinetic simulations to achieve a deeper understanding of the role kinetic physics play in magnetospheric dynamics.

  8. PLASMA ENERGETIC PARTICLES SIMULATION CENTER (PEPSC)

    Energy Technology Data Exchange (ETDEWEB)

    Berk, Herbert L.

    2014-05-23

    The main effort of the Texas group was to develop theoretical and simplified numerical models to understand chirping phenomena often seen for Alfven and geodesic acoustic waves in experimental plasmas such as D-III-D, NSTX and JET. Its main numerical effort was to modify the AEGIS code, which was originally developed as an eigenvalue solver. To apply to the chirping problem this code has to be able to treat the linear response to the continuum and the response of the plasma to external drive or to an internal drive that comes from the formation of phase space chirping structures. The theoretical underpinning of this investigation still needed to be more fully developed to understand how to best formulate the theoretical problem. Considerable progress was made on this front by B.N. Breizman and his collaborators and a new reduced model was developed by H. L. Berk and his PhD student, G. Wang which can be uses as simplified model to describe chirping in a large aspect ratio tokamak. This final report will concentrate on these two directions that were developed as well as results that were found in the work with the AEGIS code and in the progress in developing a novel quasi-linear formulation for a description of Alfvenic modes destabilized by energetic particles, such as alpha particles in a burning plasma.

  9. 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

  10. Particle Transport Simulation on Heterogeneous Hardware

    CERN Multimedia

    CERN. Geneva

    2014-01-01

    CPUs and GPGPUs. About the speaker Vladimir Koylazov is CTO and founder of Chaos Software and one of the original developers of the V-Ray raytracing software. Passionate about 3D graphics and programming, Vlado is the driving force behind Chaos Group's software solutions. He participated in the implementation of algorithms for accurate light simulations and support for different hardware platforms, including CPU and GPGPU, as well as distributed calculat...

  11. Simulations of Granular Particles Under Cyclic Shear

    Science.gov (United States)

    Royer, John; Chaikin, Paul

    2012-02-01

    We perform molecular dynamics (MD) simulations of spherical grains subjected to cyclic, quasi-static shear in a 3D parallelepiped shear cell. This virtual shear cell is constructed out of rough, bumpy walls in order to minimize wall-induced ordering and has an open top surface to allow the packing to readily dilate or compact. Using a standard routine for MD simulations of frictional grains, we simulate over 1000 shear cycles, measuring grain displacements, the local packing density and changes in the contact network. Varying the shear amplitude and the friction coefficient between grains, we map out a phase diagram for the different types of behavior exhibited by these sheared grains. With low friction and high enough shear, the grains can spontaneously order into densely packed crystals. With low shear and increasing friction the packing remains disordered, yet the grains arrange themselves into configurations which exhibit limit cycles where all grains return to the same position after each full shear cycle. At higher shear and friction there is a transition to a diffusive state, where grains continue rearrange and move throughout the shear cell.

  12. Microscopic Simulation and Macroscopic Modeling for Thermal and Chemical Non-Equilibrium

    Science.gov (United States)

    Liu, Yen; Panesi, Marco; Vinokur, Marcel; Clarke, Peter

    2013-01-01

    This paper deals with the accurate microscopic simulation and macroscopic modeling of extreme non-equilibrium phenomena, such as encountered during hypersonic entry into a planetary atmosphere. The state-to-state microscopic equations involving internal excitation, de-excitation, dissociation, and recombination of nitrogen molecules due to collisions with nitrogen atoms are solved time-accurately. Strategies to increase the numerical efficiency are discussed. The problem is then modeled using a few macroscopic variables. The model is based on reconstructions of the state distribution function using the maximum entropy principle. The internal energy space is subdivided into multiple groups in order to better describe the non-equilibrium gases. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients. The modeling is completely physics-based, and its accuracy depends only on the assumed expression of the state distribution function and the number of groups used. The model makes no assumption at the microscopic level, and all possible collisional and radiative processes are allowed. The model is applicable to both atoms and molecules and their ions. Several limiting cases are presented to show that the model recovers the classical twotemperature models if all states are in one group and the model reduces to the microscopic equations if each group contains only one state. Numerical examples and model validations are carried out for both the uniform and linear distributions. Results show that the original over nine thousand microscopic equations can be reduced to 2 macroscopic equations using 1 to 5 groups with excellent agreement. The computer time is decreased from 18 hours to less than 1 second.

  13. Diagnostics of Particles emitted from a Laser generated Plasma: Experimental Data and Simulations

    Science.gov (United States)

    Costa, Giuseppe; Torrisi, Lorenzo

    2018-01-01

    The charge particle emission form laser-generated plasma was studied experimentally and theoretically using the COMSOL simulation code. The particle acceleration was investigated using two lasers at two different regimes. A Nd:YAG laser, with 3 ns pulse duration and 1010 W/cm2 intensity, when focused on solid target produces a non-equilibrium plasma with average temperature of about 30-50 eV. An Iodine laser with 300 ps pulse duration and 1016 W/cm2 intensity produces plasmas with average temperatures of the order of tens keV. In both cases charge separation occurs and ions and electrons are accelerated at energies of the order of 200 eV and 1 MeV per charge state in the two cases, respectively. The simulation program permits to plot the charge particle trajectories from plasma source in vacuum indicating how they can be deflected by magnetic and electrical fields. The simulation code can be employed to realize suitable permanent magnets and solenoids to deflect ions toward a secondary target or detectors, to focalize ions and electrons, to realize electron traps able to provide significant ion acceleration and to realize efficient spectrometers. In particular it was applied to the study two Thomson parabola spectrometers able to detect ions at low and at high laser intensities. The comparisons between measurements and simulation is presented and discussed.

  14. Full particle simulations of quasi-perpendicular shocks

    Science.gov (United States)

    Lembège, B.

    This tutorial-style review is dedicated to the different strategies and constraints used for analysing the dynamics of a collisionless shocks with full particle simulations. Main results obtained with such simulations can be found in published materials (recent references are provided in this text); these will be only quoted herein in order to illustrate a few aspects of these simulations. Thanks to the large improvement of super computers, full particle simulations reveal to be quite helpful for analyzing in details the dynamics of collisionless shocks. The main characteristics of such codes can be shortly reminded as follows: one resolves the full set of Poisson and Maxwell's equations without any approximation. Two approaches are commonly used for resolving this equation's set, more precisely the space derivatives: (i) the finite difference approach and (ii) the use of FFT's (Fast Fourier Transform). Two advantages of approach (ii) are that FFT's are highly optimized in supercomputers libraries, and these allow to separate all fields components into two groups: the longitudinal electrostatic component El (solution of Poisson equation) and the transverse electromagnetic components Et and Bt solutions of the Maxwell's equations (so called "fields pusher"). Such a separation is quite helpful in the post processing stage necessary for the data analysis, as will be explained in the presentation. both ions and electrons populations are treated as individual finite-size particles and suffer the effects of all fields via the Lorentz force, so called "particle pusher", which is applied to each particle. Because of the large number of particles commonly used, the particle pusher represents the most expensive part of the calculations on which most efforts of optimisation needs to be performed (in terms of "vectorisation" or of "parallelism"). Relativistic effects may be included in this force via the use of particle momemtum. Each particle has three velocity components (vx

  15. Cold-Fluid Equilibrium of a Large-Aspect-Ratio Ellipse-Shaped Charged-Particle Beam in a Non-Axisymmetric Periodic Permanent Magnet Focusing Field

    CERN Document Server

    Zhou, Jing; Chen Chi Ping

    2005-01-01

    A new class of equilibrium is discovered for a large-aspect-ratio ellipse-shaped charged-particle beam in a non-axisymmetric periodic permanent magnet focusing field. A paraxial cold-fluid model is employed to derive the equilibrium flow properties and generalized envelope equations with negligibly small emittance. A periodic beam equilibrium solution is obtained numerically from the generalized envelope equations. It is shown that the beam edges are well confined in both transverse directions, and that the equilibrium beam exhibits a small-angle periodic wobble as it propagates. A two-dimensional particle-in-cell (PIC) code, PFB2D, is used to verify the theoretical predictions in the paraxial limit, and to establish validity under non-paraxial situations and the influence of the conductor walls of the beam tunnel.

  16. Discrete particle noise in particle-in-cell simulations of plasma microturbulence

    International Nuclear Information System (INIS)

    Nevins, W.M.; Hammett, G.W.; Dimits, A.M.; Dorland, W.; Shumaker, D.E.

    2005-01-01

    Recent gyrokinetic simulations of electron temperature gradient (ETG) turbulence with the global particle-in-cell (PIC) code GTC [Z. Lin et al., Proceedings of the 20th Fusion Energy Conference, Vilamoura, Portugal, 2004 (IAEA, Vienna, 2005)] yielded different results from earlier flux-tube continuum code simulations [F. Jenko and W. Dorland, Phys. Rev. Lett. 89, 225001 (2002)] despite similar plasma parameters. Differences between the simulation results were attributed to insufficient phase-space resolution and novel physics associated with global simulation models. The results of the global PIC code are reproduced here using the flux-tube PIC code PG3EQ [A. M. Dimits et al., Phys. Rev. Lett. 77, 71 (1996)], thereby eliminating global effects as the cause of the discrepancy. The late-time decay of the ETG turbulence and the steady-state heat transport observed in these PIC simulations are shown to result from discrete particle noise. Discrete particle noise is a numerical artifact, so both these PG3EQ simulations and, by inference, the GTC simulations that they reproduced have little to say about steady-state ETG turbulence and the associated anomalous heat transport. In the course of this work several diagnostics are developed to retrospectively test whether a particular PIC simulation is dominated by discrete particle noise

  17. SIMULATION OF PARTICLE SPECTRA AT RHIC

    International Nuclear Information System (INIS)

    KAHANA, D.E.; KAHANA, S.H.

    2001-01-01

    A purely hadronic simulation is performed of the recently reported data from PHOBOS at energies of √s = 56, 130 GeV using the relativistic heavy ion cascade LUCIFER which had previously given a good description of the NA49 inclusive spectra at √s = 17.2 GeV/A. The results compare well with these early measurements at RHIC and indeed successfully predict the increase in multiplicity now seen by PHOBOS and the other RHIC detectors at the nominal maximum energy of √s = 200 GeV/A, suggesting that evidence for quark-gluon matter remains elusive

  18. Kapitza thermal conductance at the interface between Lennard-Jones crystals using non-equilibrium molecular dynamics simulations

    International Nuclear Information System (INIS)

    Merabia, Samy; Termentzidis, Konstantinos

    2012-01-01

    We characterize the thermal Kapitza conductance between Lennard-Jones solids using non-equilibrium molecular dynamics simulations. We consider a series of perfect interfaces between mass-mismatched solids. We show that both the acoustic mismatch model (AMM) and the diffuse mismatch model (DMM) fail to predict the interfacial conductance even for large acoustic mismatched solids. This poor agreement may be explained by the use of equilibrium distributions of phonons in the expression of the conductance. On the other hand, we show that an extension of AMM taking into account the out-of-equilibrium phonon distribution on both sides of the interface leads to a good agreement with the simulation results, even for interfaces between almost similar materials. This opens the way to understand interfacial heat transport across real semi-conductors and dielectrics.

  19. Investigating the settling dynamics of cohesive silt particles with particle-resolving simulations

    Science.gov (United States)

    Sun, Rui; Xiao, Heng; Sun, Honglei

    2018-01-01

    The settling of cohesive sediment is ubiquitous in aquatic environments, and the study of the settling process is important for both engineering and environmental reasons. In the settling process, the silt particles show behaviors that are different from non-cohesive particles due to the influence of inter-particle cohesive force. For instance, the flocs formed in the settling process of cohesive silt can loosen the packing, and thus the structural densities of cohesive silt beds are much smaller than that of non-cohesive sand beds. While there is a consensus that cohesive behaviors depend on the characteristics of sediment particles (e.g., Bond number, particle size distribution), little is known about the exact influence of these characteristics on the cohesive behaviors. In addition, since the cohesive behaviors of the silt are caused by the inter-particle cohesive forces, the motions of and the contacts among silt particles should be resolved to study these cohesive behaviors in the settling process. However, studies of the cohesive behaviors of silt particles in the settling process based on particle-resolving approach are still lacking. In the present work, three-dimensional settling process is investigated numerically by using CFD-DEM (Computational Fluid Dynamics-Discrete Element Method). The inter-particle collision force, the van der Waals force, and the fluid-particle interaction forces are considered. The numerical model is used to simulate the hindered settling process of silt based on the experimental setup in the literature. The results obtained in the simulations, including the structural densities of the beds, the characteristic lines, and the particle terminal velocity, are in good agreement with the experimental observations in the literature. To the authors' knowledge, this is the first time that the influences of non-dimensional Bond number and particle polydispersity on the structural densities of silt beds have been investigated separately

  20. Modelling and simulation of particle-particle interaction in a magnetophoretic bio-separation chip

    Science.gov (United States)

    Alam, Manjurul; Golozar, Matin; Darabi, Jeff

    2018-04-01

    A Lagrangian particle trajectory model is developed to predict the interaction between cell-bead particle complexes and to track their trajectories in a magnetophoretic bio-separation chip. Magnetic flux gradients are simulated in the OpenFOAM CFD software and imported into MATLAB to obtain the trapping lengths and trajectories of the particles. A connector vector is introduced to calculate the interaction force between cell-bead complexes as they flow through a microfluidic device. The interaction force calculations are performed for cases where the connector vector is parallel, perpendicular, and at an angle of 45° with the applied magnetic field. The trajectories of the particles are simulated by solving a system of eight ordinary differential equations using a fourth order Runge-Kutta method. The model is then used to study the effects of geometric positions and angles of the connector vector between the particles as well as the cell size, number of beads per cell, and flow rate on the interaction force and trajectories of the particles. The results show that the interaction forces may be attractive or repulsive, depending on the orientation of the connector vector distance between the particle complexes and the applied magnetic field. When the interaction force is attractive, the particles are observed to merge and trap sooner than a single particle, whereas a repulsive interaction force has little or no effect on the trapping length.

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

    Science.gov (United States)

    Saha, Subhajit; Biswas, Atreyee; Chakraborty, Subenoy

    2015-03-01

    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 state and (ii) Holographic dark energy. In both the cases, the validity of generalized second law of thermodynamics (GSLT) which states that the total entropy of the fluid as well as that of the horizon should not decrease with the evolution of the universe, has been examined graphically for universe bounded by the event horizon. It is found that GSLT holds in both the cases with some restrictions on the interacting coupling parameter.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. Pre-equilibrium decay process in alpha particle induced reactions on thulium and tantalum

    International Nuclear Information System (INIS)

    Mohan, Rao, A.V.; Chintalapudi, S.N.

    1994-01-01

    Alpha particle induced reactions on the target elements Thulium and Tantalum were investigated upto 60 MeV using stacked foil activation technique and Ge(Li) gamma ray spectroscopy method. Excitation functions for six reactions of 169 Tm(α,xn); x=1-4 and 181 Ta(α,xn); x=2,4 were studied. The experimental results were compared with the updated version of Hybrid model (ALICE/90) using initial exciton configuration n 0 =4(4pOh). A general agreement was found for all the reactions with this option. (author)

  7. Pre-equilibrium decay process in alpha particle induced reactions on thulium and tantalum

    Energy Technology Data Exchange (ETDEWEB)

    Mohan, Rao, A.V.; Chintalapudi, S.N. (Inter Univ. Consortium for Dept. of atomic Energy Facilities, Calcutta (India))

    1994-01-01

    Alpha particle induced reactions on the target elements Thulium and Tantalum were investigated upto 60 MeV using stacked foil activation technique and Ge(Li) gamma ray spectroscopy method. Excitation functions for six reactions of [sup 169]Tm([alpha],xn); x=1-4 and [sup 181]Ta([alpha],xn); x=2,4 were studied. The experimental results were compared with the updated version of Hybrid model (ALICE/90) using initial exciton configuration n[sub 0]=4(4pOh). A general agreement was found for all the reactions with this option. (author).

  8. 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.

  9. 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.

  10. A size-composition resolved aerosol model for simulating the dynamics of externally mixed particles: SCRAM (v 1.0)

    Science.gov (United States)

    Zhu, S.; Sartelet, K. N.; Seigneur, C.

    2015-06-01

    The Size-Composition Resolved Aerosol Model (SCRAM) for simulating the dynamics of externally mixed atmospheric particles is presented. This new model classifies aerosols by both composition and size, based on a comprehensive combination of all chemical species and their mass-fraction sections. All three main processes involved in aerosol dynamics (coagulation, condensation/evaporation and nucleation) are included. The model is first validated by comparison with a reference solution and with results of simulations using internally mixed particles. The degree of mixing of particles is investigated in a box model simulation using data representative of air pollution in Greater Paris. The relative influence on the mixing state of the different aerosol processes (condensation/evaporation, coagulation) and of the algorithm used to model condensation/evaporation (bulk equilibrium, dynamic) is studied.

  11. 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

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. Numerical simulation of advective-dispersive multisolute transport with sorption, ion exchange and equilibrium chemistry

    Science.gov (United States)

    Lewis, F.M.; Voss, C.I.; Rubin, Jacob

    1986-01-01

    A model was developed that can simulate the effect of certain chemical and sorption reactions simultaneously among solutes involved in advective-dispersive transport through porous media. The model is based on a methodology that utilizes physical-chemical relationships in the development of the basic solute mass-balance equations; however, the form of these equations allows their solution to be obtained by methods that do not depend on the chemical processes. The chemical environment is governed by the condition of local chemical equilibrium, and may be defined either by the linear sorption of a single species and two soluble complexation reactions which also involve that species, or binary ion exchange and one complexation reaction involving a common ion. Partial differential equations that describe solute mass balance entirely in the liquid phase are developed for each tenad (a chemical entity whose total mass is independent of the reaction process) in terms of their total dissolved concentration. These equations are solved numerically in two dimensions through the modification of an existing groundwater flow/transport computer code. (Author 's abstract)

  17. HIDENEK: an implicit particle simulation of kinetic-MHD phenomena in three-dimensional plasmas

    International Nuclear Information System (INIS)

    Tanaka, Motohiko.

    1993-05-01

    An advanced 'kinetic-MHD' simulation method and its applications to plasma physics are given in this lecture. This method is quite suitable for studying strong nonlinear, kinetic processes associated with large space-scale, low-frequency electromagnetic phenomena of plasmas. A full set of the Maxwell equations, and the Newton-Lorentz equations of motion for particle ions and guiding-center electrons are adopted. In order to retain only the low-frequency waves and instabilities, implicit particle-field equations are derived. The present implicit-particle method is proved to reproduce the MHD eigenmodes such as Alfven, magnetosonic and kinetic Alfven waves in a thermally near-equilibrium plasma. In the second part of the lecture, several physics applications are shown. These include not only the growth of the instabilities of beam ions against the background plasmas and helical kink of the current, but they also demonstrate nonlinear results such as pitch-angle scattering of the ions. Recent progress in the simulation of the Kelvin-Helmholtz instability is also presented with a special emphasis on the mixing of plasma particles. (author)

  18. 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.)

  19. DEMONIC programming: a computational language for single-particle equilibrium thermodynamics, and its formal semantics.

    Directory of Open Access Journals (Sweden)

    Samson Abramsky

    2015-11-01

    Full Text Available Maxwell's Demon, 'a being whose faculties are so sharpened that he can follow every molecule in its course', has been the centre of much debate about its abilities to violate the second law of thermodynamics. Landauer's hypothesis, that the Demon must erase its memory and incur a thermodynamic cost, has become the standard response to Maxwell's dilemma, and its implications for the thermodynamics of computation reach into many areas of quantum and classical computing. It remains, however, still a hypothesis. Debate has often centred around simple toy models of a single particle in a box. Despite their simplicity, the ability of these systems to accurately represent thermodynamics (specifically to satisfy the second law and whether or not they display Landauer Erasure, has been a matter of ongoing argument. The recent Norton-Ladyman controversy is one such example. In this paper we introduce a programming language to describe these simple thermodynamic processes, and give a formal operational semantics and program logic as a basis for formal reasoning about thermodynamic systems. We formalise the basic single-particle operations as statements in the language, and then show that the second law must be satisfied by any composition of these basic operations. This is done by finding a computational invariant of the system. We show, furthermore, that this invariant requires an erasure cost to exist within the system, equal to kTln2 for a bit of information: Landauer Erasure becomes a theorem of the formal system. The Norton-Ladyman controversy can therefore be resolved in a rigorous fashion, and moreover the formalism we introduce gives a set of reasoning tools for further analysis of Landauer erasure, which are provably consistent with the second law of thermodynamics.

  20. 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

  1. 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

  2. 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

  3. 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.

  4. Consistency evaluation between EGSnrc and Geant4 charged particle transport in an equilibrium magnetic field.

    Science.gov (United States)

    Yang, Y M; Bednarz, B

    2013-02-21

    Following the proposal by several groups to integrate magnetic resonance imaging (MRI) with radiation therapy, much attention has been afforded to examining the impact of strong (on the order of a Tesla) transverse magnetic fields on photon dose distributions. The effect of the magnetic field on dose distributions must be considered in order to take full advantage of the benefits of real-time intra-fraction imaging. In this investigation, we compared the handling of particle transport in magnetic fields between two Monte Carlo codes, EGSnrc and Geant4, to analyze various aspects of their electromagnetic transport algorithms; both codes are well-benchmarked for medical physics applications in the absence of magnetic fields. A water-air-water slab phantom and a water-lung-water slab phantom were used to highlight dose perturbations near high- and low-density interfaces. We have implemented a method of calculating the Lorentz force in EGSnrc based on theoretical models in literature, and show very good consistency between the two Monte Carlo codes. This investigation further demonstrates the importance of accurate dosimetry for MRI-guided radiation therapy (MRIgRT), and facilitates the integration of a ViewRay MRIgRT system in the University of Wisconsin-Madison's Radiation Oncology Department.

  5. Consistency evaluation between EGSnrc and Geant4 charged particle transport in an equilibrium magnetic field

    International Nuclear Information System (INIS)

    Yang, Y M; Bednarz, B

    2013-01-01

    Following the proposal by several groups to integrate magnetic resonance imaging (MRI) with radiation therapy, much attention has been afforded to examining the impact of strong (on the order of a Tesla) transverse magnetic fields on photon dose distributions. The effect of the magnetic field on dose distributions must be considered in order to take full advantage of the benefits of real-time intra-fraction imaging. In this investigation, we compared the handling of particle transport in magnetic fields between two Monte Carlo codes, EGSnrc and Geant4, to analyze various aspects of their electromagnetic transport algorithms; both codes are well-benchmarked for medical physics applications in the absence of magnetic fields. A water–air–water slab phantom and a water–lung–water slab phantom were used to highlight dose perturbations near high- and low-density interfaces. We have implemented a method of calculating the Lorentz force in EGSnrc based on theoretical models in literature, and show very good consistency between the two Monte Carlo codes. This investigation further demonstrates the importance of accurate dosimetry for MRI-guided radiation therapy (MRIgRT), and facilitates the integration of a ViewRay MRIgRT system in the University of Wisconsin-Madison's Radiation Oncology Department. (note)

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. Friction dependence of shallow granular flows from discrete particle simulations

    NARCIS (Netherlands)

    Thornton, Anthony Richard; Weinhart, Thomas; Luding, Stefan; Bokhove, Onno

    2011-01-01

    A shallow-layer model for granular flows is completed with a closure relation for the macroscopic bed friction or basal roughness obtained from micro-scale discrete particle simulations of steady flows. We systematically vary the bed friction by changing the contact friction coefficient between

  11. 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.

  12. 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

  13. Simulation of particle suspensions at the Institute for Computational Physics

    NARCIS (Netherlands)

    Harting, J.D.R.; Hecht, M.; Herrmann, H.J.; Nagel, W.E.; Jäger, W.; Resch, M.M.

    2006-01-01

    In this report we describe some of our projects related to the simulation of particle-laden flows. We give a short introduction to the topic and the methods used, namely the Stochastic Rotation Dynamics and the lattice Boltzmann method. Then, we show results from our work related to the behaviour of

  14. 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

  15. 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

  16. 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)

  17. 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

  18. 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...

  19. Characterizing particle-scale equilibrium adsorption and kinetics of uranium(VI) desorption from U-contaminated sediments

    Science.gov (United States)

    Stoliker, Deborah L.; Liu, Chongxuan; Kent, Douglas B.; Zachara, John M.

    2013-01-01

    Rates of U(VI) release from individual dry-sieved size fractions of a field-aggregated, field-contaminated composite sediment from the seasonally saturated lower vadose zone of the Hanford 300-Area were examined in flow-through reactors to maintain quasi-constant chemical conditions. The principal source of variability in equilibrium U(VI) adsorption properties of the various size fractions was the impact of variable chemistry on adsorption. This source of variability was represented using surface complexation models (SCMs) with different stoichiometric coefficients with respect to hydrogen ion and carbonate concentrations for the different size fractions. A reactive transport model incorporating equilibrium expressions for cation exchange and calcite dissolution, along with rate expressions for aerobic respiration and silica dissolution, described the temporal evolution of solute concentrations observed during the flow-through reactor experiments. Kinetic U(VI) desorption was well described using a multirate SCM with an assumed lognormal distribution for the mass-transfer rate coefficients. The estimated mean and standard deviation of the rate coefficients were the same for all Micropore volumes, assessed using t-plots to analyze N2 desorption data, were also the same for all dry-sieved micropore volumes and mass-transfer rate properties. Pore volumes for dry-sieved size fractions exceeded values for the corresponding wet-sieved fractions. We hypothesize that repeated field wetting and drying cycles lead to the formation of aggregates and/or coatings containing (micro)pore networks which provided an additional mass-transfer resistance over that associated with individual particles. The 2–8 mm fraction exhibited a larger average and standard deviation in the distribution of mass-transfer rate coefficients, possibly caused by the abundance of microporous basaltic rock fragments.

  20. Numerical Simulation of Particle Distribution in Capillary Membrane during Backwash

    Directory of Open Access Journals (Sweden)

    Anik Keller

    2013-09-01

    Full Text Available The membrane filtration with inside-out dead-end driven UF-/MF- capillary membranes is an effective process for particle removal in water treatment. Its industrial application increased in the last decade exponentially. To date, the research activities in this field were aimed first of all at the analysis of filtration phenomena disregarding the influence of backwash on the operation parameters of filtration plants. However, following the main hypothesis of this paper, backwash has great potential to increase the efficiency of filtration. In this paper, a numerical approach for a detailed study of fluid dynamic processes in capillary membranes during backwash is presented. The effect of particle size and inlet flux on the backwash process are investigated. The evaluation of these data concentrates on the analysis of particle behavior in the cross sectional plane and the appearance of eventually formed particle plugs inside the membrane capillary. Simulations are conducted in dead-end filtration mode and with two configurations. The first configuration includes a particle concentration of 10% homogeneously distributed within the capillary and the second configuration demonstrates a cake layer on the membrane surface with a packing density of 0:6. Analyzing the hydrodynamic forces acting on the particles shows that the lift force plays the main role in defining the particle enrichment areas. The operation parameters contribute in enhancing the lift force and the heterogeneity to anticipate the clogging of the membrane.

  1. 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

  2. Mechanochemical coupling in the myosin motor domain. I. Insights from equilibrium active-site simulations.

    Directory of Open Access Journals (Sweden)

    Haibo Yu

    2007-02-01

    Full Text Available Although the major structural transitions in molecular motors are often argued to couple to the binding of Adenosine triphosphate (ATP, the recovery stroke in the conventional myosin has been shown to be dependent on the hydrolysis of ATP. To obtain a clearer mechanistic picture for such "mechanochemical coupling" in myosin, equilibrium active-site simulations with explicit solvent have been carried out to probe the behavior of the motor domain as functions of the nucleotide chemical state and conformation of the converter/relay helix. In conjunction with previous studies of ATP hydrolysis with different active-site conformations and normal mode analysis of structural flexibility, the results help establish an energetics-based framework for understanding the mechanochemical coupling. It is proposed that the activation of hydrolysis does not require the rotation of the lever arm per se, but the two processes are tightly coordinated because both strongly couple to the open/close transition of the active site. The underlying picture involves shifts in the dominant population of different structural motifs as a consequence of changes elsewhere in the motor domain. The contribution of this work and the accompanying paper [] is to propose the actual mechanism behind these "population shifts" and residues that play important roles in the process. It is suggested that structural flexibilities at both the small and large scales inherent to the motor domain make it possible to implement tight couplings between different structural motifs while maintaining small free-energy drops for processes that occur in the detached states, which is likely a feature shared among many molecular motors. The significantly different flexibility of the active site in different X-ray structures with variable level arm orientations supports the notation that external force sensed by the lever arm may transmit into the active site and influence the chemical steps (nucleotide

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. Spheronization process particle kinematics determined by discrete element simulations and particle image velocimentry measurements.

    Science.gov (United States)

    Koester, Martin; García, R Edwin; Thommes, Markus

    2014-12-30

    Spheronization is an important pharmaceutical manufacturing technique to produce spherical agglomerates of 0.5-2mm diameter. These pellets have a narrow size distribution and a spherical shape. During the spheronization process, the extruded cylindrical strands break in short cylinders and evolve from a cylindrical to a spherical state by deformation and attrition/agglomeration mechanisms. Using the discrete element method, an integrated modeling-experimental framework is presented, that captures the particle motion during the spheronization process. Simulations were directly compared and validated against particle image velocimetry (PIV) experiments with monodisperse spherical and dry γ-Al2O3 particles. demonstrate a characteristic torus like flow pattern, with particle velocities about three times slower than the rotation speed of the friction plate. Five characteristic zones controlling the spheronization process are identified: Zone I, where particles undergo shear forces that favors attrition and contributes material to the agglomeration process; Zone II, where the static wall contributes to the mass exchange between particles; Zone III, where gravitational forces combined with particle motion induce particles to collide with the moving plate and re-enter Zone I; Zone IV, where a subpopulation of particles are ejected into the air when in contact with the friction plate structure; and Zone V where the low poloidal velocity favors a stagnant particle population and is entirely controlled by the batch size. These new insights in to the particle motion are leading to deeper process understanding, e.g., the effect of load and rotation speed to the pellet formation kinetics. This could be beneficial for the optimization of a manufacturing process as well as for the development of new formulations. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. High viscosity fluid simulation using particle-based method

    KAUST Repository

    Chang, Yuanzhang

    2011-03-01

    We present a new particle-based method for high viscosity fluid simulation. In the method, a new elastic stress term, which is derived from a modified form of the Hooke\\'s law, is included in the traditional Navier-Stokes equation to simulate the movements of the high viscosity fluids. Benefiting from the Lagrangian nature of Smoothed Particle Hydrodynamics method, large flow deformation can be well handled easily and naturally. In addition, in order to eliminate the particle deficiency problem near the boundary, ghost particles are employed to enforce the solid boundary condition. Compared with Finite Element Methods with complicated and time-consuming remeshing operations, our method is much more straightforward to implement. Moreover, our method doesn\\'t need to store and compare to an initial rest state. The experimental results show that the proposed method is effective and efficient to handle the movements of highly viscous flows, and a large variety of different kinds of fluid behaviors can be well simulated by adjusting just one parameter. © 2011 IEEE.

  9. PART 2: LARGE PARTICLE MODELLING Simulation of particle filtration processes in deformable media

    Directory of Open Access Journals (Sweden)

    Gernot Boiger

    2008-06-01

    Full Text Available In filtration processes it is necessary to consider both, the interaction of thefluid with the solid parts as well as the effect of particles carried in the fluidand accumulated on the solid. While part 1 of this paper deals with themodelling of fluid structure interaction effects, the accumulation of dirtparticles will be addressed in this paper. A closer look is taken on theimplementation of a spherical, LAGRANGIAN particle model suitable forsmall and large particles. As dirt accumulates in the fluid stream, it interactswith the surrounding filter fibre structure and over time causes modificationsof the filter characteristics. The calculation of particle force interactioneffects is necessary for an adequate simulation of this situation. A detailedDiscrete Phase Lagrange Model was developed to take into account thetwo-way coupling of the fluid and accumulated particles. The simulation oflarge particles and the fluid-structure interaction is realised in a single finitevolume flow solver on the basis of the OpenSource software OpenFoam.

  10. Particle tracking in sophisticated CAD models for simulation purposes

    International Nuclear Information System (INIS)

    Sulkimo, J.; Vuoskoski, J.

    1995-01-01

    The transfer of physics detector models from computer aided design systems to physics simulation packages like GEANT suffers from certain limitations. In addition, GEANT is not able to perform particle tracking in CAD models. We describe an application which is able to perform particle tracking in boundary models constructed in CAD systems. The transfer file format used is the new international standard, STEP. The design and implementation of the application was carried out using object-oriented techniques. It will be integrated in the future object-oriented version of GEANT. (orig.)

  11. Particle tracking in sophisticated CAD models for simulation purposes

    Science.gov (United States)

    Sulkimo, J.; Vuoskoski, J.

    1996-02-01

    The transfer of physics detector models from computer aided design systems to physics simulation packages like GEANT suffers from certain limitations. In addition, GEANT is not able to perform particle tracking in CAD models. We describe an application which is able to perform particle tracking in boundary models constructed in CAD systems. The transfer file format used is the new international standard, STEP. The design and implementation of the application was carried out using object-oriented techniques. It will be integrated in the future object-oriented version of GEANT.

  12. 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

  13. 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.)

  14. Particle in cell simulation of peaking switch for breakdown evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Umbarkar, Sachin B.; Bindu, S.; Mangalvedekar, H.A.; Saxena, A.; Singh, N.M., E-mail: sachin.b.umbarkar@gmail.com [Department of Electric Engineering, Veermata Jijabai Technological Institute, Mumbai (India); Sharma, Archana; Saroj, P.C.; Mittal, K.C. [Accelerator Pulse Power Division, Bhabha Atomic Research Centre, Mumbai (India)

    2014-07-01

    Marx generator connected to peaking capacitor and peaking switch can generate Ultra-Wideband (UWB) radiation. A new peaking switch is designed for converting the existing nanosecond Marx generator to a UWB source. The paper explains the particle in cell (PIC) simulation for this peaking switch, using MAGIC 3D software. This peaking switch electrode is made up of copper tungsten material and is fixed inside the hermitically sealed derlin material. The switch can withstand a gas pressure up to 13.5 kg/cm{sup 2}. The lower electrode of the switch is connected to the last stage of the Marx generator. Initially Marx generator (without peaking stage) in air; gives the output pulse with peak amplitude of 113.75 kV and pulse rise time of 25 ns. Thus, we design a new peaking switch to improve the rise time of output pulse and to pressurize this peaking switch separately (i.e. Marx and peaking switch is at different pressure). The PIC simulation gives the particle charge density, current density, E counter plot, emitted electron current, and particle energy along the axis of gap between electrodes. The charge injection and electric field dependence on ionic dissociation phenomenon are briefly analyzed using this simulation. The model is simulated with different gases (N{sub 2}, H{sub 2}, and Air) under different pressure (2 kg/cm{sup 2}, 5 kg/cm{sup 2}, 10 kg/cm{sup 2}). (author)

  15. Integration of Heat Transfer, Stress, and Particle Trajectory Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Thuc Bui; Michael Read; Lawrence ives

    2012-05-17

    Calabazas Creek Research, Inc. developed and currently markets Beam Optics Analyzer (BOA) in the United States and abroad. BOA is a 3D, charged particle optics code that solves the electric and magnetic fields with and without the presence of particles. It includes automatic and adaptive meshing to resolve spatial scales ranging from a few millimeters to meters. It is fully integrated with CAD packages, such as SolidWorks, allowing seamless geometry updates. The code includes iterative procedures for optimization, including a fully functional, graphical user interface. Recently, time dependent, particle in cell capability was added, pushing particles synchronically under quasistatic electromagnetic fields to obtain particle bunching under RF conditions. A heat transfer solver was added during this Phase I program. Completed tasks include: (1) Added a 3D finite element heat transfer solver with adaptivity; (2) Determined the accuracy of the linear heat transfer field solver to provide the basis for development of higher order solvers in Phase II; (3) Provided more accurate and smoother power density fields; and (4) Defined the geometry using the same CAD model, while maintaining different meshes, and interfacing the power density field between the particle simulator and heat transfer solvers. These objectives were achieved using modern programming techniques and algorithms. All programming was in C++ and parallelization in OpenMP, utilizing state-of-the-art multi-core technology. Both x86 and x64 versions are supported. The GUI design and implementation used Microsoft Foundation Class.

  16. Nonlinear delta f Simulations of Collective Effects in Intense Charged Particle Beams

    CERN Document Server

    Hong Qi

    2003-01-01

    A nonlinear delta(f) particle simulation method based on the Vlasov-Maxwell equations has been recently developed to study collective processes in high-intensity beams, where space-charge and magnetic self-field effects play a critical role in determining the nonlinear beam dynamics. Implemented in the Beam Equilibrium, Stability and Transport (BEST) code [H. Qin, R.C. Davidson, and W.W. Lee, Physical Review -- Special Topics on Accelerator and Beams 3 (2000) 084401; 3 (2000) 109901.], the nonlinear delta(f) method provides a low-noise and self-consistent tool for simulating collective interactions and nonlinear dynamics of high-intensity beams in modern and next-generation accelerators and storage rings, such as the Spallation Neutron Source and heavy ion fusion drivers. A wide range of linear eigenmodes of high-intensity charged-particle beams can be systematically studied using the BEST code. Simulation results for the electron-proton two-stream instability in the Proton Storage Ring experiment [R. Macek, ...

  17. A particle-based method for granular flow simulation

    KAUST Repository

    Chang, Yuanzhang; Bao, Kai; Zhu, Jian; Wu, Enhua

    2012-01-01

    We present a new particle-based method for granular flow simulation. In the method, a new elastic stress term, which is derived from a modified form of the Hooke's law, is included in the momentum governing equation to handle the friction of granular materials. Viscosity force is also added to simulate the dynamic friction for the purpose of smoothing the velocity field and further maintaining the simulation stability. Benefiting from the Lagrangian nature of the SPH method, large flow deformation can be well handled easily and naturally. In addition, a signed distance field is also employed to enforce the solid boundary condition. The experimental results show that the proposed method is effective and efficient for handling the flow of granular materials, and different kinds of granular behaviors can be well simulated by adjusting just one parameter. © 2012 Science China Press and Springer-Verlag Berlin Heidelberg.

  18. Wavenumber spectrum of whistler turbulence: Particle-in-cell simulation

    International Nuclear Information System (INIS)

    Saito, S.; Gary, S. Peter; Narita, Y.

    2010-01-01

    The forward cascade of decaying whistler turbulence is studied in low beta plasma to understand essential properties of the energy spectrum at electron scales, by using a two-dimensional electromagnetic particle-in-cell (PIC) simulation. This simulation demonstrates turbulence in which the energy cascade rate is greater than the dissipation rate at the electron inertial length. The PIC simulation shows that the magnetic energy spectrum of forward-cascaded whistler turbulence at electron inertial scales is anisotropic and develops a very steep power-law spectrum which is consistent with recent solar wind observations. A comparison of the simulated spectrum with that predicted by a phenomenological turbulence scaling model suggests that the energy cascade at the electron inertial scale depends on both magnetic fluctuations and electron velocity fluctuations, as well as on the whistler dispersion relation. Thus, not only kinetic Alfven turbulence but also whistler turbulence may explain recent solar wind observations of very steep magnetic spectra at short scales.

  19. A particle-based method for granular flow simulation

    KAUST Repository

    Chang, Yuanzhang

    2012-03-16

    We present a new particle-based method for granular flow simulation. In the method, a new elastic stress term, which is derived from a modified form of the Hooke\\'s law, is included in the momentum governing equation to handle the friction of granular materials. Viscosity force is also added to simulate the dynamic friction for the purpose of smoothing the velocity field and further maintaining the simulation stability. Benefiting from the Lagrangian nature of the SPH method, large flow deformation can be well handled easily and naturally. In addition, a signed distance field is also employed to enforce the solid boundary condition. The experimental results show that the proposed method is effective and efficient for handling the flow of granular materials, and different kinds of granular behaviors can be well simulated by adjusting just one parameter. © 2012 Science China Press and Springer-Verlag Berlin Heidelberg.

  20. Particle simulation models and their application to controlled fusion

    International Nuclear Information System (INIS)

    Okuda, H.

    1977-01-01

    Plasma simulation models using particles are described which have been developed for studying the microscopic behavior of a confined plasma in a magnetic field. The first model is developed to investigate the anomalous diffusion of particles and energy due to low-frequency electrostatic microinstabilities in cylindrical and toroidal systems. The model makes use of the combination of eigenfunction expansion in one direction and the multipole expansion on a two-dimensional spatial grid for solving the Maxwell equations and for pushing particles. The second model is developed to study the neutral beam injection heating of a tokamak plasma taking into account the spatial variation of plasma parameters and the finite ion beam banana orbit. The self-consistent electric and magnetic fields are totally ignored in this model and the Fokker-Planck collisions on the beam ions due to background ions and electrons are built in through the Monte Carlo method

  1. DART: a simulation code for charged particle beams

    International Nuclear Information System (INIS)

    White, R.C.; Barr, W.L.; Moir, R.W.

    1988-01-01

    This paper presents a recently modified verion of the 2-D DART code designed to simulate the behavior of a beam of charged particles whose paths are affected by electric and magnetic fields. This code was originally used to design laboratory-scale and full-scale beam direct converters. Since then, its utility has been expanded to allow more general applications. The simulation technique includes space charge, secondary electron effects, and neutral gas ionization. Calculations of electrode placement and energy conversion efficiency are described. Basic operation procedures are given including sample input files and output. 7 refs., 18 figs

  2. Gyrokinetics Simulation of Energetic Particle Turbulence and Transport

    Energy Technology Data Exchange (ETDEWEB)

    Diamond, Patrick H.

    2011-09-21

    Progress in research during this year elucidated the physics of precession resonance and its interaction with radial scattering to form phase space density granulations. Momentum theorems for drift wave-zonal flow systems involving precession resonance were derived. These are directly generalizable to energetic particle modes. A novel nonlinear, subcritical growth mechanism was identified, which has now been verified by simulation. These results strengthen the foundation of our understanding of transport in burning plasmas

  3. Monte Carlo simulations of interacting particle mixtures in ratchet potentials

    International Nuclear Information System (INIS)

    Fendrik, A J; Romanelli, L

    2012-01-01

    There are different models of devices for achieving a separation of mixtures of particles by using the ratchet effect. On the other hand, it has been proposed that one could also control the separation by means of appropriate interactions. Through Monte Carlo simulations, we show that inclusion of simple interactions leads to a decrease of the ratchet effect and therefore also a separation of the mixtures.

  4. Gyrokinetics Simulation of Energetic Particle Turbulence and Transport

    International Nuclear Information System (INIS)

    Diamond, Patrick H.

    2011-01-01

    Progress in research during this year elucidated the physics of precession resonance and its interaction with radial scattering to form phase space density granulations. Momentum theorems for drift wave-zonal flow systems involving precession resonance were derived. These are directly generalizable to energetic particle modes. A novel nonlinear, subcritical growth mechanism was identified, which has now been verified by simulation. These results strengthen the foundation of our understanding of transport in burning plasmas

  5. 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)

  6. 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

  7. Particle simulation of a two-dimensional electrostatic plasma

    International Nuclear Information System (INIS)

    Patel, K.

    1989-01-01

    Computer simulation is a growing field of research and plasma physics is one of the important areas where it is being applied today. This report describes the particle method of simulating a two-dimensional electrostatic plasma. The methods used to discretise the plasma equations and integrate the equations of motion are outlined. The algorithm used in building a simulation program is described. The program is applied to simulating the Two-stream Instability occurring within an infinite plasma. The results of the simulation are presented. The growth rate of the instability as simulated is in excellent agreement with the growth rate as calculated using linear theory. Diagnostic techniques used in interpreting the data generated by the simulation program are discussed. A comparison of the computing environment of the ND and PC from a user's viewpoint is presented. It is observed that the PC is an acceptable computing tool for certain (non-trivial) physics problems, and that more extensive use of its computing power should be made. (author). 5 figs

  8. Fully kinetic particle simulations of high pressure streamer propagation

    Science.gov (United States)

    Rose, David; Welch, Dale; Thoma, Carsten; Clark, Robert

    2012-10-01

    Streamer and leader formation in high pressure devices is a dynamic process involving a hierarchy of physical phenomena. These include elastic and inelastic particle collisions in the gas, radiation generation, transport and absorption, and electrode interactions. We have performed 2D and 3D fully EM implicit particle-in-cell simulation model of gas breakdown leading to streamer formation under DC and RF fields. The model uses a Monte Carlo treatment for all particle interactions and includes discrete photon generation, transport, and absorption for ultra-violet and soft x-ray radiation. Central to the realization of this fully kinetic particle treatment is an algorithm [D. R. Welch, et al., J. Comp. Phys. 227, 143 (2007)] that manages the total particle count by species while preserving the local momentum distribution functions and conserving charge. These models are being applied to the analysis of high-pressure gas switches [D. V. Rose, et al., Phys. Plasmas 18, 093501 (2011)] and gas-filled RF accelerator cavities [D. V. Rose, et al. Proc. IPAC12, to appear].

  9. Transient Simulation of Accumulating Particle Deposition in Pipe Flow

    Science.gov (United States)

    Hewett, James; Sellier, Mathieu

    2015-11-01

    Colloidal particles that deposit in pipe systems can lead to fouling which is an expensive problem in both the geothermal and oil & gas industries. We investigate the gradual accumulation of deposited colloids in pipe flow using numerical simulations. An Euler-Lagrangian approach is employed for modelling the fluid and particle phases. Particle transport to the pipe wall is modelled with Brownian motion and turbulent diffusion. A two-way coupling exists between the fouled material and the pipe flow; the local mass flux of depositing particles is affected by the surrounding fluid in the near-wall region. This coupling is modelled by changing the cells from fluid to solid as the deposited particles exceed each local cell volume. A similar method has been used to model fouling in engine exhaust systems (Paz et al., Heat Transfer Eng., 34(8-9):674-682, 2013). We compare our deposition velocities and deposition profiles with an experiment on silica scaling in turbulent pipe flow (Kokhanenko et al., 19th AFMC, 2014).

  10. CFD simulation of gas and particles combustion in biomass furnaces

    Energy Technology Data Exchange (ETDEWEB)

    Griselin, Nicolas

    2000-11-01

    In this thesis, gas and particle combustion in biomass furnaces is investigated numerically. The aim of this thesis is to use Computational Fluid Dynamics (CFD) technology as an effective computer based simulation tool to study and develop the combustion processes in biomass furnaces. A detailed model for the numerical simulation of biomass combustion in a furnace, including fixed-bed modeling, gas-phase calculation (species distribution, temperature field, flow field) and gas-solid two-phase interaction for flying burning particles is presented. This model is used to understand the mechanisms of combustion and pollutant emissions under different conditions in small scale and large scale furnaces. The code used in the computations was developed at the Division of Fluid Mechanics, LTH. The flow field in the combustion enclosure is calculated by solving the Favre-averaged Navier-Stokes equations, with standard {kappa} - {epsilon} turbulence closure, together with the energy conservation equation and species transport equations. Discrete transfer method is used for calculating the radiation source term in the energy conservation equation. Finite difference is used to solve the general form of the equation yielding solutions for gas-phase temperatures, velocities, turbulence intensities and species concentrations. The code has been extended through this work in order to include two-phase flow simulation of particles and gas combustion. The Favre-averaged gas equations are solved in a Eulerian framework while the submodels for particle motion and combustion are used in the framework of a Lagrangian approach. Numerical simulations and measurement data of unburned hydrocarbons (UHC), CO, H{sub 2}, O{sub 2} and temperature on the top of the fixed bed are used to model the amount of tar and char formed during pyrolysis and combustion of biomass fuel in the bed. Different operating conditions are examined. Numerical calculations are compared with the measured data. It is

  11. Non-equilibrium hydrogen ionization in 2D simulations of the solar atmosphere

    NARCIS (Netherlands)

    Leenaarts, J.|info:eu-repo/dai/nl/304837946; Carlsson, M.; Hansteen, V.; Rutten, R.J.|info:eu-repo/dai/nl/074143662

    2007-01-01

    Context: The ionization of hydrogen in the solar chromosphere and transition region does not obey LTE or instantaneous statistical equilibrium because the timescale is long compared with important hydrodynamical timescales, especially of magneto-acoustic shocks. Since the pressure, temperature, and

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. Generation of initial kinetic distributions for simulation of long-pulse charged particle beams with high space-charge intensity

    Directory of Open Access Journals (Sweden)

    Steven M. Lund

    2009-11-01

    Full Text Available Self-consistent Vlasov-Poisson simulations of beams with high space-charge intensity often require specification of initial phase-space distributions that reflect properties of a beam that is well adapted to the transport channel—both in terms of low-order rms (envelope properties as well as the higher-order phase-space structure. Here, we first review broad classes of kinetic distributions commonly in use as initial Vlasov distributions in simulations of unbunched or weakly bunched beams with intense space-charge fields including the following: the Kapchinskij-Vladimirskij (KV equilibrium, continuous-focusing equilibria with specific detailed examples, and various nonequilibrium distributions, such as the semi-Gaussian distribution and distributions formed from specified functions of linear-field Courant-Snyder invariants. Important practical details necessary to specify these distributions in terms of standard accelerator inputs are presented in a unified format. Building on this presentation, a new class of approximate initial kinetic distributions are constructed using transformations that preserve linear focusing, single-particle Courant-Snyder invariants to map initial continuous-focusing equilibrium distributions to a form more appropriate for noncontinuous focusing channels. Self-consistent particle-in-cell simulations are employed to show that the approximate initial distributions generated in this manner are better adapted to the focusing channels for beams with high space-charge intensity. This improved capability enables simulations that more precisely probe intrinsic stability properties and machine performance.

  18. Parallelization of a Monte Carlo particle transport simulation code

    Science.gov (United States)

    Hadjidoukas, P.; Bousis, C.; Emfietzoglou, D.

    2010-05-01

    We have developed a high performance version of the Monte Carlo particle transport simulation code MC4. The original application code, developed in Visual Basic for Applications (VBA) for Microsoft Excel, was first rewritten in the C programming language for improving code portability. Several pseudo-random number generators have been also integrated and studied. The new MC4 version was then parallelized for shared and distributed-memory multiprocessor systems using the Message Passing Interface. Two parallel pseudo-random number generator libraries (SPRNG and DCMT) have been seamlessly integrated. The performance speedup of parallel MC4 has been studied on a variety of parallel computing architectures including an Intel Xeon server with 4 dual-core processors, a Sun cluster consisting of 16 nodes of 2 dual-core AMD Opteron processors and a 200 dual-processor HP cluster. For large problem size, which is limited only by the physical memory of the multiprocessor server, the speedup results are almost linear on all systems. We have validated the parallel implementation against the serial VBA and C implementations using the same random number generator. Our experimental results on the transport and energy loss of electrons in a water medium show that the serial and parallel codes are equivalent in accuracy. The present improvements allow for studying of higher particle energies with the use of more accurate physical models, and improve statistics as more particles tracks can be simulated in low response time.

  19. First principles calculations of thermal conductivity with out of equilibrium molecular dynamics simulations

    Science.gov (United States)

    Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

    The prediction of the thermal properties of solids and liquids is central to numerous problems in condensed matter physics and materials science, including the study of thermal management of opto-electronic and energy conversion devices. We present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at non equilibrium conditions. Our formulation is based on a generalization of the approach to equilibrium technique, using sinusoidal temperature gradients, and it only requires calculations of first principles trajectories and atomic forces. We discuss results and computational requirements for a representative, simple oxide, MgO, and compare with experiments and data obtained with classical potentials. This work was supported by MICCoM as part of the Computational Materials Science Program funded by the U.S. Department of Energy (DOE), Office of Science , Basic Energy Sciences (BES), Materials Sciences and Engineering Division under Grant DOE/BES 5J-30.

  20. 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.

  1. A system for designing and simulating particle physics experiments

    International Nuclear Information System (INIS)

    Zelazny, R.; Strzalkowski, P.

    1987-01-01

    In view of the rapid development of experimental facilities and their costs, the systematic design and preparation of particle physics experiments have become crucial. A software system is proposed as an aid for the experimental designer, mainly for experimental geometry analysis and experimental simulation. The following model is adopted: the description of an experiment is formulated in a language (here called XL) and put by its processor in a data base. The language is based on the entity-relationship-attribute approach. The information contained in the data base can be reported and analysed by an analyser (called XA) and modifications can be made at any time. In particular, the Monte Carlo methods can be used in experiment simulation for both physical phenomena in experimental set-up and detection analysis. The general idea of the system is based on the design concept of ISDOS project information systems. The characteristics of the simulation module are similar to those of the CERN Geant system, but some extensions are proposed. The system could be treated as a component of greater, integrated software environment for the design of particle physics experiments, their monitoring and data processing. (orig.)

  2. Alpha-particle simulation using NBI beam and ICRF wave

    International Nuclear Information System (INIS)

    Ogawa, Y.; Hamada, Y.

    1984-07-01

    A new idea to produce the distribution function similar to that of alpha-particles in an ignited plasma has been proposed. This concept is attributed to the acceleration of the injected beam up to about 1 MeV/nucleon by the ICRF wave with cyclotron higher harmonics. This new method makes it possible to perform the simulation experiments for alpha-particles under the condition of moderate plasma parameters (e.g., Tsub(e) = 4 keV, nsub(e) = 3.5x10 19 m -3 and B sub(T) = 3 T). And it is found that 3ωsub(ci) ICRF wave is preferable compared with other cyclotron harmonics, from the viewpoints of the effective tail formation with smaller bulk ion heating and lower amplitude of the applied electric field. The formula for the maximum energy of the extended beam is also derived. (author)

  3. 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,

  4. Dissipative particle dynamics simulations for biological tissues: rheology and competition

    International Nuclear Information System (INIS)

    Basan, Markus; Prost, Jacques; Joanny, Jean-François; Elgeti, Jens

    2011-01-01

    In this work, we model biological tissues using a simple, mechanistic simulation based on dissipative particle dynamics. We investigate the continuum behavior of the simulated tissue and determine its dependence on the properties of the individual cell. Cells in our simulation adhere to each other, expand in volume, divide after reaching a specific size checkpoint and undergo apoptosis at a constant rate, leading to a steady-state homeostatic pressure in the tissue. We measure the dependence of the homeostatic state on the microscopic parameters of our model and show that homeostatic pressure, rather than the unconfined rate of cell division, determines the outcome of tissue competitions. Simulated cell aggregates are cohesive and round up due to the effect of tissue surface tension, which we measure for different tissues. Furthermore, mixtures of different cells unmix according to their adhesive properties. Using a variety of shear and creep simulations, we study tissue rheology by measuring yield stresses, shear viscosities, complex viscosities as well as the loss tangents as a function of model parameters. We find that cell division and apoptosis lead to a vanishing yield stress and fluid-like tissues. The effects of different adhesion strengths and levels of noise on the rheology of the tissue are also measured. In addition, we find that the level of cell division and apoptosis drives the diffusion of cells in the tissue. Finally, we present a method for measuring the compressibility of the tissue and its response to external stress via cell division and apoptosis

  5. Study of asymmetrical electric discharges using particle simulation

    International Nuclear Information System (INIS)

    Alves, M.V.

    1990-11-01

    Asymmetrical electric discharges are been widely used in the microelectronic industry. The asymmetry in the electrode areas determines the magnitude of the plasma-to-electrode voltage, V sub(a), at the powered electrode, which determines the ion bombarding energy, a critical plasma processing parameter. Two many-particle simulation codes, called P D C 1 and P D S 1, were developed. These codes are electrostatic, one-dimensional (radial) and model (a bounded plasma between two infinite cylinders or two concentric spheres that can be connected to a RLC external circuit. Both codes consider asymmetrical electrodes areas. In order to simulate electrical discharges, Monte-Carlo simulation of electron-neutral and ion-neutral collisions were included. These codes were used to study the relationship between the voltage area ratio across the sheaths, V sub(a) / V sub(b), and the electrode area ratio A sub(b) / A sub(a). Simulation results agree with experimental results and also with the analytical model that includes local ionization near the electrodes, observed to occur in almost all our simulations. (author)

  6. 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.

  7. 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.

  8. Local Equilibrium and Retardation Revisited.

    Science.gov (United States)

    Hansen, Scott K; Vesselinov, Velimir V

    2018-01-01

    In modeling solute transport with mobile-immobile mass transfer (MIMT), it is common to use an advection-dispersion equation (ADE) with a retardation factor, or retarded ADE. This is commonly referred to as making the local equilibrium assumption (LEA). Assuming local equilibrium, Eulerian textbook treatments derive the retarded ADE, ostensibly exactly. However, other authors have presented rigorous mathematical derivations of the dispersive effect of MIMT, applicable even in the case of arbitrarily fast mass transfer. We resolve the apparent contradiction between these seemingly exact derivations by adopting a Lagrangian point of view. We show that local equilibrium constrains the expected time immobile, whereas the retarded ADE actually embeds a stronger, nonphysical, constraint: that all particles spend the same amount of every time increment immobile. Eulerian derivations of the retarded ADE thus silently commit the gambler's fallacy, leading them to ignore dispersion due to mass transfer that is correctly modeled by other approaches. We then present a particle tracking simulation illustrating how poor an approximation the retarded ADE may be, even when mobile and immobile plumes are continually near local equilibrium. We note that classic "LEA" (actually, retarded ADE validity) criteria test for insignificance of MIMT-driven dispersion relative to hydrodynamic dispersion, rather than for local equilibrium. Published 2017. This article is a U.S. Government work and is in the public domain in the USA.

  9. 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

  10. 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

  11. Release of ultrafine particles from three simulated building processes

    International Nuclear Information System (INIS)

    Kumar, Prashant; Mulheron, Mike; Som, Claudia

    2012-01-01

    Building activities are recognised to produce coarse particulate matter but less is known about the release of airborne ultrafine particles (UFPs; those below 100 nm in diameter). For the first time, this study has investigated the release of particles in the 5–560 nm range from three simulated building activities: the crushing of concrete cubes, the demolition of old concrete slabs, and the recycling of concrete debris. A fast response differential mobility spectrometer (Cambustion DMS50) was used to measure particle number concentrations (PNC) and size distributions (PNDs) at a sampling frequency of 10 Hz in a confined laboratory room providing controlled environment and near–steady background PNCs. The sampling point was intentionally kept close to the test samples so that the release of new UFPs during these simulated processes can be quantified. Tri–modal particle size distributions were recorded for all cases, demonstrating different peak diameters in fresh nuclei ( 4 cm −3 . These background modal peaks shifted towards the larger sizes during the work periods (i.e. actual experiments) and the total PNCs increased between 2 and 17 times over the background PNCs for different activities. After adjusting for background concentrations, the net release of PNCs during cube crushing, slab demolition, and ‘dry’ and ‘wet’ recycling events were measured as ∼0.77, 19.1, 22.7 and 1.76 (×10 4 ) cm −3 , respectively. The PNDs were converted into particle mass concentrations (PMCs). While majority of new PNC release was below 100 nm (i.e. UFPs), the bulk of new PMC emissions were constituted by the particles over 100 nm; ∼95, 79, 73 and 90% of total PNCs, and ∼71, 92, 93 and 91% of total PMCs, for cube crushing, slab demolition, dry recycling and wet recycling, respectively. The results of this study firmly elucidate the release of UFPs and raise a need for further detailed studies and designing health and safety related exposure guidelines for

  12. DART: A simulation code for charged particle beams

    International Nuclear Information System (INIS)

    White, R.C.; Barr, W.L.; Moir, R.W.

    1989-01-01

    This paper presents a recently modified version of the 2-D code, DART, which can simulate the behavior of a beam of charged particles whose trajectories are determined by electric and magnetic fields. This code was originally used to design laboratory-scale and full-scale beam direct converters. Since then, its utility has been expanded to allow more general applications. The simulation includes space charge, secondary electrons, and the ionization of neutral gas. A beam can contain up to nine superimposed beamlets of different energy and species. The calculation of energy conversion efficiency and the method of specifying the electrode geometry are described. Basic procedures for using the code are given, and sample input and output fields are shown. 7 refs., 18 figs

  13. Electron sub-cycling in particle simulation of plasma

    International Nuclear Information System (INIS)

    Adam, J.C.; Serveniere, A.G.; Langdon, A.B.

    1982-01-01

    A straightforward modification which reduces by half the computational cost of standard particle-in-cell algorithms for simulation of plasmas is described. The saving is obtained by integrating only the electrons through a number of time steps (sub-cycle) in order to resolve their evolution, while integrating the much slower ions only once per cycle, i.e., to match the time step of each species to their characteristic frequencies. A dispersion relation is derived which describes the numerical instabilities expected by sampling frequency arguments. Simulations support the broad features of the analytical results, viz., the maximum growth rate and domain of the instability, and its stabilization by the addition of weak damping. An implicit sub-cycling algorithm is suggested which may provide further saving while avoiding a limitation of implicit algorithms described elsewhere

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

    Science.gov (United States)

    Shupanov, Ruslan; Chertovich, Alexander; Kos, Pavel

    2018-07-15

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

  15. A particle based simulation model for glacier dynamics

    Directory of Open Access Journals (Sweden)

    J. A. Åström

    2013-10-01

    Full Text Available A particle-based computer simulation model was developed for investigating the dynamics of glaciers. In the model, large ice bodies are made of discrete elastic particles which are bound together by massless elastic beams. These beams can break, which induces brittle behaviour. At loads below fracture, beams may also break and reform with small probabilities to incorporate slowly deforming viscous behaviour in the model. This model has the advantage that it can simulate important physical processes such as ice calving and fracturing in a more realistic way than traditional continuum models. For benchmarking purposes the deformation of an ice block on a slip-free surface was compared to that of a similar block simulated with a Finite Element full-Stokes continuum model. Two simulations were performed: (1 calving of an ice block partially supported in water, similar to a grounded marine glacier terminus, and (2 fracturing of an ice block on an inclined plane of varying basal friction, which could represent transition to fast flow or surging. Despite several approximations, including restriction to two-dimensions and simplified water-ice interaction, the model was able to reproduce the size distributions of the debris observed in calving, which may be approximated by universal scaling laws. On a moderate slope, a large ice block was stable and quiescent as long as there was enough of friction against the substrate. For a critical length of frictional contact, global sliding began, and the model block disintegrated in a manner suggestive of a surging glacier. In this case the fragment size distribution produced was typical of a grinding process.

  16. 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

  17. Reducing loss in lateral charged-particle equilibrium due to air cavities present in x-ray irradiated media by using longitudinal magnetic fields

    International Nuclear Information System (INIS)

    Naqvi, Shahid A.; Li, X. Allen; Ramahi, Shada W.; Chu, James C.; Ye, Sung-Joon

    2001-01-01

    The underdosing of lesions distal to air cavities, such as those found in upper respiratory passages, occurs due to the loss in lateral charged-particle equilibrium (CPE). The degree of underdosing worsens for smaller field sizes, resulting in more frequent recurrence of the cancer treated. Higher photon energies further aggravate the outcome by producing longer second build-up regions beyond the cavity. Besides underdosing, the larger lateral spread of secondary electron fluence in the air cavity produces diffuse dose distributions at the tissue-air interface for shaped or intensity modulated fields. These disequilibrium effects create undesirable deviations from the intended treatment. The clinical concern is further intensified by the failure of traditional treatment planning systems to even account for such defects. In this work, the use of longitudinal magnetic fields on the order of 0.5 T is proposed for alleviating lateral electronic disequilibrium due to the presence of air cavities in the irradiated volume. The magnetic field enforces lateral CPE by restricting the lateral range of electrons in the air cavity. The problem is studied in a simple water-air-water slab geometry using EGS4 Monte Carlo simulations for 6 MV photons. Electronic disequilibrium is evaluated for beams of various sizes, shapes and intensity distributions constructed by linear superposition of the dose distributions for 0.5x0.5 cm 2 beamlets. Comparison is also made with 60 Co irradiation. The results indicate that the lateral confinement of secondary electrons in the air cavity by sub-MRI strength longitudinal fields is effective in reducing deterioration of dose distributions near tissue-air interfaces. This can potentially reduce recurrence rates of cancers such as the larynx carcinoma

  18. Discrete Particle Method for Simulating Hypervelocity Impact Phenomena

    Directory of Open Access Journals (Sweden)

    Erkai Watson

    2017-04-01

    Full Text Available In this paper, we introduce a computational model for the simulation of hypervelocity impact (HVI phenomena which is based on the Discrete Element Method (DEM. Our paper constitutes the first application of DEM to the modeling and simulating of impact events for velocities beyond 5 kms-1. We present here the results of a systematic numerical study on HVI of solids. For modeling the solids, we use discrete spherical particles that interact with each other via potentials. In our numerical investigations we are particularly interested in the dynamics of material fragmentation upon impact. We model a typical HVI experiment configuration where a sphere strikes a thin plate and investigate the properties of the resulting debris cloud. We provide a quantitative computational analysis of the resulting debris cloud caused by impact and a comprehensive parameter study by varying key parameters of our model. We compare our findings from the simulations with recent HVI experiments performed at our institute. Our findings are that the DEM method leads to very stable, energy–conserving simulations of HVI scenarios that map the experimental setup where a sphere strikes a thin plate at hypervelocity speed. Our chosen interaction model works particularly well in the velocity range where the local stresses caused by impact shock waves markedly exceed the ultimate material strength.

  19. Lattice Boltzmann method used to simulate particle motion in a conduit

    Directory of Open Access Journals (Sweden)

    Dolanský Jindřich

    2017-06-01

    Full Text Available A three-dimensional numerical simulation of particle motion in a pipe with a rough bed is presented. The simulation based on the Lattice Boltzmann Method (LBM employs the hybrid diffuse bounce-back approach to model moving boundaries. The bed of the pipe is formed by stationary spherical particles of the same size as the moving particles. Particle movements are induced by gravitational and hydrodynamic forces. To evaluate the hydrodynamic forces, the Momentum Exchange Algorithm is used. The LBM unified computational frame makes it possible to simulate both the particle motion and the fluid flow and to study mutual interactions of the carrier liquid flow and particles and the particle–bed and particle–particle collisions. The trajectories of simulated and experimental particles are compared. The Particle Tracking method is used to track particle motion. The correctness of the applied approach is assessed.

  20. Computer simulation of phenomena in plasma via particles

    International Nuclear Information System (INIS)

    Alves, M.V.; Bittencourt, J.A.

    1988-06-01

    The method of plasma computer simulation via particles has become an efficient tool to investigate the time and spatial evolution of various physical phenomena in plasmas. This method is based on the study of the individual plasma particle motions interacting with one another and with the externally applied fields. Although fairly simple, it allows a non-linear analysis of complex plasma physical phenomena and to obtain diagnostics even for regions of the system where experimental measurements would be difficult to make. In this report, a general view of the electrostatic one-dimensional computer code ES1, originally developed by A. Bruce Langdon, is presented. The main mathematical artifice in this code is the use of a spatial grid in which various plasma particles are represented by ''superparticles'', using a given shape function. The principal characteristics of the model, the approximations made and the mathematical methods used to solve the equations involved, are described. The specification of the input parameters which characterize the system, the initial conditions and the graphic diagnostics which can be utilized, are also described. Results are presented illustrating graphically the behavior of the plasma oscillations, the two-stream instability and the beam-plasma instability. (author) [pt

  1. Exploring Kupffer's Vescicle Through Self Propelled Particle Simulations

    Science.gov (United States)

    Lundy, Kassidy; Dasgupta, Agnik; Amack, Jeff; Manning, M. Lisa

    Early development is an important stage in the formation of functional, relatively healthy organisms. In zebrafish embryos, a transient organ in the tailbud called Kupffer's Vescicle (KV) is responsible for the initial left-right (L-R) asymmetry that results in asymmetric organ and tissue placement in the adult zebrafish. Originating as a collection of symmetrically organized monociliated cells, the KV experiences a shift in cell shapes over time that leaves more cells on the anterior or top side of the KV. This arrangement helps to generate a stronger counter-clockwise fluid flow across the anterior side of the organ, which is required for L-R asymmetry. In seeking to understand the source of the shape changes occurring within the KV, we simulate a Self Propelled Particle (SPP) model that includes parameters for cell polarization and speed. We model the KV as a large particle moving in a straight line with constant velocity to mimic the physical forces of the notochord acting on this organ, and we model the surrounding tailbud cells as smaller, slower active particles with an orientation that changes over time due to rotational noise. Our goal is to calculate the forces exerted on the KV by the surrounding tissue, to see if they are sufficient to explain the shape changes we observe in the KV that lead to L-R asymmetry.

  2. Direct Simulation of Extinction in a Slab of Spherical Particles

    Science.gov (United States)

    Mackowski, D.W.; Mishchenko, Michael I.

    2013-01-01

    The exact multiple sphere superposition method is used to calculate the coherent and incoherent contributions to the ensemble-averaged electric field amplitude and Poynting vector in systems of randomly positioned nonabsorbing spherical particles. The target systems consist of cylindrical volumes, with radius several times larger than length, containing spheres with positional configurations generated by a Monte Carlo sampling method. Spatially dependent values for coherent electric field amplitude, coherent energy flux, and diffuse energy flux, are calculated by averaging of exact local field and flux values over multiple configurations and over spatially independent directions for fixed target geometry, sphere properties, and sphere volume fraction. Our results reveal exponential attenuation of the coherent field and the coherent energy flux inside the particulate layer and thereby further corroborate the general methodology of the microphysical radiative transfer theory. An effective medium model based on plane wave transmission and reflection by a plane layer is used to model the dependence of the coherent electric field on particle packing density. The effective attenuation coefficient of the random medium, computed from the direct simulations, is found to agree closely with effective medium theories and with measurements. In addition, the simulation results reveal the presence of a counter-propagating component to the coherent field, which arises due to the internal reflection of the main coherent field component by the target boundary. The characteristics of the diffuse flux are compared to, and found to be consistent with, a model based on the diffusion approximation of the radiative transfer theory.

  3. A particle finite element method for machining simulations

    Science.gov (United States)

    Sabel, Matthias; Sator, Christian; Müller, Ralf

    2014-07-01

    The particle finite element method (PFEM) appears to be a convenient technique for machining simulations, since the geometry and topology of the problem can undergo severe changes. In this work, a short outline of the PFEM-algorithm is given, which is followed by a detailed description of the involved operations. The -shape method, which is used to track the topology, is explained and tested by a simple example. Also the kinematics and a suitable finite element formulation are introduced. To validate the method simple settings without topological changes are considered and compared to the standard finite element method for large deformations. To examine the performance of the method, when dealing with separating material, a tensile loading is applied to a notched plate. This investigation includes a numerical analysis of the different meshing parameters, and the numerical convergence is studied. With regard to the cutting simulation it is found that only a sufficiently large number of particles (and thus a rather fine finite element discretisation) leads to converged results of process parameters, such as the cutting force.

  4. Short-duration Electron Precipitation Studied by Test Particle Simulation

    Directory of Open Access Journals (Sweden)

    Jaejin Lee

    2015-12-01

    Full Text Available Energy spectra of electron microbursts from 170 keV to 340 keV have been measured by the solid-state detectors aboard the low-altitude (680 km polar-orbiting Korean STSAT-1 (Science and Technology SATellite. These measurements have revealed two important characteristics unique to the microbursts: (1 They are produced by a fast-loss cone-filling process in which the interaction time for pitch-angle scattering is less than 50 ms and (2 The e-folding energy of the perpendicular component is larger than that of the parallel component, and the loss cone is not completely filled by electrons. To understand how wave-particle interactions could generate microbursts, we performed a test particle simulation and investigated how the waves scattered electron pitch angles within the timescale required for microburst precipitation. The application of rising-frequency whistler-mode waves to electrons of different energies moving in a dipole magnetic field showed that chorus magnetic wave fields, rather than electric fields, were the main cause of microburst events, which implied that microbursts could be produced by a quasi-adiabatic process. In addition, the simulation results showed that high-energy electrons could resonate with chorus waves at high magnetic latitudes where the loss cone was larger, which might explain the decreased e-folding energy of precipitated microbursts compared to that of trapped electrons.

  5. 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.

  6. Thermodynamic equilibrium solubility measurements in simulated fluids by 96-well plate method in early drug discovery.

    Science.gov (United States)

    Bharate, Sonali S; Vishwakarma, Ram A

    2015-04-01

    An early prediction of solubility in physiological media (PBS, SGF and SIF) is useful to predict qualitatively bioavailability and absorption of lead candidates. Despite of the availability of multiple solubility estimation methods, none of the reported method involves simplified fixed protocol for diverse set of compounds. Therefore, a simple and medium-throughput solubility estimation protocol is highly desirable during lead optimization stage. The present work introduces a rapid method for assessment of thermodynamic equilibrium solubility of compounds in aqueous media using 96-well microplate. The developed protocol is straightforward to set up and takes advantage of the sensitivity of UV spectroscopy. The compound, in stock solution in methanol, is introduced in microgram quantities into microplate wells followed by drying at an ambient temperature. Microplates were shaken upon addition of test media and the supernatant was analyzed by UV method. A plot of absorbance versus concentration of a sample provides saturation point, which is thermodynamic equilibrium solubility of a sample. The established protocol was validated using a large panel of commercially available drugs and with conventional miniaturized shake flask method (r(2)>0.84). Additionally, the statistically significant QSPR models were established using experimental solubility values of 52 compounds. Copyright © 2015 Elsevier Ltd. All rights reserved.

  7. Particle-in-cell simulations of electron transport from plasma turbulence: recent progress in gyrokinetic particle simulations of turbulent plasmas

    International Nuclear Information System (INIS)

    Lin, Z; Rewoldt, G; Ethier, S; Hahm, T S; Lee, W W; Lewandowski, J L V; Nishimura, Y; Wang, W X

    2005-01-01

    Recent progress in gyrokinetic particle-in-cell simulations of turbulent plasmas using the gyrokinetic toroidal code (GTC) is surveyed. In particular, recent results for electron temperature gradient (ETG) modes and their resulting transport are presented. Also, turbulence spreading, and the effects of the parallel nonlinearity, are described. The GTC code has also been generalized for non-circular plasma cross-section, and initial results are presented. In addition, two distinct methods of generalizing the GTC code to be electromagnetic are described, along with preliminary results. Finally, a related code, GTC-Neo, for calculating neoclassical fluxes, electric fields, and velocities, are described

  8. The Potsdam Parallel Ice Sheet Model (PISM-PIK – Part 2: Dynamic equilibrium simulation of the Antarctic ice sheet

    Directory of Open Access Journals (Sweden)

    M. A. Martin

    2011-09-01

    Full Text Available We present a dynamic equilibrium simulation of the ice sheet-shelf system on Antarctica with the Potsdam Parallel Ice Sheet Model (PISM-PIK. The simulation is initialized with present-day conditions for bed topography and ice thickness and then run to steady state with constant present-day surface mass balance. Surface temperature and sub-shelf basal melt distribution are parameterized. Grounding lines and calving fronts are free to evolve, and their modeled equilibrium state is compared to observational data. A physically-motivated calving law based on horizontal spreading rates allows for realistic calving fronts for various types of shelves. Steady-state dynamics including surface velocity and ice flux are analyzed for whole Antarctica and the Ronne-Filchner and Ross ice shelf areas in particular. The results show that the different flow regimes in sheet and shelves, and the transition zone between them, are captured reasonably well, supporting the approach of superposition of SIA and SSA for the representation of fast motion of grounded ice. This approach also leads to a natural emergence of sliding-dominated flow in stream-like features in this new 3-D marine ice sheet model.

  9. The Potsdam Parallel Ice Sheet Model (PISM-PIK) - Part 2: Dynamic equilibrium simulation of the Antarctic ice sheet

    Science.gov (United States)

    Martin, M. A.; Winkelmann, R.; Haseloff, M.; Albrecht, T.; Bueler, E.; Khroulev, C.; Levermann, A.

    2011-09-01

    We present a dynamic equilibrium simulation of the ice sheet-shelf system on Antarctica with the Potsdam Parallel Ice Sheet Model (PISM-PIK). The simulation is initialized with present-day conditions for bed topography and ice thickness and then run to steady state with constant present-day surface mass balance. Surface temperature and sub-shelf basal melt distribution are parameterized. Grounding lines and calving fronts are free to evolve, and their modeled equilibrium state is compared to observational data. A physically-motivated calving law based on horizontal spreading rates allows for realistic calving fronts for various types of shelves. Steady-state dynamics including surface velocity and ice flux are analyzed for whole Antarctica and the Ronne-Filchner and Ross ice shelf areas in particular. The results show that the different flow regimes in sheet and shelves, and the transition zone between them, are captured reasonably well, supporting the approach of superposition of SIA and SSA for the representation of fast motion of grounded ice. This approach also leads to a natural emergence of sliding-dominated flow in stream-like features in this new 3-D marine ice sheet model.

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

    Science.gov (United States)

    Malekzadeh Moghani, Mahdy; Khomami, Bamin

    2016-01-01

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

  11. 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.

  12. A Computer Simulation Using Spreadsheets for Learning Concept of Steady-State Equilibrium

    Science.gov (United States)

    Sharda, Vandana; Sastri, O. S. K. S.; Bhardwaj, Jyoti; Jha, Arbind K.

    2016-01-01

    In this paper, we present a simple spreadsheet based simulation activity that can be performed by students at the undergraduate level. This simulation is implemented in free open source software (FOSS) LibreOffice Calc, which is available for both Windows and Linux platform. This activity aims at building the probability distribution for the…

  13. 2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

    Science.gov (United States)

    Svizhenko, Alexel; Anantram, M. P.; Govindan, T. R.; Yan, Jerry (Technical Monitor)

    2000-01-01

    The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.

  14. 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.

  15. The non-equilibrium Green's function method for nanoscale device simulation

    CERN Document Server

    Pourfath, Mahdi

    2014-01-01

    For modeling the transport of carriers in nanoscale devices, a Green-function formalism is the most accurate approach. Due to the complexity of the formalism, one should have a deep understanding of the underlying principles and use smart approximations and numerical methods for solving the kinetic equations at a reasonable computational time. In this book the required concepts from quantum and statistical mechanics and numerical methods for calculating Green functions are presented. The Green function is studied in detail for systems both under equilibrium and under nonequilibrium conditions. Because the formalism enables rigorous modeling of different scattering mechanisms in terms of self-energies, but an exact evaluation of self-energies for realistic systems is not possible, their approximation and inclusion in the quantum kinetic equations of the Green functions are elaborated. All the elements of the kinetic equations, which are the device Hamiltonian, contact self-energies, and scattering self-energie...

  16. Comments on "Adaptive resolution simulation in equilibrium and beyond" by H. Wang and A. Agarwal

    Science.gov (United States)

    Klein, R.

    2015-09-01

    Wang and Agarwal (Eur. Phys. J. Special Topics, this issue, 2015, doi: 10.1140/epjst/e2015-02411-2) discuss variants of Adaptive Resolution Molecular Dynamics Simulations (AdResS), and their applications. Here we comment on their report, addressing scaling properties of the method, artificial forcings implemented to ensure constant density across the full simulation despite changing thermodynamic properties of the simulated media, the possible relation between an AdResS system on the one hand and a phase transition phenomenon on the other, and peculiarities of the SPC/E water model.

  17. 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

  18. 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

  19. Equilibrium point control of a monkey arm simulator by a fast learning tree structured artificial neural network.

    Science.gov (United States)

    Dornay, M; Sanger, T D

    1993-01-01

    A planar 17 muscle model of the monkey's arm based on realistic biomechanical measurements was simulated on a Symbolics Lisp Machine. The simulator implements the equilibrium point hypothesis for the control of arm movements. Given initial and final desired positions, it generates a minimum-jerk desired trajectory of the hand and uses the backdriving algorithm to determine an appropriate sequence of motor commands to the muscles (Flash 1987; Mussa-Ivaldi et al. 1991; Dornay 1991b). These motor commands specify a temporal sequence of stable (attractive) equilibrium positions which lead to the desired hand movement. A strong disadvantage of the simulator is that it has no memory of previous computations. Determining the desired trajectory using the minimum-jerk model is instantaneous, but the laborious backdriving algorithm is slow, and can take up to one hour for some trajectories. The complexity of the required computations makes it a poor model for biological motor control. We propose a computationally simpler and more biologically plausible method for control which achieves the benefits of the backdriving algorithm. A fast learning, tree-structured network (Sanger 1991c) was trained to remember the knowledge obtained by the backdriving algorithm. The neural network learned the nonlinear mapping from a 2-dimensional cartesian planar hand position (x,y) to a 17-dimensional motor command space (u1, . . ., u17). Learning 20 training trajectories, each composed of 26 sample points [[x,y], [u1, . . ., u17] took only 20 min on a Sun-4 Sparc workstation. After the learning stage, new, untrained test trajectories as well as the original trajectories of the hand were given to the neural network as input. The network calculated the required motor commands for these movements. The resulting movements were close to the desired ones for both the training and test cases.

  20. The simulation status of particle transport system JPTS

    International Nuclear Information System (INIS)

    Deng, L.

    2015-01-01

    'Full text:' Particle transport system JPTS has been developed by IAPCM. It is based on the three support frustrations (JASMIN, JAUMIN and JCOGIN) and is used to simulate the reactor full core and radiation shielding problems. The system has been realized the high fidelity. In this presentation, analysis of the H-M, BEAVRS, VENUS-III and SG-III models are shown. Analyze HZP conditions of BEAVRS model with Monte Carlo code JMCT, MC21 and OpenMC to assess code accuracy against available data. Assess the feasibility of analysis of a PWR using JMCT. The large scale depletion solver is also shown. Assess the feasibility of analysis of radiation shielding using JSNT. JPTS has been proved with the capability of the full-core pin-by-pin and radiation shielding. (author)

  1. The Particle-in-Cell and Kinetic Simulation Software Center

    Science.gov (United States)

    Mori, W. B.; Decyk, V. K.; Tableman, A.; Fonseca, R. A.; Tsung, F. S.; Hu, Q.; Winjum, B. J.; An, W.; Dalichaouch, T. N.; Davidson, A.; Hildebrand, L.; Joglekar, A.; May, J.; Miller, K.; Touati, M.; Xu, X. L.

    2017-10-01

    The UCLA Particle-in-Cell and Kinetic Simulation Software Center (PICKSC) aims to support an international community of PIC and plasma kinetic software developers, users, and educators; to increase the use of this software for accelerating the rate of scientific discovery; and to be a repository of knowledge and history for PIC. We discuss progress towards making available and documenting illustrative open-source software programs and distinct production programs; developing and comparing different PIC algorithms; coordinating the development of resources for the educational use of kinetic software; and the outcomes of our first sponsored OSIRIS users workshop. We also welcome input and discussion from anyone interested in using or developing kinetic software, in obtaining access to our codes, in collaborating, in sharing their own software, or in commenting on how PICKSC can better serve the DPP community. Supported by NSF under Grant ACI-1339893 and by the UCLA Institute for Digital Research and Education.

  2. Hydration Phase Diagram of Clay Particles from Molecular Simulations.

    Science.gov (United States)

    Honorio, Tulio; Brochard, Laurent; Vandamme, Matthieu

    2017-11-07

    Adsorption plays a fundamental role in the behavior of clays. Because of the confinement between solid clay layers on the nanoscale, adsorbed water is structured in layers, which can occupy a specific volume. The transition between these states is intimately related to key features of clay thermo-hydro-mechanical behavior. In this article, we consider the hydration states of clays as phases and the transition between these states as phase changes. The thermodynamic formulation supporting this idea is presented. Then, the results from grand canonical Monte Carlo simulations of sodium montmorillonite are used to derive hydration phase diagrams. The stability analysis presented here explains the coexistence of different hydration states at clay particle scale and improves our understanding of the irreversibilities of clay thermo-hydro-mechanical behavior. Our results provide insights into the mechanics of the elementary constituents of clays, which is crucial for a better understanding of the macroscopic behavior of clay-rich rocks and soils.

  3. Equilibrium sorptive enrichment on poly(dimethylsiloxane) particles for trace analysis of volatile compounds in gaseous samples

    NARCIS (Netherlands)

    Baltussen, H.A.; David, F.; Sandra, P.J.F.; Janssen, J.G.M.; Cramers, C.A.M.G.

    1999-01-01

    A novel approach for sample enrichment, namely, equilibrium sorptive enrichment (ESE), is presented. A packed bed of sorption (or partitioning) material is used to enrich volatiles from gaseous samples. Normally, air sampling is stopped before breakthrough occurs, but this approach is not very

  4. Particle tracking code of simulating global RF feedback

    International Nuclear Information System (INIS)

    Mestha, L.K.

    1991-09-01

    It is well known in the ''control community'' that a good feedback controller design is deeply rooted in the physics of the system. For example, when accelerating the beam we must keep several parameters under control so that the beam travels within the confined space. Important parameters include the frequency and phase of the rf signal, the dipole field, and the cavity voltage. Because errors in these parameters will progressively mislead the beam from its projected path in the tube, feedback loops are used to correct the behavior. Since the feedback loop feeds energy to the system, it changes the overall behavior of the system and may drive it to instability. Various types of controllers are used to stabilize the feedback loop. Integrating the beam physics with the feedback controllers allows us to carefully analyze the beam behavior. This will not only guarantee optimal performance but will also significantly enhance the ability of the beam control engineer to deal effectively with the interaction of various feedback loops. Motivated by this theme, we developed a simple one-particle tracking code to simulate particle behavior with feedback controllers. In order to achieve our fundamental objective, we can ask some key questions: What are the input and output parameters? How can they be applied to the practical machine? How can one interface the rf system dynamics such as the transfer characteristics of the rf cavities and phasing between the cavities? Answers to these questions can be found by considering a simple case of a single cavity with one particle, tracking it turn-by-turn with appropriate initial conditions, then introducing constraints on crucial parameters. Critical parameters are rf frequency, phase, and amplitude once the dipole field has been given. These are arranged in the tracking code so that we can interface the feedback system controlling them

  5. Aqueous alteration of VHTR fuels particles under simulated geological conditions

    Energy Technology Data Exchange (ETDEWEB)

    Ait Chaou, Abdelouahed, E-mail: aitchaou@subatech.in2p3.fr; Abdelouas, Abdesselam; Karakurt, Gökhan; Grambow, Bernd

    2014-05-01

    Very High Temperature Reactor (VHTR) fuels consist of the bistructural-isotropic (BISO) or tristructural-isotropic (TRISO)-coated particles embedded in a graphite matrix. Management of the spent fuel generated during VHTR operation would most likely be through deep geological disposal. In this framework we investigated the alteration of BISO (with pyrolytic carbon) and TRISO (with SiC) particles under geological conditions simulated by temperatures of 50 and 90 °C and in the presence of synthetic groundwater. Solid state (scanning electron microscopy (SEM), micro-Raman spectroscopy, electron probe microanalyses (EPMA) and X-ray photoelectron spectroscopy (XPS)) and solution analyses (ICP-MS, ionique chromatography (IC)) showed oxidation of both pyrolytic carbon and SiC at 90 °C. Under air this led to the formation of SiO{sub 2} and a clay-like Mg–silicate, while under reducing conditions (H{sub 2}/N{sub 2} atmosphere) SiC and pyrolytic carbon were highly stable after a few months of alteration. At 50 °C, in the presence and absence of air, the alteration of the coatings was minor. In conclusion, due to their high stability in reducing conditions, HTR fuel disposal in reducing deep geological environments may constitute a viable solution for their long-term management.

  6. Non-Maxwellian fast particle effects in gyrokinetic GENE simulations

    Science.gov (United States)

    Di Siena, A.; Görler, T.; Doerk, H.; Bilato, R.; Citrin, J.; Johnson, T.; Schneider, M.; Poli, E.; JET Contributors

    2018-04-01

    Fast ions have recently been found to significantly impact and partially suppress plasma turbulence both in experimental and numerical studies in a number of scenarios. Understanding the underlying physics and identifying the range of their beneficial effect is an essential task for future fusion reactors, where highly energetic ions are generated through fusion reactions and external heating schemes. However, in many of the gyrokinetic codes fast ions are, for simplicity, treated as equivalent-Maxwellian-distributed particle species, although it is well known that to rigorously model highly non-thermalised particles, a non-Maxwellian background distribution function is needed. To study the impact of this assumption, the gyrokinetic code GENE has recently been extended to support arbitrary background distribution functions which might be either analytical, e.g., slowing down and bi-Maxwellian, or obtained from numerical fast ion models. A particular JET plasma with strong fast-ion related turbulence suppression is revised with these new code capabilities both with linear and nonlinear gyrokinetic simulations. It appears that the fast ion stabilization tends to be less strong but still substantial with more realistic distributions, and this improves the quantitative power balance agreement with experiments.

  7. Numerical Simulations of Particle Deposition in Metal Foam Heat Exchangers

    Science.gov (United States)

    Sauret, Emilie; Saha, Suvash C.; Gu, Yuantong

    2013-01-01

    Australia is a high-potential country for geothermal power with reserves currently estimated in the tens of millions of petajoules, enough to power the nation for at least 1000 years at current usage. However, these resources are mainly located in isolated arid regions where water is scarce. Therefore, wet cooling systems for geothermal plants in Australia are the least attractive solution and thus air-cooled heat exchangers are preferred. In order to increase the efficiency of such heat exchangers, metal foams have been used. One issue raised by this solution is the fouling caused by dust deposition. In this case, the heat transfer characteristics of the metal foam heat exchanger can dramatically deteriorate. Exploring the particle deposition property in the metal foam exchanger becomes crucial. This paper is a numerical investigation aimed to address this issue. Two-dimensional (2D) numerical simulations of a standard one-row tube bundle wrapped with metal foam in cross-flow are performed and highlight preferential particle deposition areas.

  8. Effects of periodic boundary conditions on equilibrium properties of computer simulated fluids. II. Application to simple liquids

    International Nuclear Information System (INIS)

    Pratt, L.R.; Haan, S.W.

    1981-01-01

    The theory of the previous paper is used to predict anomalous size effects observed for computer simulated liquid Ar. The theoretical results for the boundary condition induced anisotropy of two-particle correlations are found to be large, and in excellent agreement with the computer experimental data of Mandell for densities near the Ar triple point density. The agreement is less good at higher densities

  9. 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.

  10. 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.

  11. 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.

  12. Deviation from equilibrium conditions in molecular dynamic simulations of homogeneous nucleation.

    Science.gov (United States)

    Halonen, Roope; Zapadinsky, Evgeni; Vehkamäki, Hanna

    2018-04-28

    We present a comparison between Monte Carlo (MC) results for homogeneous vapour-liquid nucleation of Lennard-Jones clusters and previously published values from molecular dynamics (MD) simulations. Both the MC and MD methods sample real cluster configuration distributions. In the MD simulations, the extent of the temperature fluctuation is usually controlled with an artificial thermostat rather than with more realistic carrier gas. In this study, not only a primarily velocity scaling thermostat is considered, but also Nosé-Hoover, Berendsen, and stochastic Langevin thermostat methods are covered. The nucleation rates based on a kinetic scheme and the canonical MC calculation serve as a point of reference since they by definition describe an equilibrated system. The studied temperature range is from T = 0.3 to 0.65 ϵ/k. The kinetic scheme reproduces well the isothermal nucleation rates obtained by Wedekind et al. [J. Chem. Phys. 127, 064501 (2007)] using MD simulations with carrier gas. The nucleation rates obtained by artificially thermostatted MD simulations are consistently lower than the reference nucleation rates based on MC calculations. The discrepancy increases up to several orders of magnitude when the density of the nucleating vapour decreases. At low temperatures, the difference to the MC-based reference nucleation rates in some cases exceeds the maximal nonisothermal effect predicted by classical theory of Feder et al. [Adv. Phys. 15, 111 (1966)].

  13. Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts

    DEFF Research Database (Denmark)

    Boomsma, Wouter; Tian, Pengfei; Frellsen, J.

    2014-01-01

    recently been shown that using such information directly as input in molecular simulations based on the molecular fragment replacement strategy can help the process of protein structure determination. Here, we show how to implement this strategy to determine not only the structures of proteins but also...

  14. Non-equilibrium dynamics in disordered materials: Ab initio molecular dynamics simulations

    International Nuclear Information System (INIS)

    Ohmura, Satoshi; Nagaya, Kiyonobu; Yao, Makoto; Shimojo, Fuyuki

    2015-01-01

    The dynamic properties of liquid B 2 O 3 under pressure and highly-charged bromophenol molecule are studied by using molecular dynamics (MD) simulations based on density functional theory (DFT). Diffusion properties of covalent liquids under high pressure are very interesting in the sense that they show unexpected pressure dependence. It is found from our simulation that the magnitude relation of diffusion coefficients for boron and oxygen in liquid B 2 O 3 shows the anomalous pressure dependence. The simulation clarified the microscopic origin of the anomalous diffusion properties. Our simulation also reveals the dissociation mechanism in the coulomb explosion of the highly-charged bromophenol molecule. When the charge state n is 6, hydrogen atom in the hydroxyl group dissociates at times shorter than 20 fs while all hydrogen atoms dissociate when n is 8. After the hydrogen dissociation, the carbon ring breaks at about 100 fs. There is also a difference on the mechanism of the ring breaking depending on charge states, in which the ring breaks with expanding (n = 6) or shrink (n = 8)

  15. Reaction Ensemble Molecular Dynamics: Direct Simulation of the Dynamic Equilibrium Properties of Chemically Reacting Mixtures

    Czech Academy of Sciences Publication Activity Database

    Brennan, J.K.; Lísal, Martin; Gubbins, K.E.; Rice, B.M.

    2004-01-01

    Roč. 70, č. 6 (2004), 0611031-0611034 ISSN 1063-651X R&D Projects: GA ČR GA203/03/1588 Grant - others:NSF(US) CTS-0211792 Institutional research plan: CEZ:AV0Z4072921 Keywords : reacting systems * simulation * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.352, year: 2004

  16. Simulating Magnetized Laboratory Plasmas with Smoothed Particle Hydrodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Jeffrey N. [Univ. of California, Davis, CA (United States)

    2009-01-01

    The creation of plasmas in the laboratory continues to generate excitement in the physics community. Despite the best efforts of the intrepid plasma diagnostics community, the dynamics of these plasmas remains a difficult challenge to both the theorist and the experimentalist. This dissertation describes the simulation of strongly magnetized laboratory plasmas with Smoothed Particle Hydrodynamics (SPH), a method born of astrophysics but gaining broad support in the engineering community. We describe the mathematical formulation that best characterizes a strongly magnetized plasma under our circumstances of interest, and we review the SPH method and its application to astrophysical plasmas based on research by Phillips [1], Buerve [2], and Price and Monaghan [3]. Some modifications and extensions to this method are necessary to simulate terrestrial plasmas, such as a treatment of magnetic diffusion based on work by Brookshaw [4] and by Atluri [5]; we describe these changes as we turn our attention toward laboratory experiments. Test problems that verify the method are provided throughout the discussion. Finally, we apply our method to the compression of a magnetized plasma performed by the Compact Toroid Injection eXperiment (CTIX) [6] and show that the experimental results support our computed predictions.

  17. Particle simulation of grid system for krypton ion thrusters

    Directory of Open Access Journals (Sweden)

    Maolin CHEN

    2018-04-01

    Full Text Available The transport processes of plasmas in grid systems of krypton (Kr ion thrusters at different acceleration voltages were simulated with a 3D-PIC model, and the result was compared with xenon (Xe ion thrusters. The variation of the screen grid transparency, the accelerator grid current ratio and the divergence loss were explored. It is found that the screen grid transparency increases with the acceleration voltage and decreases with the beam current, while the accelerator grid current ratio and divergence loss decrease first and then increase with the beam current. This result is the same with Xe ion thrusters. Simulation results also show that Kr ion thrusters have more advantages than Xe ion thrusters, such as higher screen grid transparency, smaller accelerator grid current ratio, larger cut-off current threshold, and better divergence loss characteristic. These advantages mean that Kr ion thrusters have the ability of operating in a wide range of current. Through comprehensive analyses, it can be concluded that using Kr as propellant is very suitable for a multi-mode ion thruster design. Keywords: Grid system, Ion thrusters, Krypton, Particle in cell method, Plasma

  18. 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.

  19. Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method.

    Science.gov (United States)

    Zhang, Yong; Otani, Akihito; Maginn, Edward J

    2015-08-11

    Equilibrium molecular dynamics is often used in conjunction with a Green-Kubo integral of the pressure tensor autocorrelation function to compute the shear viscosity of fluids. This approach is computationally expensive and is subject to a large amount of variability because the plateau region of the Green-Kubo integral is difficult to identify unambiguously. Here, we propose a time decomposition approach for computing the shear viscosity using the Green-Kubo formalism. Instead of one long trajectory, multiple independent trajectories are run and the Green-Kubo relation is applied to each trajectory. The averaged running integral as a function of time is fit to a double-exponential function with a weighting function derived from the standard deviation of the running integrals. Such a weighting function minimizes the uncertainty of the estimated shear viscosity and provides an objective means of estimating the viscosity. While the formal Green-Kubo integral requires an integration to infinite time, we suggest an integration cutoff time tcut, which can be determined by the relative values of the running integral and the corresponding standard deviation. This approach for computing the shear viscosity can be easily automated and used in computational screening studies where human judgment and intervention in the data analysis are impractical. The method has been applied to the calculation of the shear viscosity of a relatively low-viscosity liquid, ethanol, and relatively high-viscosity ionic liquid, 1-n-butyl-3-methylimidazolium bis(trifluoromethane-sulfonyl)imide ([BMIM][Tf2N]), over a range of temperatures. These test cases show that the method is robust and yields reproducible and reliable shear viscosity values.

  20. Effect of Non-Equilibrium Surface Thermochemistry in Simulation of Carbon Based Ablators

    Science.gov (United States)

    Chen, Yih-Kanq; Gokcen, Tahir

    2012-01-01

    This study demonstrates that coupling of a material thermal response code and a flow solver using non-equilibrium gas/surface interaction model provides time-accurate solutions for the multidimensional ablation of carbon based charring ablators. The material thermal response code used in this study is the Two-dimensional Implicit Thermal-response and AblatioN Program (TITAN), which predicts charring material thermal response and shape change on hypersonic space vehicles. Its governing equations include total energy balance, pyrolysis gas mass conservation, and a three-component decomposition model. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation (DPLR) method. Loose coupling between the material response and flow codes is performed by solving the surface mass balance in DPLR and the surface energy balance in TITAN. Thus, the material surface recession is predicted by finite-rate gas/surface interaction boundary conditions implemented in DPLR, and the surface temperature and pyrolysis gas injection rate are computed in TITAN. Two sets of nonequilibrium gas/surface interaction chemistry between air and the carbon surface developed by Park and Zhluktov, respectively, are studied. Coupled fluid-material response analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities are considered. The ablating material used in these arc-jet tests was Phenolic Impregnated Carbon Ablator (PICA). Computational predictions of in-depth material thermal response and surface recession are compared with the experimental measurements for stagnation cold wall heat flux ranging from 107 to 1100 Watts per square centimeter.

  1. Thermodynamic Simulation of Equilibrium Composition of Reaction Products at Dehydration of a Technological Channel in a Uranium-Graphite Reactor

    Science.gov (United States)

    Pavliuk, A. O.; Zagumennov, V. S.; Kotlyarevskiy, S. G.; Bespala, E. V.

    2018-01-01

    The problems of accumulation of nuclear fuel spills in the graphite stack in the course of operation of uranium-graphite nuclear reactors are considered. The results of thermodynamic analysis of the processes in the graphite stack at dehydration of a technological channel, fuel element shell unsealing and migration of fission products, and activation of stable nuclides in structural elements of the reactor and actinides inside the graphite moderator are given. The main chemical reactions and compounds that are produced in these modes in the reactor channel during its operation and that may be hazardous after its shutdown and decommissioning are presented. Thermodynamic simulation of the equilibrium composition is performed using the specialized code TERRA. The results of thermodynamic simulation of the equilibrium composition in different cases of technological channel dehydration in the course of the reactor operation show that, if the temperature inside the active core of the nuclear reactor increases to the melting temperature of the fuel element, oxides and carbides of nuclear fuel are produced. The mathematical model of the nonstationary heat transfer in a graphite stack of a uranium-graphite reactor in the case of the technological channel dehydration is presented. The results of calculated temperature evolution at the center of the fuel element, the replaceable graphite element, the air gap, and in the surface layer of the block graphite are given. The numerical results show that, in the case of dehydration of the technological channel in the uranium-graphite reactor with metallic uranium, the main reaction product is uranium dioxide UO2 in the condensed phase. Low probability of production of pyrophoric uranium compounds (UH3) in the graphite stack is proven, which allows one to disassemble the graphite stack without the risk of spontaneous graphite ignition in the course of decommissioning of the uranium-graphite nuclear reactor.

  2. Particle Tracking and Deposition from CFD Simulations using a Viscoelastic Particle Model

    NARCIS (Netherlands)

    Losurdo, M.

    2009-01-01

    In the present dissertation the mathematical modelling of particle deposition is studied and the solution algorithms for particle tracking, deposition and deposit growth are developed. Particle deposition is modelled according to mechanical impact and contact mechanics taking into account the

  3. Viscosity of dilute suspensions of rodlike particles: A numerical simulation method

    Science.gov (United States)

    Yamamoto, Satoru; Matsuoka, Takaaki

    1994-02-01

    The recently developed simulation method, named as the particle simulation method (PSM), is extended to predict the viscosity of dilute suspensions of rodlike particles. In this method a rodlike particle is modeled by bonded spheres. Each bond has three types of springs for stretching, bending, and twisting deformation. The rod model can therefore deform by changing the bond distance, bond angle, and torsion angle between paired spheres. The rod model can represent a variety of rigidity by modifying the bond parameters related to Young's modulus and the shear modulus of the real particle. The time evolution of each constituent sphere of the rod model is followed by molecular-dynamics-type approach. The intrinsic viscosity of a suspension of rodlike particles is derived from calculating an increased energy dissipation for each sphere of the rod model in a viscous fluid. With and without deformation of the particle, the motion of the rodlike particle was numerically simulated in a three-dimensional simple shear flow at a low particle Reynolds number and without Brownian motion of particles. The intrinsic viscosity of the suspension of rodlike particles was investigated on orientation angle, rotation orbit, deformation, and aspect ratio of the particle. For the rigid rodlike particle, the simulated rotation orbit compared extremely well with theoretical one which was obtained for a rigid ellipsoidal particle by use of Jeffery's equation. The simulated dependence of the intrinsic viscosity on various factors was also identical with that of theories for suspensions of rigid rodlike particles. For the flexible rodlike particle, the rotation orbit could be obtained by the particle simulation method and it was also cleared that the intrinsic viscosity decreased as occurring of recoverable deformation of the rodlike particle induced by flow.

  4. Smoothed particle hydrodynamic simulations of expanding HII regions

    Science.gov (United States)

    Bisbas, Thomas G.

    2009-09-01

    This thesis deals with numerical simulations of expanding ionized regions, known as HII regions. We implement a new three dimensional algorithm in Smoothed Particle Hydrodynamics for including the dynamical effects of the interaction between ionizing radiation and the interstellar medium. This interaction plays a crucial role in star formation at all epochs. We study the influence of ionizing radiation in spherically symmetric clouds. In particular, we study the spherically symmetric expansion of an HII region inside a uniform-density, non-self-gravitating cloud. We examine the ability of our algorithm to reproduce the known theoretical solution and we find that the agreement is very good. We also study the spherically symmetric expansion inside a uniform-density, self-gravitating cloud. We propose a new differential equation of motion for the expanding shell that includes the effects of gravity. Comparing its numerical solution with the simulations, we find that the equation predicts the position of the shell accurately. We also study the expansion of an off-centre HII region inside a uniform-density, non- self-gravitating cloud. This results in an evolution known as the rocket effect, where the ionizing radiation pushes and accelerates the cloud away from the exciting star leading to its dispersal. During this evolution, cometary knots appear as a result of Rayleigh-Taylor and Vishniac instabilities. The knots are composed of a dense head with a conic tail behind them, a structure that points towards the ionizing source. Our simulations show that these knots are very reminiscent of the observed structures in planetary nebula, such as in the Helix nebula. The last part of this thesis is dedicated to the study of cores ionized by an exciting source which is placed outside and far away from them. The evolution of these cores is known as radiation driven compression (or implosion). We perform simulations and compare our findings with results of other workers and we

  5. Elastic Property Simulation of Nano-particle Reinforced Composites

    Directory of Open Access Journals (Sweden)

    He Jiawei

    2016-01-01

    Full Text Available A series of numerical micro-mechanical models for two kinds of particle (cylindrical and discal particle reinforced composites are developed to investigate the effect of microstructural parameters on the elastic properties of composites. The effects of both the degree of particle clustering and particle’s shape on the elastic mechanical properties of composites are investigated. In addition, single particle unit cell approximation is good enough for the analysis of the effect of averaged parameters when only linear elastic response is considered without considering the particle clustering in particle-reinforced composites.

  6. Low-noise Collision Operators for Particle-in-cell Simulations

    International Nuclear Information System (INIS)

    Lewandowski, J.L.V.

    2005-01-01

    A new method to implement low-noise collision operators in particle-in-cell simulations is presented. The method is based on the fact that relevant collision operators can be included naturally in the Lagrangian formulation that exemplifies the particle-in-cell simulation method. Numerical simulations show that the momentum and energy conservation properties of the simulated plasma associated with the low-noise collision operator are improved as compared with standard collision algorithms based on random numbers

  7. Particle Number Dependence of the N-body Simulations of Moon Formation

    Science.gov (United States)

    Sasaki, Takanori; Hosono, Natsuki

    2018-04-01

    The formation of the Moon from the circumterrestrial disk has been investigated by using N-body simulations with the number N of particles limited from 104 to 105. We develop an N-body simulation code on multiple Pezy-SC processors and deploy Framework for Developing Particle Simulators to deal with large number of particles. We execute several high- and extra-high-resolution N-body simulations of lunar accretion from a circumterrestrial disk of debris generated by a giant impact on Earth. The number of particles is up to 107, in which 1 particle corresponds to a 10 km sized satellitesimal. We find that the spiral structures inside the Roche limit radius differ between low-resolution simulations (N ≤ 105) and high-resolution simulations (N ≥ 106). According to this difference, angular momentum fluxes, which determine the accretion timescale of the Moon also depend on the numerical resolution.

  8. Particle-in-cell simulations of the lasertron

    International Nuclear Information System (INIS)

    Jones, M.E.; Peter, W.K.

    1985-01-01

    The lasertron is a device (either rf or dc) for producing intense, very short, pulsed electron beams (tens of picoseconds). In the dc lasertron, a laser is pulsed repetitively onto a photoemissive cathode. In general, the current is not space-charge limited and follows the laser intensity. The electron pulse is then accelerated out of the device by a constant voltage. By using the laser the need for a subharmonic buncher is eliminated. In the rf lasertron, the diode becomes an rf cavity. This improves the breakdown characteristics of the device, allowing higher voltages to be applied and hence higher currents to be obtained. The calculations are aimed at producing a 10 nC electron beam with an emittance of less than 40π mm-mrad for use in free-electron laser experiments at Los Alamos. Other applications of the lasertron include efficient microwave or rf generation. A class of electrode shapes has been obtained which in the absence of space charge produces no emittance growth. These shapes have been studied with the particle-in-cell simulation model ISIS, and the electrodes which produce minimum emittance including the effect of space charge have been determined. Unique emittance problems associated with the time dependence of the beam pulse are studied and conditions for reducing these effects are discussed. 5 refs., 5 figs

  9. Numerical simulation of particle-laden turbulent channel flow

    NARCIS (Netherlands)

    Li, Y.; McLaughlin, J.B.; Kontomaris, K.; Portela, L.

    2001-01-01

    This paper presents results for the behavior of particle-laden gases in a small Reynolds number vertical channel down flow. Results will be presented for the effects of particle feedback on the gas-phase turbulence and for the concentration profile of the particles. The effects of density ratio,

  10. Dynamics of fibres in a turbulent flow field - A particle-level simulation technique

    International Nuclear Information System (INIS)

    Sasic, Srdjan; Almstedt, Alf-Erik

    2010-01-01

    A particle-level simulation technique has been developed for modelling the flow of fibres in a turbulent flow field. A single fibre is conceived here as a chain of segments, thus enabling the model fibre to have all the degrees of freedom (translation, rotation, bending and twisting) needed to realistically reproduce the dynamics of real fibres. Equations of motion are solved for each segment, accounting for the interaction forces with the fluid, the contact forces with other fibres and the forces that maintain integrity of the fibre. The motion of the fluid is resolved as a combination of 3D mean flow velocities obtained from a CFD code and fluctuating turbulent velocities derived from the Langevin equation. A case of homogeneous turbulence is treated in this paper. The results obtained show that fibre flocs in air-fibre flows can be created even when attractive forces are not present. In such a case, contacts between fibres, properties of an individual fibre (such as flexibility and equilibrium shapes) and properties of the flow of the carrying fluid are shown to govern the physics behind formation and breaking up of fibre flocs. Highly irregular fibre shapes and stiff fibres lead to strong flocculation. The modelling framework applied in this work aims at making possible a numerical model applicable for designing processes involving transport of fibres by air at industrial scale.

  11. 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

  12. On the equilibrium contact angle of sessile liquid drops from molecular dynamics simulations.

    Science.gov (United States)

    Ravipati, Srikanth; Aymard, Benjamin; Kalliadasis, Serafim; Galindo, Amparo

    2018-04-28

    We present a new methodology to estimate the contact angles of sessile drops from molecular simulations by using the Gaussian convolution method of Willard and Chandler [J. Phys. Chem. B 114, 1954-1958 (2010)] to calculate the coarse-grained density from atomic coordinates. The iso-density contour with average coarse-grained density value equal to half of the bulk liquid density is identified as the average liquid-vapor (LV) interface. Angles between the unit normal vectors to the average LV interface and unit normal vector to the solid surface, as a function of the distance normal to the solid surface, are calculated. The cosines of these angles are extrapolated to the three-phase contact line to estimate the sessile drop contact angle. The proposed methodology, which is relatively easy to implement, is systematically applied to three systems: (i) a Lennard-Jones (LJ) drop on a featureless LJ 9-3 surface; (ii) an SPC/E water drop on a featureless LJ 9-3 surface; and (iii) an SPC/E water drop on a graphite surface. The sessile drop contact angles estimated with our methodology for the first two systems are shown to be in good agreement with the angles predicted from Young's equation. The interfacial tensions required for this equation are computed by employing the test-area perturbation method for the corresponding planar interfaces. Our findings suggest that the widely adopted spherical-cap approximation should be used with caution, as it could take a long time for a sessile drop to relax to a spherical shape, of the order of 100 ns, especially for water molecules initiated in a lattice configuration on a solid surface. But even though a water drop can take a long time to reach the spherical shape, we find that the contact angle is well established much faster and the drop evolves toward the spherical shape following a constant-contact-angle relaxation dynamics. Making use of this observation, our methodology allows a good estimation of the sessile drop contact

  13. Collision frequency of Lennard-Jones fluids at high densities by equilibrium molecular dynamics simulation

    International Nuclear Information System (INIS)

    Adebayo, G.A.; Anusionwu, B.C.; Njah, A.N.; Adeniran, O.J.; Mathew, B.; Sunmonu, R.S.

    2009-01-01

    Arising from the inability of theoretical calculations to give accurate descriptions of (shear) viscosity in rare gases at high densities, we investigated the likely cause of discrepancy between theory and experiments. Molecular Dynamics simulations were performed to calculate transport coefficients and collision frequency of rare gases at high densities and different temperatures using a Lennard-Jones modelled pair potential. The results, when compared with experiments show an underestimation of the viscosity calculated through the Green-Kubo formalism, but in agreement with some other calculations performed by other groups. In the present work the origin of the underestimation is considered. Analyses of the transport coefficients show a very high collision frequency which suggests an atom may spend much less time in the neighbourhood of the fields of force of another atom and that the distribution in the systems studied adjusts itself to a nearly Maxwellian type which resulted in a locally and temporarily slowly varying temperature. We show that the time spent in the fields of force is so small compared with relaxation time thereby leading to a possible reduction in local velocity auto-correlation between atoms. (author)

  14. Electromagnetic scattering and emission by a fixed multi-particle object in local thermal equilibrium: General formalism.

    Science.gov (United States)

    Mishchenko, Michael I

    2017-10-01

    The majority of previous studies of the interaction of individual particles and multi-particle groups with electromagnetic field have focused on either elastic scattering in the presence of an external field or self-emission of electromagnetic radiation. In this paper we apply semi-classical fluctuational electrodynamics to address the ubiquitous scenario wherein a fixed particle or a fixed multi-particle group is exposed to an external quasi-polychromatic electromagnetic field as well as thermally emits its own electromagnetic radiation. We summarize the main relevant axioms of fluctuational electrodynamics, formulate in maximally rigorous mathematical terms the general scattering-emission problem for a fixed object, and derive such fundamental corollaries as the scattering-emission volume integral equation, the Lippmann-Schwinger equation for the dyadic transition operator, the multi-particle scattering-emission equations, and the far-field limit. We show that in the framework of fluctuational electrodynamics, the computation of the self-emitted component of the total field is completely separated from that of the elastically scattered field. The same is true of the computation of the emitted and elastically scattered components of quadratic/bilinear forms in the total electromagnetic field. These results pave the way to the practical computation of relevant optical observables.

  15. 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.

  16. 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...

  17. Particle imaging velocimetry experiments and lattice-Boltzmann simulations on a single sphere settling under gravity

    NARCIS (Netherlands)

    Ten Cate, A.; Nieuwstad, C.H.; Derksen, J.J.; Van den Akker, H.E.A.

    2002-01-01

    A comparison is made between experiments and simulations on a single sphere settling in silicon oil in a box. Cross-correlation particle imaging velocimetry measurements were carried out at particle Reynolds numbers ranging from 1.5 to 31.9. The particle Stokes number varied from 0.2 to 4 and at

  18. 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

  19. Numerical simulations on a high-temperature particle moving in coolant

    International Nuclear Information System (INIS)

    Li Xiaoyan; Shang Zhi; Xu Jijun

    2006-01-01

    This study considers the coupling effect between film boiling heat transfer and evaporation drag around a hot-particle in cold liquid. Taking momentum and energy equations of the vapor film into account, a transient single particle model under FCI conditions has been established. The numerical simulations on a high-temperature particle moving in coolant have been performed using Gear algorithm. Adaptive dynamic boundary method is adopted during simulating to matching the dynamic boundary that is caused by vapor film changing. Based on the method presented above, the transient process of high-temperature particles moving in coolant can be simulated. The experimental results prove the validity of the HPMC model. (authors)

  20. 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...

  1. Center for Gyrokinetic/MHD Hybrid Simulation of Energetic Particle Physics in Toroidal Plasmas (CSEPP). Final report

    International Nuclear Information System (INIS)

    Chen, Yang

    2012-01-01

    At Colorado University-Boulder the primary task is to extend our gyrokinetic Particle-in-Cell simulation of tokamak micro-turbulence and transport to the area of energetic particle physics. We have implemented a gyrokinetic ion/massless fluid electron hybrid model in the global δf-PIC code GEM, and benchmarked the code with analytic results on the thermal ion radiative damping rate of Toroidal Alfven Eigenmodes (TAE) and with mode frequency and spatial structure from eigenmode analysis. We also performed nonlinear simulations of both a single-n mode (n is the toroidal mode number) and multiple-n modes, and in the case of single-n, benchmarked the code on the saturation amplitude vs. particle collision rate with analytical theory. Most simulations use the f method for both ions species, but we have explored the full-f method for energetic particles in cases where the burst amplitude of the excited instabilities is large as to cause significant re-distribution or loss of the energetic particles. We used the hybrid model to study the stability of high-n TAEs in ITER. Our simulations show that the most unstable modes in ITER lie in the rage of 10 α (0) = 0.7% for the fully shaped ITER equilibrium. We also carried nonlinear simulations of the most unstable n = 15 mode and found that the saturation amplitude for the nominal ITER discharge is too low to cause large redistribution or loss of alpha particles. To include kinetic electron effects in the hybrid model we have studied a kinetic electron closure scheme for the fluid electron model. The most important element of the closure scheme is a complete Ohm's law for the parallel electric field E || , derived by combining the quasi-neutrality condition, the Ampere's equation and the v || moment of the gyrokinetic equations. A discretization method for the closure scheme is studied in detail for a three-dimensional shear-less slab plasma. It is found that for long-wavelength shear Alfven waves the kinetic closure scheme

  2. A Proposal of New Spherical Particle Modeling Method Based on Stochastic Sampling of Particle Locations in Monte Carlo Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Song Hyun; Kim, Do Hyun; Kim, Jong Kyung [Hanyang Univ., Seoul (Korea, Republic of); Noh, Jea Man [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2013-10-15

    To the high computational efficiency and user convenience, the implicit method had received attention; however, it is noted that the implicit method in the previous studies has low accuracy at high packing fraction. In this study, a new implicit method, which can be used at any packing fraction with high accuracy, is proposed. In this study, the implicit modeling method in the spherical particle distributed medium for using the MC simulation is proposed. A new concept in the spherical particle sampling was developed to solve the problems in the previous implicit methods. The sampling method was verified by simulating the sampling method in the infinite and finite medium. The results show that the particle implicit modeling with the proposed method was accurately performed in all packing fraction boundaries. It is expected that the proposed method can be efficiently utilized for the spherical particle distributed mediums, which are the fusion reactor blanket, VHTR reactors, and shielding analysis.

  3. Fine-particle pH for Beijing winter haze as inferred from different thermodynamic equilibrium models

    Directory of Open Access Journals (Sweden)

    S. Song

    2018-05-01

    Full Text Available pH is an important property of aerosol particles but is difficult to measure directly. Several studies have estimated the pH values for fine particles in northern China winter haze using thermodynamic models (i.e., E-AIM and ISORROPIA and ambient measurements. The reported pH values differ widely, ranging from close to 0 (highly acidic to as high as 7 (neutral. In order to understand the reason for this discrepancy, we calculated pH values using these models with different assumptions with regard to model inputs and particle phase states. We find that the large discrepancy is due primarily to differences in the model assumptions adopted in previous studies. Calculations using only aerosol-phase composition as inputs (i.e., reverse mode are sensitive to the measurement errors of ionic species, and inferred pH values exhibit a bimodal distribution, with peaks between −2 and 2 and between 7 and 10, depending on whether anions or cations are in excess. Calculations using total (gas plus aerosol phase measurements as inputs (i.e., forward mode are affected much less by these measurement errors. In future studies, the reverse mode should be avoided whereas the forward mode should be used. Forward-mode calculations in this and previous studies collectively indicate a moderately acidic condition (pH from about 4 to about 5 for fine particles in northern China winter haze, indicating further that ammonia plays an important role in determining this property. The assumed particle phase state, either stable (solid plus liquid or metastable (only liquid, does not significantly impact pH predictions. The unrealistic pH values of about 7 in a few previous studies (using the standard ISORROPIA model and stable state assumption resulted from coding errors in the model, which have been identified and fixed in this study.

  4. 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

  5. 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.

  6. Kinetic-Monte-Carlo-Based Parallel Evolution Simulation Algorithm of Dust Particles

    Directory of Open Access Journals (Sweden)

    Xiaomei Hu

    2014-01-01

    Full Text Available The evolution simulation of dust particles provides an important way to analyze the impact of dust on the environment. KMC-based parallel algorithm is proposed to simulate the evolution of dust particles. In the parallel evolution simulation algorithm of dust particles, data distribution way and communication optimizing strategy are raised to balance the load of every process and reduce the communication expense among processes. The experimental results show that the simulation of diffusion, sediment, and resuspension of dust particles in virtual campus is realized and the simulation time is shortened by parallel algorithm, which makes up for the shortage of serial computing and makes the simulation of large-scale virtual environment possible.

  7. A Generalized Weight-Based Particle-In-Cell Simulation Scheme

    International Nuclear Information System (INIS)

    Lee, W.W.; Jenkins, T.G.; Ethier, S.

    2010-01-01

    A generalized weight-based particle simulation scheme suitable for simulating magnetized plasmas, where the zeroth-order inhomogeneity is important, is presented. The scheme is an extension of the perturbative simulation schemes developed earlier for particle-in-cell (PIC) simulations. The new scheme is designed to simulate both the perturbed distribution ((delta)f) and the full distribution (full-F) within the same code. The development is based on the concept of multiscale expansion, which separates the scale lengths of the background inhomogeneity from those associated with the perturbed distributions. The potential advantage for such an arrangement is to minimize the particle noise by using (delta)f in the linear stage stage of the simulation, while retaining the flexibility of a full-F capability in the fully nonlinear stage of the development when signals associated with plasma turbulence are at a much higher level than those from the intrinsic particle noise.

  8. Simulation analysis and ternary diagram of municipal solid waste pyrolysis and gasification based on the equilibrium model.

    Science.gov (United States)

    Deng, Na; Zhang, Awen; Zhang, Qiang; He, Guansong; Cui, Wenqian; Chen, Guanyi; Song, Chengcai

    2017-07-01

    A self-sustained municipal solid waste (MSW) pyrolysis-gasification process with self-produced syngas as heat source was proposed and an equilibrium model was established to predict the syngas reuse rate considering variable MSW components. Simulation results indicated that for constant moisture (ash) content, with the increase of ash (moisture) content, syngas reuse rate gradually increased, and reached the maximum 100% when ash (moisture) content was 73.9% (60.4%). Novel ternary diagrams with moisture, ash and combustible as axes were proposed to predict the adaptability of the self-sustained process and syngas reuse rate for waste. For wastes of given components, its position in the ternary diagram can be determined and the syngas reuse rate can be obtained, which will provide guidance for system design. Assuming that the MSW was composed of 100% combustible content, ternary diagram shows that there was a minimum limiting value of 43.8% for the syngas reuse rate in the process. Copyright © 2017. Published by Elsevier Ltd.

  9. Numerical simulations of plasma equilibrium in a one-dimensional current sheet with a nonzero normal magnetic field component

    International Nuclear Information System (INIS)

    Mingalev, O. V.; Mingalev, I. V.; Malova, Kh. V.; Zelenyi, L. M.

    2007-01-01

    The force balance in a thin collisionless current sheet in the Earth's magnetotail with a given constant magnetic field component B z across the sheet is numerically studied for the first time in a self-consistent formulation of the problem. The current sheet is produced by oppositely directed plasma flows propagating from the periphery of the sheet toward the neutral plane. A substantially improved version of a macroparticle numerical model is used that makes it possible to simulate on the order of 10 7 macroparticles even with a personal computer and to calculate equilibrium configurations with a sufficiently low discrete noise level in the first-and second-order moments of the distribution function, which determine the stress tensor elements. Quasisteady configurations were calculated numerically for several sets of plasma parameters in some parts of the magnetotail. The force balance in the sheet was checked by calculating the longitudinal and transverse pressures as well as the elements of the full stress tensor. The stress tensor in the current sheet is found to be nondiagonal and to differ appreciably from the gyrotropic stress tensor in the Chew-Goldberger-Low model, although the Chew-Goldberger-Low theory and numerical calculations yield close results for large distances from the region of reversed magnetic field

  10. Equilibrium Molecular Dynamics (MD Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials

    Directory of Open Access Journals (Sweden)

    Asir Intisar Khan

    2015-12-01

    Full Text Available The thermal conductivity of graphene nanoribbons (GNRs has been investigated using equilibrium molecular dynamics (EMD simulation based on Green-Kubo (GK method to compare two interatomic potentials namely optimized Tersoff and 2nd generation Reactive Empirical Bond Order (REBO. Our comparative study includes the estimation of thermal conductivity as a function of temperature, length and width of GNR for both the potentials. The thermal conductivity of graphene nanoribbon decreases with the increase of temperature. Quantum correction has been introduced for thermal conductivity as a function of temperature to include quantum effect below Debye temperature. Our results show that for temperatures up to Debye temperature, thermal conductivity increases, attains its peak and then falls off monotonically. Thermal conductivity is found to decrease with the increasing length for optimized Tersoff potential. However, thermal conductivity has been reported to increase with length using 2nd generation REBO potential for the GNRs of same size. Thermal conductivity, for the specified range of width, demonstrates an increasing trend with the increase of width for both the concerned potentials. In comparison with 2nd generation REBO potential, optimized Tersoff potential demonstrates a better modeling of thermal conductivity as well as provides a more appropriate description of phonon thermal transport in graphene nanoribbon. Such comparative study would provide a good insight for the optimization of the thermal conductivity of graphene nanoribbons under diverse conditions.

  11. 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.

  12. Grinding kinetics and equilibrium states

    Science.gov (United States)

    Opoczky, L.; Farnady, F.

    1984-01-01

    The temporary and permanent equilibrium occurring during the initial stage of cement grinding does not indicate the end of comminution, but rather an increased energy consumption during grinding. The constant dynamic equilibrium occurs after a long grinding period indicating the end of comminution for a given particle size. Grinding equilibrium curves can be constructed to show the stages of comminution and agglomeration for certain particle sizes.

  13. 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

  14. Regime of aggregate structures and magneto-rheological characteristics of a magnetic rod-like particle suspension: Monte Carlo and Brownian dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Okada, Kazuya [School of Akita Prefectural University, Yurihonjo (Japan); Satoh, Akira, E-mail: asatoh@akita-pu.ac.jp [Department of Machine Intelligence and System Engineering, Akita Prefectural University, Yurihonjo (Japan)

    2017-09-01

    Highlights: • Monte Carlo simulations have been employed for the aggregate structures. • Brownian dynamics simulations have been employed for the magneto-rheology. • Even a weak shear flow induces a significant regime change in the aggregates. • A strong external magnetic field drastically changes the aggregates. • The dependence of the viscosity on these factors is governed in a complex manner. - Abstract: In the present study, we address a suspension composed ferromagnetic rod-like particles to elucidate a regime change in the aggregate structures and the magneto-rheological characteristics. Monte Carlo simulations have been employed for investigating the aggregate structures in thermodynamic equilibrium, and Brownian dynamics simulations for magneto-rheological features in a simple shear flow. The main results obtained here are summarized as follows. For the case of thermodynamic equilibrium, the rod-like particles aggregate to form thick chain-like clusters and the neighboring clusters incline in opposite directions. If the external magnetic field is increased, the thick chain-like clusters in the magnetic field direction grow thicker by adsorbing the neighboring clusters that incline in the opposite direction. Hence, a significant phase change in the particle aggregates is not induced by an increase in the magnetic field strength. For the case of a simple shear flow, even a weak shear flow induces a significant regime change from the thick chain-like clusters of thermodynamic equilibrium into wall-like aggregates composed of short raft-like clusters. A strong external magnetic field drastically changes these aggregates into wall-like aggregates composed of thick chain-like clusters rather than the short raft-like clusters. The internal structure of these aggregates is not strongly influenced by a shear flow, and the formation of the short raft-like clusters is maintained inside the aggregates. The main contribution to the net viscosity is the

  15. 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.

  16. 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

  17. 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.

  18. Simulation of the effects of phosphate on adsorption of arsenite and arsenate on ferrihydrite matrix using a geochemical equilibrium model

    International Nuclear Information System (INIS)

    Kassenga, G.R.

    2005-01-01

    Arsenic is of environmental concern because of its toxicity to plants, animals, and human beings. Iron oxides, including the poorly crystalline (amorphous) iron oxides, e.g., ferrihydrite, have a strong affinity for both arsenite and arsenate (the most toxic species of arsenic). In view of this, adsorption on ferrihydrite matrix is the main process of immobilization of arsenic in groundwater. The presence of phosphate in groundwater may however limit adsorption of arsenic on iron oxides due to competition for adsorption sites, resulting in higher aqueous concentrations in some environments. This paper analyses the effects of phosphate on aqueous concentration of arsenic at different pH using a geochemical equilibrium simulation model. It specifically focuses on arsenite and arsenate, the most toxic forms of arsenic. A general description of the occurrence of arsenic in the environment, its toxicity, and health hazards is first given. The paper discusses sources and geochemical processes that control arsenic mobility in aquifers. Adsorption and desorption reactions of arsenic on ferrihydrite and the factors that affect them are described. Modeling of adsorption/desorption processes is then discussed. Finally, the effects of phosphate on adsorption and desorption processes of arsenic on ferrihydrite as a function of pH are analyzed using PHREEQC Version 2, a computer program for simulating chemical reactions and transport processes in natural and polluted water. The model is applied in a case study formulated on the basis of a realistic hydrogeochemical setting to demonstrate how the use of arsenical pesticides and phosphate fertilizers may pose potential public health problems in areas where groundwater is used for domestic purposes. The modeling results have shown that aqueous concentration of arsenic increases with increasing phosphate-phosphorus concentration for pH values less than 10 assuming that ferrihydrite concentration and other hydrogeochemical conditions

  19. Advanced visualization technology for terascale particle accelerator simulations

    International Nuclear Information System (INIS)

    Ma, K-L; Schussman, G.; Wilson, B.; Ko, K.; Qiang, J.; Ryne, R.

    2002-01-01

    This paper presents two new hardware-assisted rendering techniques developed for interactive visualization of the terascale data generated from numerical modeling of next generation accelerator designs. The first technique, based on a hybrid rendering approach, makes possible interactive exploration of large-scale particle data from particle beam dynamics modeling. The second technique, based on a compact texture-enhanced representation, exploits the advanced features of commodity graphics cards to achieve perceptually effective visualization of the very dense and complex electromagnetic fields produced from the modeling of reflection and transmission properties of open structures in an accelerator design. Because of the collaborative nature of the overall accelerator modeling project, the visualization technology developed is for both desktop and remote visualization settings. We have tested the techniques using both time varying particle data sets containing up to one billion particle s per time step and electromagnetic field data sets with millions of mesh elements

  20. High viscosity fluid simulation using particle-based method

    KAUST Repository

    Chang, Yuanzhang; Bao, Kai; Zhu, Jian; Wu, Enhua

    2011-01-01

    the boundary, ghost particles are employed to enforce the solid boundary condition. Compared with Finite Element Methods with complicated and time-consuming remeshing operations, our method is much more straightforward to implement. Moreover, our method doesn

  1. 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.

  2. 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...

  3. 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

  4. Euler-Lagrange Simulations of Shock Wave-Particle Cloud Interaction

    Science.gov (United States)

    Koneru, Rahul; Rollin, Bertrand; Ouellet, Frederick; Park, Chanyoung; Balachandar, S.

    2017-11-01

    Numerical experiments of shock interacting with an evolving and fixed cloud of particles are performed. In these simulations we use Eulerian-Lagrangian approach along with state-of-the-art point-particle force and heat transfer models. As validation, we use Sandia Multiphase Shock Tube experiments and particle-resolved simulations. The particle curtain upon interaction with the shock wave is expected to experience Kelvin-Helmholtz (KH) and Richtmyer-Meshkov (RM) instabilities. In the simulations evolving the particle cloud, the initial volume fraction profile matches with that of Sandia Multiphase Shock Tube experiments, and the shock Mach number is limited to M =1.66. Measurements of particle dispersion are made at different initial volume fractions. A detailed analysis of the influence of initial conditions on the evolution of the particle cloudis presented. The early time behavior of the models is studied in the fixed bed simulations at varying volume fractions and shock Mach numbers.The mean gas quantities are measured in the context of 1-way and 2-way coupled simulations. This work was supported by the U.S. Department of Energy, National Nuclear Security Administration, Advanced Simulation and Computing Program, as a Cooperative Agreement under the Predictive Science Academic Alliance Program, Contract No. DE-NA0002378.

  5. 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

  6. Turbulence Generation Using Localized Sources of Energy: Direct Numerical Simulations and the Effects of Thermal Non-Equilibrium

    Science.gov (United States)

    Maqui, Agustin Francisco

    Turbulence in high-speed flows is an important problem in aerospace applications, yet extremely difficult from a theoretical, computational and experimental perspective. A main reason for the lack of complete understanding is the difficulty of generating turbulence in the lab at a range of speeds which can also include hypersonic effects such as thermal non-equilibrium. This work studies the feasibility of a new approach to generate turbulence based on laser-induced photo-excitation/dissociation of seeded molecules. A large database of incompressible and compressible direct numerical simulations (DNS) has been generated to systematically study the development and evolution of the flow towards realistic turbulence. Governing parameters and the conditions necessary for the establishment of turbulence, as well as the length and time scales associated with such process, are identified. For both the compressible and incompressible experiments a minimum Reynolds number is found to be needed for the flow to evolve towards fully developed turbulence. Additionally, for incompressible cases a minimum time scale is required, while for compressible cases a minimum distance from the grid and limit on the maximum temperature introduced are required. Through an extensive analysis of single and two point statistics, as well as spectral dynamics, the primary mechanisms leading to turbulence are shown. As commonly done in compressible turbulence, dilatational and solenoidal components are separated to understand the effect of acoustics on the development of turbulence. Finally, a large database of forced isotropic turbulence has been generated to study the effect of internal degrees of freedom on the evolution of turbulence.

  7. On the Adhesive JKR Contact and Rolling Models for Reduced Particle Stiffness Discrete Element Simulations

    DEFF Research Database (Denmark)

    Hærvig, Jakob; Kleinhans, Ulrich; Wieland, Christoph

    2017-01-01

    particle stiffness to experimental data. Then two well-defined test cases are investigated to show the applicability of the guidelines. When introducing a reduced particle stiffness in DEM simulations by reducing the effective Young's modulus from E to Emod, the surface energy density γ in the adhesive......, this criterion can be used to estimate how much the time step size can be changed when a reduced particle stiffness is introduced. Introducing particles with a reduced particle stiffness has some limitations when strong external forces are acting to break-up formed agglomerates or re-entrain particles deposited...... on a surface out into the free stream. Therefore, care should be taken in flows with high local shear to make sure that an external force, such as a fluid drag force, acting to separate agglomerated particles, is several orders of magnitude lower than the critical force required to separate particles....

  8. Y-box-binding protein 1 interacts with hepatitis C virus NS3/4A and influences the equilibrium between viral RNA replication and infectious particle production.

    Science.gov (United States)

    Chatel-Chaix, Laurent; Melançon, Pierre; Racine, Marie-Ève; Baril, Martin; Lamarre, Daniel

    2011-11-01

    The hepatitis C virus (HCV) NS3/4A protein has several essential roles in the virus life cycle, most probably through dynamic interactions with host factors. To discover cellular cofactors that are co-opted by HCV for its replication, we elucidated the NS3/4A interactome using mass spectrometry and identified Y-box-binding protein 1 (YB-1) as an interacting partner of NS3/4A protein and HCV genomic RNA. Importantly, silencing YB-1 expression decreased viral RNA replication and severely impaired the propagation of the infectious HCV molecular clone JFH-1. Immunofluorescence studies further revealed a drastic HCV-dependent redistribution of YB-1 to the surface of the lipid droplets, an important organelle for HCV assembly. Core and NS3 protein-dependent polyprotein maturation were shown to be required for YB-1 relocalization. Unexpectedly, YB-1 knockdown cells showed the increased production of viral infectious particles while HCV RNA replication was impaired. Our data support that HCV hijacks YB-1-containing ribonucleoparticles and that YB-1-NS3/4A-HCV RNA complexes regulate the equilibrium between HCV RNA replication and viral particle production.

  9. The effect of quadrupole fields on particle confinement in a field-reversed mirror

    International Nuclear Information System (INIS)

    McColl, D.B.; Berk, H.L.; Hammer, J.; Morse, E.C.

    1982-01-01

    A particle simulation code has been modified to simulate particle loss caused by quadrupole magnetic fields on a field-reversed mirror plasma device. Since analytic fields are chosen for the equilibrium, the numerical algorithm is highly accurate for long-time integrations of particle orbits. The resultant particle loss due to the quadrupole fields can be competitive with collisional loss in the device

  10. 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.

  11. Simulation and experimental investigation of mechanical and thermal non-equilibrium effect on choking flow at low pressure

    International Nuclear Information System (INIS)

    Yoon, H.J.; Ishii, M.; Revankar, S.T.

    2004-01-01

    The prediction of two-phase choking flow at low pressure (<1MPa) is much more difficult than at relatively higher pressure due to the large density ratio and relatively large thermal and mechanical non-equilibrium between the phases. At low pressure currently available choking flow models are not reliable and satisfactory. In view of this, separate effect tests were conducted to systematically investigate the effects of mechanical and thermal non-equilibrium on the two-phase choking flow in a pipe. The systematic studies is not available in literature, therefore no clear understanding of these effects has been attained until now. A scaled integral facility called PUMA was used for these tests with specific boundary condition with several unique in-;line instruments. The mechanical non-equilibrium effect was studied with air-water choking flow. Subcooled water two-phase choking flow was studied to identify the effects of mechanical and thermal non-equilibrium. A typical nozzle and orifice were used as the choking flow section to evaluate the degree of non-equilibrium due to geometry. The slip ratio, which is a key parameter to express the mechanical non-equilibrium, is obtained upstream of the choking section in the air-water test. The measured choking mass flux for the nozzle was higher than the orifice at low flow quality (<0.05) for the same upstream flow quality indicating that there is a strong mechanical non-equilibrium at the choking plane. The thermal non-equilibrium effect was very strong at low pressure, however, no major influence of the geometry on this effect was observed. Experimental data were compared with RELAP5/MOD3.2.1.2, MOD3.3 beta and TRAC-M code predictions. The code predictions in general were not in agreement with the air-water choking flow test data. This indicated that the mechanical non-equilibrium effects were not properly modeled in the codes. The test data for subcooled water showed moderate decrease of choking mass flux with decrease

  12. Thermal and Mechanical Non-Equilibrium Effects on Turbulent Flows: Fundamental Studies of Energy Exchanges Through Direct Numerical Simulations, Molecular Simulations and Experiments

    Science.gov (United States)

    2016-02-26

    photochemical TNE generation, and chemistry of non- equilibrium phenomena. We have investigated a new concept to generate turbulence using photo-initiated...AFRL-AFOSR-VA-TR-2016-0104 Thermal and mechanical non- equilibrium effects on turbulent flows:fundamental studies of energy exchanges through direct...Performance 3. DATES COVERED (From - To) 15-09-2012 to 14-11-2015 4. TITLE AND SUBTITLE Thermal and mechanical non- equilibrium effects on turbulent

  13. Numerical simulations of glass impacts using smooth particle hydrodynamics

    International Nuclear Information System (INIS)

    Mandell, D.A.; Wingate, C.A.

    1995-01-01

    As part of a program to develop advanced hydrocode design tools, we have implemented a brittle fracture model for glass into the SPHINX smooth particle hydrodynamics code. We have evaluated this model and the code by predicting data from one-dimensional flyer plate impacts into glass. Since fractured glass properties, which are needed in the model, are not available, we did sensitivity studies of these properties, as well as sensitivity studies to determine the number of particles needed in the calculations. The numerical results are in good agreement with the data

  14. Numerical Schemes for Charged Particle Movement in PIC Simulations

    International Nuclear Information System (INIS)

    Kulhanek, P.

    2001-01-01

    A PIC model of plasma fibers is developed in the Department of Physics of the Czech Technical University for several years. The program code was written in FORTRAN 95, free-style (without compulsory columns). Fortran compiler and linker were used from Compaq Visual Fortran 6.1A embedded in the Microsoft Development studio GUI. Fully three-dimensional code with periodical boundary conditions was developed. Electromagnetic fields are localized on a grid and particles move freely through this grid. One of the partial problems of the PIC model is the numerical particle solver, which will be discussed in this paper. (author)

  15. CIT alpha particle extraction and measurement: Low-Z ablation cloud profile simulation for alpha-particle diagnostics

    International Nuclear Information System (INIS)

    Gerdin, G.; Vahala, L.; El Cashlan, A.G.

    1990-05-01

    In order to determine the expected properties of the ablation cloud of low-Z pellets interacting with a thermonuclear plasma, which in turn is proposed as a charge-neutralization medium for confined alpha particles, a numerical program has been developed. The physical model for this program is based on Park's low-Z pellet-plasma interaction model for the interior of the cloud adjacent to the pellet's surface out to the sonic surface (roughly, a millimeter in separation), and then propagating outward from this region using the conservation laws of enthalpy, momentum, and mass, along with the assumption of charge-state equilibrium. The effects of local heating by the plasma electrons slowing down in the cloud, and ionization of the ablatant material are treated self-consistently in the model. In collaboration with Dr. Paul Parks of General Atomics Corporation, a joint ODU-GAC research plan for modeling low-Z pellet-plasma interactions has been devised, and considerable progress has been made in its implementation. Recently, using a constraint in the ablatant flow, so that it approximates its observed flow along the magnetic field, results from the program were obtained which could be compared with the results from the GAC experiments on TEXT. The predictions of the program are in poor agreement with the TEXT data as to the dimensions of the C +3 region of the cloud along the magnetic field. The failure of the model appears to be the breakdown of the assumption that charge-state equilibrium exists in the cloud. This problem is particularly severe for the TEXT parameters so modifications in the model to include non-equilibrium effects are being implemented

  16. Current achievements and future perspectives on particle simulation technologies for fluid dynamics and heat transfer

    International Nuclear Information System (INIS)

    Koshizuka, Seiichi

    2011-01-01

    The Moving Particle Semi-implicit (MPS) method is one of the particle methods in which continuum mechanics is analyzed using the concept of particles. Since meshes are not used, large deformation of free surfaces and material interfaces can be simulated without the problems of mesh distortion. Thus, the MPS method has been applied to multiphase flow analysis in nuclear engineering. The advantages of the particle methods are also useful for applications in other engineering fields: ship engineering, civil engineering, microflow, biomechanics, visualization, etc. In this review, calculation examples are described and classified. Commercial codes have been released and applied in industries. The particle methods are also used in TV programs, movies, and computer games. Combinations of numerical techniques for multiphysics problems, fast calculations, and high-quality visualizations are expected to lead to real-time particle simulations for various new applications in the near future. (author)

  17. 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.

  18. 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.

  19. 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)

  20. Equilibrium spherically curved two-dimensional Lennard-Jones systems

    NARCIS (Netherlands)

    Voogd, J.M.; Sloot, P.M.A.; van Dantzig, R.

    2005-01-01

    To learn about basic aspects of nano-scale spherical molecular shells during their formation, spherically curved two-dimensional N-particle Lennard-Jones systems are simulated, studying curvature evolution paths at zero-temperature. For many N-values (N < 800) equilibrium configu- rations are traced

  1. Numerical Simulation of the Motion of Aerosol Particles in Open Cell Foam Materials

    Science.gov (United States)

    Solovev, S. A.; Soloveva, O. V.; Popkova, O. S.

    2018-03-01

    The motion of aerosol particles in open cell foam material is studied. The porous medium is investigated for a three-dimensional case with detailed simulation of cellular structures within an ordered geometry. Numerical calculations of the motion of particles and their deposition due to inertial and gravitational mechanisms are performed. Deposition efficiency curves for a broad range of particle sizes are constructed. The effect deposition mechanisms have on the efficiency of the porous material as a filter is analyzed.

  2. Towards better integrators for dissipative particle dynamics simulations

    DEFF Research Database (Denmark)

    Besold, Gerhard; Vattulainen, Ilpo Tapio; Karttunen, Mikko

    2000-01-01

    Coarse-grained models that preserve hydrodynamics provide a natural approach to study collective properties of soft-matter systems. Here, we demonstrate that commonly used integration schemes in dissipative particle dynamics give rise to pronounced artifacts in physical quantities such as the com...

  3. HFI energetic particle effects: characterization, removal, and simulation

    DEFF Research Database (Denmark)

    Ade, P. A. R.; Aghanim, N.; Armitage-Caplan, C.

    2014-01-01

    We describe the detection, interpretation, and removal of the signal resulting from interactions of high energy particles with the Planck High Frequency Instrument (HFI). There are two types of interactions: heating of the 0.1 K bolometer plate; and glitches in each detector time stream. The tran...

  4. DEM Simulation of Particle Stratification and Segregation in Stockpile Formation

    Directory of Open Access Journals (Sweden)

    Zhang Dizhe

    2017-01-01

    Full Text Available Granular stockpiles are commonly observed in nature and industry, and their formation has been extensively investigated experimentally and mathematically in the literature. One of the striking features affecting properties of stockpiles are the internal patterns formed by the stratification and segregation processes. In this work, we conduct a numerical study based on DEM (discrete element method model to study the influencing factors and triggering mechanisms of these two phenomena. With the use of a previously developed mixing index, the effects of parameters including size ratio, injection height and mass ratio are investigated. We found that it is a void-filling mechanism that differentiates the motions of particles with different sizes. This mechanism drives the large particles to flow over the pile surface and segregate at the pile bottom, while it also pushes small particles to fill the voids between large particles, giving rise to separate layers. Consequently, this difference in motion will result in the observed stratification and segregation phenomena.

  5. Impedance Simulation of a Li-Ion Battery with Porous Electrodes and Spherical Li+ Intercalation Particles

    NARCIS (Netherlands)

    Huang, R.W.J.M.; Chung, F.; Kelder, E.M.

    2006-01-01

    We present a semimathematical model for the simulation of the impedance spectra of a rechargeable lithium batteries consisting of porous electrodes with spherical Li+ intercalation particles. The particles are considered to have two distinct homogeneous phases as a result of the intercalation and

  6. 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.

  7. Simulation of distributed parameter system consisting of charged and neutral particles

    International Nuclear Information System (INIS)

    Grover, P.S.; Sinha, K.V.

    1986-01-01

    The time-dependent behavior of positively charged light particles have been simulated in an assembly of heavy gas atoms. The system is formulated in terms of partial differential equation. The stability and convergence of the numerical algorithm has been examined. Using this formulation effects of external electric field and temperature have been investigated on the lifetime and distribution function characteristics of charged particles

  8. 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...

  9. 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

  10. 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

  11. 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.

  12. 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.

  13. Distributed plant simulator with two-phase flow analysis code using drift-flux non-equilibrium model for pressurized water reactors

    International Nuclear Information System (INIS)

    Yamamoto, Takaya; Kitamura, Masashi; Ohi, Tadashi; Akagi, Katsumi

    1999-01-01

    As advanced monitoring and controlling systems, such as the advanced main control console and the operator support system have been developed, real-time simulators' simulation accuracy must be improved and simulation limits must be extended. Therefore the authors have developed a distributed simulation system to achieve high processing performance using low cost hardware. Moreover, the authors have developed a thermal-hydraulic computer code, using drift-flux non-equilibrium model, which can realize a high precision two-phase flow analysis, which is considered to have the same prediction capability as two-fluid models, while achieving high speed and stability for real-time simulators. The distributed plant simulator for PWR plants was realized as a result. The distributed simulator consists of multi-processors connected to each other by an optical fiber network. Controlling software for synchronized scheduling and memory transfer was also developed. The simulation results of the four loop PWR simulator are compared with experimental data and real plant data; the agreement is satisfactory for a plant simulator. The simulation speed is also satisfactory being twice as fast as real-time. (author)

  14. Molecular dynamics simulations of laser disintegration of amorphous aerosol particles with spatially nonuniform absorption

    International Nuclear Information System (INIS)

    Schoolcraft, Tracy A.; Constable, Gregory S.; Jackson, Bryan; Zhigilei, Leonid V.; Garrison, Barbara J.

    2001-01-01

    A series of molecular dynamics (MD) simulations are performed in order to provide qualitative information on the mechanisms of disintegration of aerosol particles as used in aerosol mass spectrometry. Three generic types of aerosol particles are considered: strongly absorbing particles with homogeneous composition, transparent particles with absorbing inclusion, and absorbing particles with transparent inclusion. To study the effect of the mechanical properties of the aerosol material on the disintegration process, the results for crystalline (brittle) and amorphous (ductile) particles are compared. For large laser fluences, nearly complete dissociation of the absorbing material is observed, whereas the nonabsorbing portions remain fairly intact. Because large fluences can cause photofragmentation of constituent molecules, multiple pulses at low laser fluence and/or lasers with different wavelengths are recommended for the best representative sampling of multicomponent aerosol particles in laser desorption/ionization (LDI) mass spectrometry

  15. Monte Carlo simulations of the Galileo energetic particle detector

    International Nuclear Information System (INIS)

    Jun, I.; Ratliff, J.M.; Garrett, H.B.; McEntire, R.W.

    2002-01-01

    Monte Carlo radiation transport studies have been performed for the Galileo spacecraft energetic particle detector (EPD) in order to study its response to energetic electrons and protons. Three-dimensional Monte Carlo radiation transport codes, MCNP version 4B (for electrons) and MCNPX version 2.2.3 (for protons), were used throughout the study. The results are presented in the form of 'geometric factors' for the high-energy channels studied in this paper: B1, DC2, and DC3 for electrons and B0, DC0, and DC1 for protons. The geometric factor is the energy-dependent detector response function that relates the incident particle fluxes to instrument count rates. The trend of actual data measured by the EPD was successfully reproduced using the geometric factors obtained in this study

  16. 3D Simulations of Space Charge Effects in Particle Beams

    Energy Technology Data Exchange (ETDEWEB)

    Adelmann, A

    2002-10-01

    For the first time, it is possible to calculate the complicated three-dimensional proton accelerator structures at the Paul Scherrer Institut (PSI). Under consideration are external and self effects, arising from guiding and space-charge forces. This thesis has as its theme the design, implementation and validation of a tracking program for charged particles in accelerator structures. This work form part of the discipline of Computational Science and Engineering (CSE), more specifically in computational accelerator modelling. The physical model is based on the collisionless Vlasov-Maxwell theory, justified by the low density ({approx} 10{sup 9} protons/cm{sup 3}) of the beam and of the residual gas. The probability of large angle scattering between the protons and the residual gas is then sufficiently low, as can be estimated by considering the mean free path and the total distance a particle travels in the accelerator structure. (author)

  17. Monte Carlo simulations of the Galileo energetic particle detector

    CERN Document Server

    Jun, I; Garrett, H B; McEntire, R W

    2002-01-01

    Monte Carlo radiation transport studies have been performed for the Galileo spacecraft energetic particle detector (EPD) in order to study its response to energetic electrons and protons. Three-dimensional Monte Carlo radiation transport codes, MCNP version 4B (for electrons) and MCNPX version 2.2.3 (for protons), were used throughout the study. The results are presented in the form of 'geometric factors' for the high-energy channels studied in this paper: B1, DC2, and DC3 for electrons and B0, DC0, and DC1 for protons. The geometric factor is the energy-dependent detector response function that relates the incident particle fluxes to instrument count rates. The trend of actual data measured by the EPD was successfully reproduced using the geometric factors obtained in this study.

  18. 3D Simulations of Space Charge Effects in Particle Beams

    International Nuclear Information System (INIS)

    Adelmann, A.

    2002-10-01

    For the first time, it is possible to calculate the complicated three-dimensional proton accelerator structures at the Paul Scherrer Institut (PSI). Under consideration are external and self effects, arising from guiding and space-charge forces. This thesis has as its theme the design, implementation and validation of a tracking program for charged particles in accelerator structures. This work form part of the discipline of Computational Science and Engineering (CSE), more specifically in computational accelerator modelling. The physical model is based on the collisionless Vlasov-Maxwell theory, justified by the low density (∼ 10 9 protons/cm 3 ) of the beam and of the residual gas. The probability of large angle scattering between the protons and the residual gas is then sufficiently low, as can be estimated by considering the mean free path and the total distance a particle travels in the accelerator structure. (author)

  19. 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

  20. [Size distribution of particle and polycyclic aromatic hydrocarbons in particle emissions from simulated emission sources].

    Science.gov (United States)

    Fu, Hai-Huan; Tian, Na; Shang, Hui-Bin; Zhang, Bin; Ye, Su-Fen; Chen, Xiao-Qiu; Wu, Shui-Ping

    2014-01-01

    Particles from cooking lampblack, biomass and plastics burning smoke, gasoline vehicular exhausts and gasoline generator exhausts were prepared in a resuspension test chamber and collected using a cascade MOUDI impactor. A total of 18 polycyclic aromatic hydrocarbons (PAHs) associated with particles were analyzed by GC-MS. The results showed that there were two peaks in the range of 0.44-1.0 microm and 2.5-10 microm for cooking lampblack, and only one peak in the range of 0.44-1.0 microm for straw and wood burning smoke. But there were no clear peak for plastics burning smoke. The peak for gasoline vehicular exhausts was found in the range of 2.5-10 microm due to the influence of water vapor associated with particles, while the particles from gasoline generator exhausts were mainly in the range of lampblack and gasoline vehicular exhausts. The peak in the range of 0.44-1.0 microm became more and more apparent with the increase of PAHs molecular weight. The fraction of PAH on particles less than 1.0 microm to that on the total particles increased along with PAH's molecular weight. Phenanthrene was the dominant compound for cooking lampblack and combustion smoke, while gasoline vehicular exhausts and generator exhausts were characterized with significantly high levels of naphthalene and benzo[g, h, i] perylene, respectively. The distribution of source characteristic ratios indicated that PAHs from cooking lampblack and biomass burning were close and they were different from those of vehicular exhausts and generator exhausts.

  1. 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.

  2. 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.

  3. 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.

  4. Simulations of ferrofluid dynamics: Rigid dipoles model versus particles with internal degrees of freedom

    International Nuclear Information System (INIS)

    Berkov, D.V.; Gorn, N.L.; Stock, D.

    2007-01-01

    For numerical studies of a ferrofluid dynamics we have developed a model which includes internal magnetic degrees of freedom of ferrofluid particles. Contrary to standard models, we take into account that the magnetocrystalline anisotropy of a ferrofluid particle material is finite, so that the particle moment is allowed to rotate with respect to the particle itself. Simulating magnetization relaxation of a ferrofluid after switching off the external field and comparing results with those obtained for rigid dipoles model, we demonstrate that for anisotropy typical for commonly used ferrofluid materials inclusion of 'magnetic' degrees of freedom is essential for a correct description of ferrofluid dynamics

  5. Feasibility Study for Installing Machine in Production Line to Avoid Particle Contamination Based on CFD Simulation

    Science.gov (United States)

    Khaokom, Adisorn; Thongsri, Jatuporn

    2017-10-01

    Ventilation system inside production line for electronic component production needs to meet the factory standard. Because it can eliminate small particles which may cause of human or machine in production as well as it can distribute the circulating air temperature uniformly. CFD is used in this research in order to study the feasibility and plan for machine layout in production line before actual installation. The simulation shows the airflow in every area inside production line. From simulation with releasing the particles from human and machine is found that this ventilation system generates airflow that makes most particles float out of the machines and no particle downs to the conveyor, it results to contamination. In addition, the simulation also shows the range of 19-26 °C air temperature that meets the factory standard. The results of this research are the parts of the data to renovate the production line to get more efficiency and proper on the production.

  6. 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.

  7. 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.

  8. 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.

  9. Large-scale particle simulations in a virtual-memory computer

    International Nuclear Information System (INIS)

    Gray, P.C.; Wagner, J.S.; Tajima, T.; Million, R.

    1982-08-01

    Virtual memory computers are capable of executing large-scale particle simulations even when the memory requirements exceed the computer core size. The required address space is automatically mapped onto slow disc memory by the operating system. When the simulation size is very large, frequent random accesses to slow memory occur during the charge accumulation and particle pushing processes. Accesses to slow memory significantly reduce the execution rate of the simulation. We demonstrate in this paper that with the proper choice of sorting algorithm, a nominal amount of sorting to keep physically adjacent particles near particles with neighboring array indices can reduce random access to slow memory, increase the efficiency of the I/O system, and hence, reduce the required computing time

  10. Development of 2D particle-in-cell code to simulate high current, low ...

    Indian Academy of Sciences (India)

    Abstract. A code for 2D space-charge dominated beam dynamics study in beam trans- port lines is developed. The code is used for particle-in-cell (PIC) simulation of z-uniform beam in a channel containing solenoids and drift space. It can also simulate a transport line where quadrupoles are used for focusing the beam.

  11. 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

  12. Lattice Boltzmann simulation of behaviour of particles moving in blood vessels under the rolling massage

    International Nuclear Information System (INIS)

    Hou-Hui, Yi; Cai-Feng, Wang; Xiao-Feng, Yang; Hua-Bing, Li

    2009-01-01

    The rolling massage is one of the most important manipulations in Chinese massage, which is expected to eliminate many diseases. Here, the effect of the rolling massage on a pair of particles moving in blood vessels under rolling massage manipulation is studied by the lattice Boltzmann simulation. The simulated results show that the motion of each particle is considerably modified by the rolling massage, and it depends on the relative rolling velocity, the rolling depth, and the distance between particle position and rolling position. Both particles' translational average velocities increase almost linearly as the rolling velocity increases, and obey the same law. The increment of the average relative angular velocity for the leading particle is smaller than that of the trailing one. The result is helpful for understanding the mechanism of the massage and to further develop the rolling techniques. (classical areas of phenomenology)

  13. Smoothed particle hydrodynamics simulations of flow separation at bends

    NARCIS (Netherlands)

    Hou, Q.; Kruisbrink, A.C.H.; Pearce, F.R.; Tijsseling, A.S.; Yue, T.

    2014-01-01

    The separated flow in two-dimensional bends is numerically simulated for a right-angled bend with different ratios of the channel widths and for a symmetric bend with different turning angles. Unlike the potential flow solutions that have several restrictive assumptions, the Euler equations are

  14. Smoothed particle hydrodynamics simulations of flow separation at bends

    NARCIS (Netherlands)

    Hou, Q.; Kruisbrink, A.C.H.; Pearce, F.R.; Tijsseling, A.S.; Yue, T.

    2013-01-01

    The separated flow in two-dimensional bends is numerically simulated for a right-angled bend with different ratios of the channel widths and for a symmetric bend with different turning angles. Unlike the potential flow solutions that have several restrictive assumptions, the Euler equations are

  15. 3d particle simulations on ultra short laser interaction

    Energy Technology Data Exchange (ETDEWEB)

    Nishihara, Katsunobu; Okamoto, Takashi; Yasui, Hidekazu [Osaka Univ., Suita (Japan). Inst. of Laser Engineering

    1998-03-01

    Two topics related to ultra short laser interaction with matter, linear and nonlinear high frequency conductivity of a solid density hydrogen plasma and anisotropic self-focusing of an intense laser in an overdense plasma, have been investigated with the use of 3-d particle codes. Frequency dependence of linear conductivity in a dense plasma is obtained, which shows anomalous conductivity near plasma frequency. Since nonlinear conductivity decreases with v{sub o}{sup -3}, where v{sub o} is a quivering velocity, an optimum amplitude exists leading to a maximum electron heating. Anisotropic self-focusing of a linear polarized intense laser is observed in an overdense plasma. (author)

  16. Simulation of isotropic scattering of charged particles by composed potentials

    CERN Document Server

    Gerasimov, O Y

    2003-01-01

    The analytical model of scattering of charged particles by a multicentered adiabatic potential which consists of the long-range Coulomb and short-range potentials is used for the parametrization of experiments of elastic low-energy proton-deuteron scattering. For the energies 2.26-13 MeV, the analytical expressions for the phase scattering function in terms of identical parameters which depend on the lengths and effective radii of proton-proton and proton-neutron scattering and on the effective size of deuteron are obtained. The results are in good qualitative accordance with experiments.

  17. Investigation on the cohesive silt/clay-particle sediment via the coupled CFD-DEM simulations

    Science.gov (United States)

    Xu, S.; Sun, H.; Sun, R.

    2017-12-01

    Sedimentation of silt/clay particles happens ubiquitously in nature and engineering field. There have been abundant studies focusing on the settling velocity of the cohesive particles, while studies on the sediment deposited from silt/clay irregular particles, including the vertical concentration profile of sediment and the various forces among the deposited particles are still lacking. This paper aims to investigate the above topics by employing the CFD-DEM (Computational Fluid Dynamics-Discrete Element Method) simulations. In this work, we simulate the settling of the mono- and poly- dispersed silt/clay particles and mainly study the characteristics of the deposited cohesive sediment. We use the bonded particles to simulate the irregular silt/clay aggregates at the initial state and utilize the van der Waals force for all micro-particles to consider the cohesive force among silt/clay particles. The interparticle collision force and the fluid-particle interaction forces are also considered in our numerical model. The value of the mean structural density of cohesive sediment obtained from simulations is in good agreement with the previous research, and it is obviously smaller than no-cohesive sediment because of the existence of the silt/clay flocs. Moreover, the solid concentration of sediment increases with the growth of the depth. It is because the silt/clay flocs are more easily to break up due to the gradually increased submerged gravity of the deposited particles along the depth. We also obtain the noncontacted cohesive force and contact force profiles during the sedimentation and the self-weight consolidation process. The study of the concentration profile and the forces among silt/clay sediment will help to give an accurate initial condition for calculating the speed of the reconsolidation process by employing the artificial loads, which is necessary for practical designs of the land reclamation projects.

  18. Particle acceleration inside PWN: Simulation and observational constraints with INTEGRAL

    International Nuclear Information System (INIS)

    Forot, M.

    2006-12-01

    The context of this thesis is to gain new constraints on the different particle accelerators that occur in the complex environment of neutron stars: in the pulsar magnetosphere, in the striped wind or wave outside the light cylinder, in the jets and equatorial wind, and at the wind terminal shock. An important tool to constrain both the magnetic field and primary particle energies is to image the synchrotron ageing of the population, but it requires a careful modelling of the magnetic field evolution in the wind flow. The current models and understanding of these different accelerators, the acceleration processes and open questions have been reviewed in the first part of the thesis. The instrumental part of this work involves the IBIS imager, on board the INTEGRAL satellite, that provides images with 12' resolution from 17 keV to MeV where the SPI spectrometer takes over up, to 10 MeV, but with a reduced 2 degrees resolution. A new method for using the double-layer IBIS imager as a Compton telescope with coded mask aperture. Its performance has been measured. The Compton scattering information and the achieved sensitivity also open a new window for polarimetry in gamma rays. A method has been developed to extract the linear polarization properties and to check the instrument response for fake polarimetric signals in the various backgrounds and projection effects

  19. A fast sorting algorithm for a hypersonic rarefied flow particle simulation on the connection machine

    Science.gov (United States)

    Dagum, Leonardo

    1989-01-01

    The data parallel implementation of a particle simulation for hypersonic rarefied flow described by Dagum associates a single parallel data element with each particle in the simulation. The simulated space is divided into discrete regions called cells containing a variable and constantly changing number of particles. The implementation requires a global sort of the parallel data elements so as to arrange them in an order that allows immediate access to the information associated with cells in the simulation. Described here is a very fast algorithm for performing the necessary ranking of the parallel data elements. The performance of the new algorithm is compared with that of the microcoded instruction for ranking on the Connection Machine.

  20. 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.

  1. 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

  2. Thrust calculation of electric solar wind sail by particle-in-cell simulation

    Energy Technology Data Exchange (ETDEWEB)

    Hoshi, Kento [Kyoto Univ. (Japan). Dept. of Electrical Engineering; Kojima, Hirotsugu; Yamakawa, Hiroshi [Kyoto Univ. (Japan). Research Inst. for Sustainable Humanosphere; Muranaka, Takanobu [Chukyo Univ., Nagoya (Japan). Dept. of Electrical Engineering

    2016-07-01

    In this study, thrust characteristics of an electric solar wind sail were numerically evaluated using full threedimensional particle-in-cell (PIC) simulation. The thrust obtained from the PIC simulation was lower than the thrust estimations obtained in previous studies. The PIC simulation indicated that ambient electrons strongly shield the electrostatic potential of the tether of the sail, and the strong shield effect causes a greater thrust reduction than has been obtained in previous studies. Additionally, previous expressions of the thrust estimation were modified by using the shielded potential structure derived from the present simulation results. The modified thrust estimation agreed very well with the thrust obtained from the PIC simulation.

  3. Thrust calculation of electric solar wind sail by particle-in-cell simulation

    International Nuclear Information System (INIS)

    Hoshi, Kento; Kojima, Hirotsugu; Yamakawa, Hiroshi; Muranaka, Takanobu

    2016-01-01

    In this study, thrust characteristics of an electric solar wind sail were numerically evaluated using full threedimensional particle-in-cell (PIC) simulation. The thrust obtained from the PIC simulation was lower than the thrust estimations obtained in previous studies. The PIC simulation indicated that ambient electrons strongly shield the electrostatic potential of the tether of the sail, and the strong shield effect causes a greater thrust reduction than has been obtained in previous studies. Additionally, previous expressions of the thrust estimation were modified by using the shielded potential structure derived from the present simulation results. The modified thrust estimation agreed very well with the thrust obtained from the PIC simulation.

  4. The common component architecture for particle accelerator simulations

    International Nuclear Information System (INIS)

    Dechow, D.R.; Norris, B.; Amundson, J.

    2007-01-01

    Synergia2 is a beam dynamics modeling and simulation application for high-energy accelerators such as the Tevatron at Fermilab and the International Linear Collider, which is now under planning and development. Synergia2 is a hybrid, multilanguage software package comprised of two separate accelerator physics packages (Synergia and MaryLie/Impact) and one high-performance computer science package (PETSc). We describe our approach to producing a set of beam dynamics-specific software components based on the Common Component Architecture specification. Among other topics, we describe particular experiences with the following tasks: using Python steering to guide the creation of interfaces and to prototype components; working with legacy Fortran codes; and an example component-based, beam dynamics simulation.

  5. Particle simulation on a distributed memory highly parallel processor

    International Nuclear Information System (INIS)

    Sato, Hiroyuki; Ikesaka, Morio

    1990-01-01

    This paper describes parallel molecular dynamics simulation of atoms governed by local force interaction. The space in the model is divided into cubic subspaces and mapped to the processor array of the CAP-256, a distributed memory, highly parallel processor developed at Fujitsu Labs. We developed a new technique to avoid redundant calculation of forces between atoms in different processors. Experiments showed the communication overhead was less than 5%, and the idle time due to load imbalance was less than 11% for two model problems which contain 11,532 and 46,128 argon atoms. From the software simulation, the CAP-II which is under development is estimated to be about 45 times faster than CAP-256 and will be able to run the same problem about 40 times faster than Fujitsu's M-380 mainframe when 256 processors are used. (author)

  6. Large-eddy simulation of heavy particle dispersion in wall-bounded turbulent flows

    Energy Technology Data Exchange (ETDEWEB)

    Salvetti, M.V. [DICI, University of Pisa, I-56122 Pisa (Italy)

    2015-03-10

    Capabilities and accuracy issues in Lagrangian tracking of heavy particles in velocity fields obtained from large-eddy simulations (LES) of wall-bounded turbulent flows are reviewed. In particular, it is shown that, if no subgrid scale (SGS) model is added to the particle motion equations, particle preferential concentration and near-wall accumulation are significantly underestimated. Results obtained with SGS modeling for the particle motion equations based on approximate deconvolution are briefly recalled. Then, the error purely due to filtering in particle tracking in LES flow fields is singled out and analyzed. The statistical properties of filtering errors are characterized in turbulent channel flow both from an Eulerian and a Lagrangian viewpoint. Implications for stochastic SGS modeling in particle motion equations are briefly outlined.

  7. Multiphysics modelling and simulation of dry laser cleaning of micro-slots with particle contaminants

    International Nuclear Information System (INIS)

    Yue Liyang; Wang Zengbo; Li Lin

    2012-01-01

    Light could interact differently with thin-film contaminants and particle contaminates because of their different surface morphologies. In the case of dry laser cleaning of small transparent particles, it is well known that particles could function like mini-lenses, causing a localized near-field hot spot effect on the cleaning process. This paper looks into a special, yet important, phenomenon of dry laser cleaning of particles trapped in micro-sized slots. The effects of slot size, particle size and particle aggregate states in the cleaning process have been theoretically investigated, based on a coupled electromagnetic-thermal-mechanical multiphysics modelling and simulation approach. The study is important for the development and optimization of laser cleaning processes for contamination removal from cracks and slots. (paper)

  8. FDTD simulations of forces on particles during holographic assembly.

    Science.gov (United States)

    Benito, David C; Simpson, Stephen H; Hanna, Simon

    2008-03-03

    We present finite-difference time-domain (FDTD) calculations of the forces and torques on dielectric particles of various shapes, held in one or many Gaussian optical traps, as part of a study of the physical limitations involved in the construction of micro- and nanostructures using a dynamic holographic assembler (DHA). We employ a full 3-dimensional FDTD implementation, which includes a complete treatment of optical anisotropy. The Gaussian beams are sourced using a multipole expansion of a fifth order Davis beam. Force and torques are calculated for pairs of silica spheres in adjacent traps, for silica cylinders trapped by multiple beams and for oblate silica spheroids and calcite spheres in both linearly and circularly polarized beams. Comparisons are drawn between the magnitudes of the optical forces and the Van der Waals forces acting on the systems. The paper also considers the limitations of the FDTD approach when applied to optical trapping.

  9. Waves and particles in the Fermi accelerator model. Numerical simulation

    International Nuclear Information System (INIS)

    Meplan, O.

    1996-01-01

    This thesis is devoted to a numerical study of the quantum dynamics of the Fermi accelerator which is classically chaotic: it is particle in a one dimensional box with a oscillating wall. First, we study the classical dynamics: we show that the time of impact of the particle with the moving wall and its energy in the wall frame are conjugated variables and that Poincare surface of sections in these variables are more understandable than the usual stroboscopic sections. Then, the quantum dynamics of this systems is studied by the means of two numerical methods. The first one is a generalization of the KKR method in the space-time; it is enough to solve an integral equation on the boundary of a space-time billiard. The second method is faster and is based on successive free propagations and kicks of potential. This allows us to obtain Floquet states which we can on one hand, compare to the classical dynamics with the help of Husimi distributions and on the other hand, study as a function of parameters of the system. This study leads us to nice illustrations of phenomenons such as spatial localizations of a wave packet in a vibrating well or tunnel effects. In the adiabatic situation, we give a formula for quasi-energies which exhibits a phase term independent of states. In this regime, there exist some particular situations where the quasi-energy spectrum presents a total quasi-degeneracy. Then, the wave packet energy can increase significantly. This phenomenon is quite surprising for smooth motion of the wall. The third part deals with the evolution of a classical wave in the Fermi accelerator. Using generalized KKR method, we show a surprising phenomenon: in most of situations (so long as the wall motion is periodic), a wave is localized exponentially in the well and its energy increases in a geometric way. (author). 107 refs., 66 figs., 5 tabs. 2 appends

  10. Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations

    Science.gov (United States)

    Phifer, Jeremy R.; Cox, Courtney E.; da Silva, Larissa Ferreira; Nogueira, Gabriel Gonçalves; Barbosa, Ana Karolyne Pereira; Ley, Ryan T.; Bozada, Samantha M.; O'Loughlin, Elizabeth J.; Paluch, Andrew S.

    2017-06-01

    Methods to predict the equilibrium solubility of non-electrolyte solids are important for the design of novel separation processes. Here we demonstrate how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here SMD or SM8, can be used to predict parameters for the MOdified Separation of Cohesive Energy Density (MOSCED) method. The method is applied to the solutes naphthalene, anthracene, phenanthrene, pyrene and dibenzothiophene, compounds of interested to the petroleum industry and for environmental remediation. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. Comparing to a total of 422 non-aqueous and 193 aqueous experimental solubilities, we find the proposed method is able to well correlate the data. The use of MOSCED is additionally advantageous as it is a solubility parameter-based method useful for intuitive solvent selection and formulation.

  11. Effect of Particle Size Distribution on Slurry Rheology: Nuclear Waste Simulant Slurries

    International Nuclear Information System (INIS)

    Chun, Jaehun; Oh, Takkeun; Luna, Maria L.; Schweiger, Michael J.

    2011-01-01

    Controlling the rheological properties of slurries has been of great interest in various industries such as cosmetics, ceramic processing, and nuclear waste treatment. Many physicochemical parameters, such as particle size, pH, ionic strength, and mass/volume fraction of particles, can influence the rheological properties of slurry. Among such parameters, the particle size distribution of slurry would be especially important for nuclear waste treatment because most nuclear waste slurries show a broad particle size distribution. We studied the rheological properties of several different low activity waste nuclear simulant slurries having different particle size distributions under high salt and high pH conditions. Using rheological and particle size analysis, it was found that the percentage of colloid-sized particles in slurry appears to be a key factor for rheological characteristics and the efficiency of rheological modifiers. This behavior was shown to be coupled with an existing electrostatic interaction between particles under a low salt concentration. Our study suggests that one may need to implement the particle size distribution as a critical factor to understand and control rheological properties in nuclear waste treatment plants, such as the U.S. Department of Energy's Hanford and Savannah River sites, because the particle size distributions significantly vary over different types of nuclear waste slurries.

  12. Interplay of single particle and collective response in molecular dynamics simulation of dusty plasma system

    Science.gov (United States)

    Maity, Srimanta; Das, Amita; Kumar, Sandeep; Tiwari, Sanat Kumar

    2018-04-01

    The collective response of the plasma medium is well known and has been explored extensively in the context of dusty plasma medium. On the other hand, the individual particle response associated with the collisional character giving rise to the dissipative phenomena has not been explored adequately. In this paper, two-dimensional molecular dynamics simulation of dust particles interacting via Yukawa potential has been considered. It has been shown that disturbances induced in a dust crystal elicit both collective and single particle responses. Generation of a few particles moving at speeds considerably higher than acoustic and/or shock speed (excited by the external disturbance) is observed. This is an indication of a single particle response. Furthermore, as these individual energetic particles propagate, the dust crystal is observed to crack along their path. Initially when the energy is high, these particles generate secondary energetic particles by the collisional scattering process. However, ultimately as these particles slow down they excite a collective response in the dust medium at secondary locations in a region which is undisturbed by the primary external disturbance. The condition when the cracking of the crystal stops and collective excitations get initiated has been identified quantitatively. The trailing collective primary disturbances would thus often encounter a disturbed medium with secondary and tertiary collective perturbations, thereby suffering significant modification in its propagation. It is thus clear that there is an interesting interplay (other than mere dissipation) between the single particle and collective response which governs the dynamics of any disturbance introduced in the medium.

  13. Simulation of enhanced deposition due to magnetic field alignment of ellipsoidal particles in a lung bifurcation.

    Science.gov (United States)

    Martinez, R C; Roshchenko, A; Minev, P; Finlay, W H

    2013-02-01

    Aerosolized chemotherapy has been recognized as a potential treatment for lung cancer. The challenge of providing sufficient therapeutic effects without reaching dose-limiting toxicity levels hinders the development of aerosolized chemotherapy. This could be mitigated by increasing drug-delivery efficiency with a noninvasive drug-targeting delivery method. The purpose of this study is to use direct numerical simulations to study the resulting local enhancement of deposition due to magnetic field alignment of high aspect ratio particles. High aspect ratio particles were approximated by a rigid ellipsoid with a minor diameter of 0.5 μm and fluid particle density ratio of 1,000. Particle trajectories were calculated by solving the coupled fluid particle equations using an in-house micro-macro grid finite element algorithm based on a previously developed fictitious domain approach. Particle trajectories were simulated in a morphologically realistic geometry modeling a symmetrical terminal bronchiole bifurcation. Flow conditions were steady inspiratory air flow due to typical breathing at 18 L/min. Deposition efficiency was estimated for two different cases: [1] particles aligned with the streamlines and [2] particles with fixed angular orientation simulating the magnetic field alignment of our previous in vitro study. The local enhancement factor defined as the ratio between deposition efficiency of Case [1] and Case [2] was found to be 1.43 and 3.46 for particles with an aspect ratio of 6 and 20, respectively. Results indicate that externally forcing local alignment of high aspect ratio particles can increase local deposition considerably.

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. Large Eddy Simulation of Transient Flow, Solidification, and Particle Transport Processes in Continuous-Casting Mold

    Science.gov (United States)

    Liu, Zhongqiu; Li, Linmin; Li, Baokuan; Jiang, Maofa

    2014-07-01

    The current study developed a coupled computational model to simulate the transient fluid flow, solidification, and particle transport processes in a slab continuous-casting mold. Transient flow of molten steel in the mold is calculated using the large eddy simulation. An enthalpy-porosity approach is used for the analysis of solidification processes. The transport of bubble and non-metallic inclusion inside the liquid pool is calculated using the Lagrangian approach based on the transient flow field. A criterion of particle entrapment in the solidified shell is developed using the user-defined functions of FLUENT software (ANSYS, Inc., Canonsburg, PA). The predicted results of this model are compared with the measurements of the ultrasonic testing of the rolled steel plates and the water model experiments. The transient asymmetrical flow pattern inside the liquid pool exhibits quite satisfactory agreement with the corresponding measurements. The predicted complex instantaneous velocity field is composed of various small recirculation zones and multiple vortices. The transport of particles inside the liquid pool and the entrapment of particles in the solidified shell are not symmetric. The Magnus force can reduce the entrapment ratio of particles in the solidified shell, especially for smaller particles, but the effect is not obvious. The Marangoni force can play an important role in controlling the motion of particles, which increases the entrapment ratio of particles in the solidified shell obviously.

  19. WHIZARD. Simulating multi-particle processes at LHC and ILC

    International Nuclear Information System (INIS)

    Kilian, Wolfgang; Ohl, Thorsten; Reuter, Juergen; Edinburgh Univ.; Freiburg Univ.

    2011-11-01

    We describe the universal Monte-Carlo (parton-level) event generator WHIZARD, version 2. The program automatically computes complete tree-level matrix elements, integrates them over phase space, evaluates distributions of observables, and generates unweighted partonic event samples. These are showered and hadronized by calling external codes, either automatically from within the program or via standard interfaces. There is no conceptual limit on the process complexity; using current hardware, the program has successfully been applied to hard scattering processes with up to eight particles in the final state. Matrix elements are computed as helicity amplitudes, so spin and color correlations are retained. For event generation, processes can be concatenated with full spin correlation, so factorized approximations to cascade decays are possible when complete matrix elements are not desired. The Standard Model, the MSSM, and many alternative models such as Little Higgs, anomalous couplings, or effects of extra dimensions or noncommutative SM extensions have been implemented. Using standard interfaces to parton shower and hadronization programs, WHIZARD covers physics at hadron, lepton, and photon colliders. (orig.)

  20. Nonlinear simulations of particle source effects on edge localized mode

    Energy Technology Data Exchange (ETDEWEB)

    Huang, J.; Tang, C. J. [College of Physical Science and Technology, Sichuan University, Chengdu 610065 (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Chen, S. Y., E-mail: sychen531@163.com [College of Physical Science and Technology, Sichuan University, Chengdu 610065 (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Southwestern Institute of Physics, Chengdu 610041 (China); Wang, Z. H. [Southwestern Institute of Physics, Chengdu 610041 (China)

    2015-12-15

    The effects of particle source (PS) with different intensities and located positions on Edge Localized Mode (ELM) are systematically studied with BOUT++ code. The results show the ELM size strongly decreases with increasing the PS intensity once the PS is located in the middle or bottom of the pedestal. The effects of PS on ELM depend on the located position of PS. When it is located at the top of the pedestal, peeling-ballooning (P-B) modes can extract more free energy from the pressure gradient and grow up to be a large filament at the initial crash phase and the broadening of mode spectrum can be suppressed by PS, which leads to more energy loss. When it is located in the middle or bottom of the pedestal, the extraction of free energy by P-B modes can be suppressed, and a small filament is generated. During the turbulence transport phase, the broader mode spectrum suppresses the turbulence transport when PS is located in the middle, while the zonal flow plays an important role in damping the turbulence transport when PS is located at the bottom.

  1. WHIZARD. Simulating multi-particle processes at LHC and ILC

    Energy Technology Data Exchange (ETDEWEB)

    Kilian, Wolfgang [Siegen Univ. (Germany). Theoretische Physik I; Ohl, Thorsten [Wuerzburg Univ. (Germany). Inst. fuer Theoretische Physik und Astrophysik; Reuter, Juergen [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Edinburgh Univ. (United Kingdom). School of Physics; Freiburg Univ. (Germany). Physikalisches Inst.

    2011-11-15

    We describe the universal Monte-Carlo (parton-level) event generator WHIZARD, version 2. The program automatically computes complete tree-level matrix elements, integrates them over phase space, evaluates distributions of observables, and generates unweighted partonic event samples. These are showered and hadronized by calling external codes, either automatically from within the program or via standard interfaces. There is no conceptual limit on the process complexity; using current hardware, the program has successfully been applied to hard scattering processes with up to eight particles in the final state. Matrix elements are computed as helicity amplitudes, so spin and color correlations are retained. For event generation, processes can be concatenated with full spin correlation, so factorized approximations to cascade decays are possible when complete matrix elements are not desired. The Standard Model, the MSSM, and many alternative models such as Little Higgs, anomalous couplings, or effects of extra dimensions or noncommutative SM extensions have been implemented. Using standard interfaces to parton shower and hadronization programs, WHIZARD covers physics at hadron, lepton, and photon colliders. (orig.)

  2. 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

  3. 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.

  4. Simulation of magnetic hysteresis loops and magnetic Barkhausen noise of α-iron containing nonmagnetic particles

    International Nuclear Information System (INIS)

    Li, Yi; Li, Qiulin; Liu, Wei; Xu, Ben; Hu, Shenyang; Li, Yulan

    2015-01-01

    The magnetic hysteresis loops and Barkhausen noise of a single α-iron with nonmagnetic particles are simulated to investigate into the magnetic hardening due to Cu-rich precipitates in irradiated reactor pressure vessel (RPV) steels. Phase field method basing Landau-Lifshitz-Gilbert (LLG) equation is used for this simulation. The results show that the presence of the nonmagnetic particle could result in magnetic hardening by making the nucleation of reversed domains difficult. The coercive field is found to increase, while the intensity of Barkhausen noise voltage is decreased when the nonmagnetic particle is introduced. Simulations demonstrate the impact of nucleation field of reversed domains on the magnetization reversal behavior and the magnetic properties

  5. Monte Carlo simulations of the particle transport in semiconductor detectors of fast neutrons

    International Nuclear Information System (INIS)

    Sedlačková, Katarína; Zaťko, Bohumír; Šagátová, Andrea; Nečas, Vladimír

    2013-01-01

    Several Monte Carlo all-particle transport codes are under active development around the world. In this paper we focused on the capabilities of the MCNPX code (Monte Carlo N-Particle eXtended) to follow the particle transport in semiconductor detector of fast neutrons. Semiconductor detector based on semi-insulating GaAs was the object of our investigation. As converter material capable to produce charged particles from the (n, p) interaction, a high-density polyethylene (HDPE) was employed. As the source of fast neutrons, the 239 Pu–Be neutron source was used in the model. The simulations were performed using the MCNPX code which makes possible to track not only neutrons but also recoiled protons at all interesting energies. Hence, the MCNPX code enables seamless particle transport and no other computer program is needed to process the particle transport. The determination of the optimal thickness of the conversion layer and the minimum thickness of the active region of semiconductor detector as well as the energy spectra simulation were the principal goals of the computer modeling. Theoretical detector responses showed that the best detection efficiency can be achieved for 500 μm thick HDPE converter layer. The minimum detector active region thickness has been estimated to be about 400 μm. -- Highlights: ► Application of the MCNPX code for fast neutron detector design is demonstrated. ► Simulations of the particle transport through conversion film of HDPE are presented. ► Simulations of the particle transport through detector active region are presented. ► The optimal thickness of the HDPE conversion film has been calculated. ► Detection efficiency of 0.135% was reached for 500 μm thick HDPE conversion film

  6. Nonlinear δf Simulation Studies of Intense Charged Particle Beams with Large Temperature Anisotropy

    International Nuclear Information System (INIS)

    Startsev, Edward A.; Davidson, Ronald C.; Qin, Hong

    2002-01-01

    In this paper, a 3-D nonlinear perturbative particle simulation code (BEST) [H. Qin, R.C. Davidson and W.W. Lee, Physical Review Special Topics on Accelerators and Beams 3 (2000) 084401] is used to systematically study the stability properties of intense nonneutral charged particle beams with large temperature anisotropy (T perpendicularb >> T parallelb ). The most unstable modes are identified, and their eigenfrequencies, radial mode structure, and nonlinear dynamics are determined for axisymmetric perturbations with ∂/∂θ = 0

  7. Predicting patchy particle crystals: variable box shape simulations and evolutionary algorithms.

    Science.gov (United States)

    Bianchi, Emanuela; Doppelbauer, Günther; Filion, Laura; Dijkstra, Marjolein; Kahl, Gerhard

    2012-06-07

    We consider several patchy particle models that have been proposed in literature and we investigate their candidate crystal structures in a systematic way. We compare two different algorithms for predicting crystal structures: (i) an approach based on Monte Carlo simulations in the isobaric-isothermal ensemble and (ii) an optimization technique based on ideas of evolutionary algorithms. We show that the two methods are equally successful and provide consistent results on crystalline phases of patchy particle systems.

  8. Monte Carlo 2000 Conference : Advanced Monte Carlo for Radiation Physics, Particle Transport Simulation and Applications

    CERN Document Server

    Baräo, Fernando; Nakagawa, Masayuki; Távora, Luis; Vaz, Pedro

    2001-01-01

    This book focusses on the state of the art of Monte Carlo methods in radiation physics and particle transport simulation and applications, the latter involving in particular, the use and development of electron--gamma, neutron--gamma and hadronic codes. Besides the basic theory and the methods employed, special attention is paid to algorithm development for modeling, and the analysis of experiments and measurements in a variety of fields ranging from particle to medical physics.

  9. SIMULATION OF ENERGETIC NEUTRAL ATOMS FROM SOLAR ENERGETIC PARTICLES

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Linghua [Institute of Space Physics and Applied Technology, Peking University, Beijing 100871 (China); Li, Gang [Department of Space Science and CSPAR, University of Alabama in Huntsville, Huntsville, AL 35899 (United States); Shih, Albert Y. [Solar Physics Laboratory, NASA Goddard Space Flight Center, Greenbelt, MD 20770 (United States); Lin, Robert P. [Space Sciences Laboratory, University of California, Berkeley, CA 94720-7450 (United States); Wimmer-Schweingruber, Robert F., E-mail: wanglhwang@gmail.com [Institut fuer Experimentelle und Angewandte Physik, University of Kiel, Leibnizstrasse 11, D-24118 Kiel (Germany)

    2014-10-01

    Energetic neutral atoms (ENAs) provide the only way to observe the acceleration site of coronal-mass-ejection-driven (CME-driven) shock-accelerated solar energetic particles (SEPs). In gradual SEP events, energetic protons can charge exchange with the ambient solar wind or interstellar neutrals to become ENAs. Assuming a CME-driven shock with a constant speed of 1800 km s{sup –1} and compression ratio of 3.5, propagating from 1.5 to 40 R{sub S} , we calculate the accelerated SEPs at 5-5000 keV and the resulting ENAs via various charge-exchange interactions. Taking into account the ENA losses in the interplanetary medium, we obtain the flux-time profiles of these solar ENAs reaching 1 AU. We find that the arriving ENAs at energies above ∼100 keV show a sharply peaked flux-time profile, mainly originating from the shock source below 5 R{sub S} , whereas the ENAs below ∼20 keV have a flat-top time profile, mostly originating from the source beyond 10 R{sub S} . Assuming the accelerated protons are effectively trapped downstream of the shock, we can reproduce the STEREO ENA fluence observations at ∼2-5 MeV/nucleon. We also estimate the flux of ENAs coming from the charge exchange of energetic storm protons, accelerated by the fast CME-driven shock near 1 AU, with interstellar hydrogen and helium. Our results suggest that appropriate instrumentation would be able to detect ENAs from SEPs and to even make ENA images of SEPs at energies above ∼10-20 keV.

  10. Lattice-Boltzmann Method with Dynamic Grid Refinement for Simulating Particle Deposition on a Single Fibre

    Directory of Open Access Journals (Sweden)

    Helmut Schomburg

    2013-03-01

    Full Text Available In this work a numerical approach to predict the deposition behaviour of nano-scale particles on the surface of a single fibre by resolving the resulting dendrite-like particle structures in detail is presented. The gas flow simulation is carried out by a two-dimensional Lattice-Boltzmann method, which is coupled with a Lagrangian approach for the particle motion. To decrease calculation time and system requirements the Lattice-Boltzmann model is extended to allow for local grid refinement. Because of the a priori unknown location of deposition, the simulation procedure starts on a coarse mesh which is then locally refined in a fully adaptive way in regions of accumulated particles. After each deposition the fluid flow is recalculated in order to resolve the coupling of the flow with the growing particle structures correctly. For the purpose of avoiding unphysical blocking of flow by growing particle dendrites the Lattice-Boltzmann method is extended to permeable cells in these regions using the Brinkmann equation. This extended deposition model is compared to simpler approaches, where the deposit has no retroaction on the flow or is treated as a solid structure. It is clear that the permeable model is most realistic and allows considering the particle deposition on a fibre as two-dimensional problem. Comprehensive simulations were conducted for analysing the importance of different parameters, i.e. free-stream velocity and particle diameter on the deposit structure. The results of this sensitivity analysis agree qualitatively well with former published numerical and experimental results. Finally the structure of the particle deposit was quantitatively characterised by using a modified fractal dimension.

  11. Using random walk models to simulate the vertical distribution of particles in a turbulent water column

    DEFF Research Database (Denmark)

    Visser, Andre

    1997-01-01

    Random walk simulation has the potential to be an extremely powerful tool in the investigation of turbulence in environmental processes. However, care must be taken in applying such simulations to the motion of particles in turbulent marine systems where turbulent diffusivity is commonly spatially...... are incorrect, and a simple technique that can properly simulate turbulent diffusion in the marine environment is discussed...... non-uniform. The problems associated with this nonuniformity are far from negligible and have been recognised for quite some time. However, incorrect implementations continue to appear in the Literature. In this note computer simulations are presented to illustrate how and why these implementations...

  12. Multiscale simulations of patchy particle systems combining Molecular Dynamics, Path Sampling and Green's Function Reaction Dynamics

    Science.gov (United States)

    Bolhuis, Peter

    Important reaction-diffusion processes, such as biochemical networks in living cells, or self-assembling soft matter, span many orders in length and time scales. In these systems, the reactants' spatial dynamics at mesoscopic length and time scales of microns and seconds is coupled to the reactions between the molecules at microscopic length and time scales of nanometers and milliseconds. This wide range of length and time scales makes these systems notoriously difficult to simulate. While mean-field rate equations cannot describe such processes, the mesoscopic Green's Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. The recently developed multiscale Molecular Dynamics Green's Function Reaction Dynamics (MD-GFRD) approach combines GFRD for simulating the system at the mesocopic scale where particles are far apart, with microscopic Molecular (or Brownian) Dynamics, for simulating the system at the microscopic scale where reactants are in close proximity. The association and dissociation of particles are treated with rare event path sampling techniques. I will illustrate the efficiency of this method for patchy particle systems. Replacing the microscopic regime with a Markov State Model avoids the microscopic regime completely. The MSM is then pre-computed using advanced path-sampling techniques such as multistate transition interface sampling. I illustrate this approach on patchy particle systems that show multiple modes of binding. MD-GFRD is generic, and can be used to efficiently simulate reaction-diffusion systems at the particle level, including the orientational dynamics, opening up the possibility for large-scale simulations of e.g. protein signaling networks.

  13. 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...

  14. 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.

  15. Simulation of neutron transport process, photons and charged particles within the Monte Carlo method

    International Nuclear Information System (INIS)

    Androsenko, A.A.; Androsenko, P.A.; Artamonov, S.N.; Bolonkina, G.V.; Lomtev, V.L.; Pupko, S.V.

    1991-01-01

    Description is given to the program system BRAND designed for the accurate solution of non-stationary transport equation of neutrons, photons and charged particles in the conditions of real three-dimensional geometry. An extensive set of local and non-local estimates provides an opportunity of calculating a great set of linear functionals normally being of interest in the calculation of reactors, radiation protection and experiment simulation. The process of particle interaction with substance is simulated on the basis of individual non-group data on each isotope of the composition. 24 refs

  16. 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

  17. Global Hybrid Simulations of Energetic Particle-driven Modes in Toroidal Plasmas

    International Nuclear Information System (INIS)

    Fu, G.Y.; Breslau, J.; Fredrickson, E.; Park, W.; Strauss, H.R.

    2004-01-01

    Global hybrid simulations of energetic particle-driven MHD modes have been carried out for tokamaks and spherical tokamaks using the hybrid code M3D. The numerical results for the National Spherical Tokamak Experiments (NSTX) show that Toroidal Alfven Eigenmodes are excited by beam ions with their frequencies consistent with the experimental observations. Nonlinear simulations indicate that the n=2 mode frequency chirps down as the mode moves out radially. For ITER, it is shown that the alpha-particle effects are strongly stabilizing for internal kink mode when central safety factor q(0) is sufficiently close to unity. However, the elongation of ITER plasma shape reduces the stabilization significantly

  18. Particle-in-Cell Code BEAMPATH for Beam Dynamics Simulations in Linear Accelerators and Beamlines

    International Nuclear Information System (INIS)

    Batygin, Y.

    2004-01-01

    A code library BEAMPATH for 2 - dimensional and 3 - dimensional space charge dominated beam dynamics study in linear particle accelerators and beam transport lines is developed. The program is used for particle-in-cell simulation of axial-symmetric, quadrupole-symmetric and z-uniform beams in a channel containing RF gaps, radio-frequency quadrupoles, multipole lenses, solenoids and bending magnets. The programming method includes hierarchical program design using program-independent modules and a flexible combination of modules to provide the most effective version of the structure for every specific case of simulation. Numerical techniques as well as the results of beam dynamics studies are presented

  19. Initial particle loadings for a nonuniform simulation plasma in a magnetic field

    International Nuclear Information System (INIS)

    Naitou, Hiroshi; Kamimura, Tetsuo; Tokuda, Sinji.

    1978-09-01

    Improved methods for initially loading particles in a magnetized simulation plasma with nonuniform density and temperature distributions are proposed. In the usual guiding center loading (GCL), a charge separation coming from finite Larmor radius effects remains due to the difference between the guiding center density and the actual density. The modified guiding center loading (MGCL) presented here eliminates the electric field so generated and can be used for arbitrary density and temperature profiles. Some applications of these methods to actual simulations are given for comparison. The significance of these methods of initial particle loadings is also discussed. (author)

  20. Particle-in-Cell Code BEAMPATH for Beam Dynamics Simulations in Linear Accelerators and Beamlines

    Energy Technology Data Exchange (ETDEWEB)

    Batygin, Y.

    2004-10-28

    A code library BEAMPATH for 2 - dimensional and 3 - dimensional space charge dominated beam dynamics study in linear particle accelerators and beam transport lines is developed. The program is used for particle-in-cell simulation of axial-symmetric, quadrupole-symmetric and z-uniform beams in a channel containing RF gaps, radio-frequency quadrupoles, multipole lenses, solenoids and bending magnets. The programming method includes hierarchical program design using program-independent modules and a flexible combination of modules to provide the most effective version of the structure for every specific case of simulation. Numerical techniques as well as the results of beam dynamics studies are presented.

  1. Electromagnetic Computation and Visualization of Transmission Particle Model and Its Simulation Based on GPU

    Directory of Open Access Journals (Sweden)

    Yingnian Wu

    2014-01-01

    Full Text Available Electromagnetic calculation plays an important role in both military and civic fields. Some methods and models proposed for calculation of electromagnetic wave propagation in a large range bring heavy burden in CPU computation and also require huge amount of memory. Using the GPU to accelerate computation and visualization can reduce the computational burden on the CPU. Based on forward ray-tracing method, a transmission particle model (TPM for calculating electromagnetic field is presented to combine the particle method. The movement of a particle obeys the principle of the propagation of electromagnetic wave, and then the particle distribution density in space reflects the electromagnetic distribution status. The algorithm with particle transmission, movement, reflection, and diffraction is described in detail. Since the particles in TPM are completely independent, it is very suitable for the parallel computing based on GPU. Deduction verification of TPM with the electric dipole antenna as the transmission source is conducted to prove that the particle movement itself represents the variation of electromagnetic field intensity caused by diffusion. Finally, the simulation comparisons are made against the forward and backward ray-tracing methods. The simulation results verified the effectiveness of the proposed method.

  2. Scaling Properties of Particle Density Fields Formed in Simulated Turbulent Flows

    Science.gov (United States)

    Hogan, Robert C.; Cuzzi, Jeffrey N.; Dobrovolskis, Anthony R.; DeVincenzi, Donald (Technical Monitor)

    1998-01-01

    Direct numerical simulations (DNS) of particle concentrations in fully developed 3D turbulence were carried out in order to study the nonuniform structure of the particle density field. Three steady-state turbulent fluid fields with Taylor microscale Reynolds numbers (Re(sub lambda)) of 40, 80 and 140 were generated by solving the Navier-Stokes equations with pseudospectral methods. Large scale forcing was used to drive the turbulence and maintain temporal stationarity. The response of the particles to the fluid was parameterized by the particle Stokes number St, defined as the ratio of the particle's stopping time to the mean period of eddies on the Kolmogorov scale (eta). In this paper, we consider only passive particles optimally coupled to these eddies (St approx. = 1) because of their tendency to concentrate more than particles with lesser or greater St values. The trajectories of up to 70 million particles were tracked in the equilibrated turbulent flows until the particle concentration field reached a statistically stationary state. The nonuniform structure of the concentration fields was characterized by the multifractal singularity spectrum, f(alpha), derived from measures obtained after binning particles into cells ranging from 2(eta) to 15(eta) in size. We observed strong systematic variations of f(alpha) across this scale range in all three simulations and conclude that the particle concentration field is not statistically self similar across the scale range explored. However, spectra obtained at the 2(eta), 4(eta), and 8(eta) scales of each flow case were found to be qualitatively similar. This result suggests that the local structure of the particle concentration field may be flow-Independent. The singularity spectra found for 2n-sized cells were used to predict concentration distributions in good agreement with those obtained directly from the particle data. This Singularity spectrum has a shape similar to the analogous spectrum derived for the

  3. Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Diamond, P.H.; Lin, Z.; Wang, W.; Horton, W.; Klasky, S.; Decyk, V.; Ma, K.-L.; Chames, J.; Adams, M.

    2011-09-21

    The three-year project GPS-TTBP resulted in over 152 publications and 135 presentations. This summary focuses on the scientific progress made by the project team. A major focus of the project was on the physics intrinsic rotation in tokamaks. Progress included the first ever flux driven study of net intrinsic spin-up, mediated by boundary effects (in collaboration with CPES), detailed studies of the microphysics origins of the Rice scaling, comparative studies of symmetry breaking mechanisms, a pioneering study of intrinsic torque driven by trapped electron modes, and studies of intrinsic rotation generation as a thermodynamic engine. Validation studies were performed with C-Mod, DIII-D and CSDX. This work resulted in very successful completion of the FY2010 Theory Milestone Activity for OFES, and several prominent papers of the 2008 and 2010 IAEA Conferences. A second major focus was on the relation between zonal flow formation and transport non-locality. This culminated in the discovery of the ExB staircase - a conceptually new phenomenon. This also makes useful interdisciplinary contact with the physics of the PV staircase, well-known in oceans and atmospheres. A third topic where progress was made was in the simulation and theory of turbulence spreading. This work, now well cited, is important for understanding the dynamics of non-locality in turbulent transport. Progress was made in studies of conjectured non-diffusive transport in trapped electron turbulence. Pioneering studies of ITB formation, coupling to intrinsic rotation and hysteresis were completed. These results may be especially significant for future ITER operation. All told, the physics per dollar performance of this project was quite good. The intense focus was beneficial and SciDAC resources were essential to its success.

  4. Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas

    International Nuclear Information System (INIS)

    Diamond, P.H.; Lin, Z.; Wang, W.; Horton, W.; Klasky, S.; Decyk, V.; Ma, K.-L.; Chames, J.; Adams, M.

    2011-01-01

    The three-year project GPS-TTBP resulted in over 152 publications and 135 presentations. This summary focuses on the scientific progress made by the project team. A major focus of the project was on the physics intrinsic rotation in tokamaks. Progress included the first ever flux driven study of net intrinsic spin-up, mediated by boundary effects (in collaboration with CPES), detailed studies of the microphysics origins of the Rice scaling, comparative studies of symmetry breaking mechanisms, a pioneering study of intrinsic torque driven by trapped electron modes, and studies of intrinsic rotation generation as a thermodynamic engine. Validation studies were performed with C-Mod, DIII-D and CSDX. This work resulted in very successful completion of the FY2010 Theory Milestone Activity for OFES, and several prominent papers of the 2008 and 2010 IAEA Conferences. A second major focus was on the relation between zonal flow formation and transport non-locality. This culminated in the discovery of the ExB staircase - a conceptually new phenomenon. This also makes useful interdisciplinary contact with the physics of the PV staircase, well-known in oceans and atmospheres. A third topic where progress was made was in the simulation and theory of turbulence spreading. This work, now well cited, is important for understanding the dynamics of non-locality in turbulent transport. Progress was made in studies of conjectured non-diffusive transport in trapped electron turbulence. Pioneering studies of ITB formation, coupling to intrinsic rotation and hysteresis were completed. These results may be especially significant for future ITER operation. All told, the physics per dollar performance of this project was quite good. The intense focus was beneficial and SciDAC resources were essential to its success.

  5. Particle-in-cell simulations of plasma accelerators and electron-neutral collisions

    Directory of Open Access Journals (Sweden)

    David L. Bruhwiler

    2001-10-01

    Full Text Available We present 2D simulations of both beam-driven and laser-driven plasma wakefield accelerators, using the object-oriented particle-in-cell code XOOPIC, which is time explicit, fully electromagnetic, and capable of running on massively parallel supercomputers. Simulations of laser-driven wakefields with low \\(∼10^{16} W/cm^{2}\\ and high \\(∼10^{18} W/cm^{2}\\ peak intensity laser pulses are conducted in slab geometry, showing agreement with theory and fluid simulations. Simulations of the E-157 beam wakefield experiment at the Stanford Linear Accelerator Center, in which a 30 GeV electron beam passes through 1 m of preionized lithium plasma, are conducted in cylindrical geometry, obtaining good agreement with previous work. We briefly describe some of the more significant modifications to XOOPIC required by this work, and summarize the issues relevant to modeling relativistic electron-neutral collisions in a particle-in-cell code.

  6. An optimization method of relativistic backward wave oscillator using particle simulation and genetic algorithms

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Zaigao; Wang, Jianguo [Key Laboratory for Physical Electronics and Devices of the Ministry of Education, Xi' an Jiaotong University, Xi' an, Shaanxi 710049 (China); Northwest Institute of Nuclear Technology, P.O. Box 69-12, Xi' an, Shaanxi 710024 (China); Wang, Yue; Qiao, Hailiang; Zhang, Dianhui [Northwest Institute of Nuclear Technology, P.O. Box 69-12, Xi' an, Shaanxi 710024 (China); Guo, Weijie [Key Laboratory for Physical Electronics and Devices of the Ministry of Education, Xi' an Jiaotong University, Xi' an, Shaanxi 710049 (China)

    2013-11-15

    Optimal design method of high-power microwave source using particle simulation and parallel genetic algorithms is presented in this paper. The output power, simulated by the fully electromagnetic particle simulation code UNIPIC, of the high-power microwave device is given as the fitness function, and the float-encoding genetic algorithms are used to optimize the high-power microwave devices. Using this method, we encode the heights of non-uniform slow wave structure in the relativistic backward wave oscillators (RBWO), and optimize the parameters on massively parallel processors. Simulation results demonstrate that we can obtain the optimal parameters of non-uniform slow wave structure in the RBWO, and the output microwave power enhances 52.6% after the device is optimized.

  7. Realistic simulations of a cyclotron spiral inflector within a particle-in-cell framework

    Science.gov (United States)

    Winklehner, Daniel; Adelmann, Andreas; Gsell, Achim; Kaman, Tulin; Campo, Daniela

    2017-12-01

    We present an upgrade to the particle-in-cell ion beam simulation code opal that enables us to run highly realistic simulations of the spiral inflector system of a compact cyclotron. This upgrade includes a new geometry class and field solver that can handle the complicated boundary conditions posed by the electrode system in the central region of the cyclotron both in terms of particle termination, and calculation of self-fields. Results are benchmarked against the analytical solution of a coasting beam. As a practical example, the spiral inflector and the first revolution in a 1 MeV /amu test cyclotron, located at Best Cyclotron Systems, Inc., are modeled and compared to the simulation results. We find that opal can now handle arbitrary boundary geometries with relative ease. Simulated injection efficiencies and beam shape compare well with measured efficiencies and a preliminary measurement of the beam distribution after injection.

  8. 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++.

  9. Friction between Two Brownian Particles in a Lennard-Jones Solvent: A Molecular Dynamics Simulation Study

    International Nuclear Information System (INIS)

    Lee, Song Hi

    2010-01-01

    We presented a molecular dynamics (MD) simulation study of friction behavior between two very massive Brownian particles (BPs) oriented along the z axis with BP centers at -R 12 /2 and R 12 /2 in a Lennard-Jones solvent as a function of the inter-particle separation, R 12 . In order to fix the BPs in space an MD simulation method with the mass of the BP as 10 90 g/mol was employed in which the total momentum of the system was conserved. The cross friction coefficients of x- and y-components are nearly insensitive to R 12 but that of z-component varies with R 12 in good accord with the simple hydrodynamic approximation. On the other hand, the self-friction coefficients are estimated as a very small difference from the single particle friction coefficients, ξ 0 , at all inter-particle separations which agrees with the simple hydrodynamic approximation. Consequently ξ (-) xx is nearly independent of R 12 and equal to its asymptotic value of twice the single particle friction coefficient, and the other relative friction, ξ (-) zz , is in good agreement with the simple hydrodynamic approximation. Molecular theory of Brownian motion of a single heavy particle in a fluid had received a considerable attention in earlier years. After molecular dynamics (MD) simulation technique was utilized, this subject has been widely studied by a variety of MD simulation methods. The common issues here were about the long time behavior of the force and velocity autocorrelation functions, the system size dependent friction coefficient of a massive Brownian particle, and test of the Stokes-Einstein law

  10. Artificial cooling due to quiet injection in bounded plasma particle simulations

    International Nuclear Information System (INIS)

    Lawson, W.S.

    1988-01-01

    An explanation is proposed for an artificial cooling effect seen in electrostatic particle-in-cell plasma simulations. The effect hinges on heat transport from the trapped electrons to fluctuations of the electric field, which are kept at a sub-thermal level through the continuous ''quiet'' injection of passing electrons. Further simulations are done which test and support the explanation. copyright 1988 Academic Press, Inc

  11. Influence of lubrication forces in direct numerical simulations of particle-laden flows

    Science.gov (United States)

    Maitri, Rohit; Peters, Frank; Padding, Johan; Kuipers, Hans

    2016-11-01

    Accurate numerical representation of particle-laden flows is important for fundamental understanding and optimizing the complex processes such as proppant transport in fracking. Liquid-solid flows are fundamentally different from gas-solid flows because of lower density ratios (solid to fluid) and non-negligible lubrication forces. In this interface resolved model, fluid-solid coupling is achieved by incorporating the no-slip boundary condition implicitly at particle's surfaces by means of an efficient second order ghost-cell immersed boundary method. A fixed Eulerian grid is used for solving the Navier-Stokes equations and the particle-particle interactions are implemented using the soft sphere collision and sub-grid scale lubrication model. Due to the range of influence of lubrication force on a smaller scale than the grid size, it is important to implement the lubrication model accurately. In this work, different implementations of the lubrication model on particle dynamics are studied for various flow conditions. The effect of a particle surface roughness on lubrication force and the particle transport is also investigated. This study is aimed at developing a validated methodology to incorporate lubrication models in direct numerical simulation of particle laden flows. This research is supported from Grant 13CSER014 of the Foundation for Fundamental Research on Matter (FOM), which is part of the Netherlands Organisation for Scientific Research (NWO).

  12. 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

  13. 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

  14. Large Eddy Simulation of Turbulence Modification and Particle Dispersion in a Fully-Developed Pipe Flow

    Science.gov (United States)

    Rani, Sarma; Pratap Vanka, Surya

    1999-11-01

    A LES study of the modification of turbulence in a fully-developed turbulent pipe flow by dispersed heavy particles at Re_τ = 360 is presented. A 64 (radial) x 64 (azimuthal) x 128 (axial) grid has been used. An Eulerian-Lagrangian approach has been used for treating the continuous and the dispersed phases respectively. The particle equation of motion included only the drag force. Three different LES models are used in the continuous fluid simulation: (i) A “No-Model” LES (coarse-grid DNS) (ii) Smagorinsky’s model and (iii) Schumann’s model . The motivation behind employing the Schumann’s model is to study the impact of sub-grid-scale fluctuations on the particle motion and their (SGS fluctuations) modulation, in turn, by the particles. The effect of particles on fluid turbulence is investigated by tracking 100000 particles of different diameters. Our studies confirm the preferential concentration of particles in the near wall region. It is observed that the inclusion of two-way coupling reduces the preferential concentration of particles. In addition, it was found that two-way coupling attenuates the fluid turbulence. However, we expect the above trends to differ depending upon the particle diameter, volumetric and mass fractions. The effect of SGS fluctuations on the particle dispersion and turbulence modulation is also being investigated. Other relevant statistics for the continuous and the dispersed phases are collected for the cases of one-way and two-way coupling. These statistics are compared to study the modulation of turbulence by the particles.

  15. Pseudo-random number generation for Brownian Dynamics and Dissipative Particle Dynamics simulations on GPU devices

    International Nuclear Information System (INIS)

    Phillips, Carolyn L.; Anderson, Joshua A.; Glotzer, Sharon C.

    2011-01-01

    Highlights: → Molecular Dynamics codes implemented on GPUs have achieved two-order of magnitude computational accelerations. → Brownian Dynamics and Dissipative Particle Dynamics simulations require a large number of random numbers per time step. → We introduce a method for generating small batches of pseudorandom numbers distributed over many threads of calculations. → With this method, Dissipative Particle Dynamics is implemented on a GPU device without requiring thread-to-thread communication. - Abstract: Brownian Dynamics (BD), also known as Langevin Dynamics, and Dissipative Particle Dynamics (DPD) are implicit solvent methods commonly used in models of soft matter and biomolecular systems. The interaction of the numerous solvent particles with larger particles is coarse-grained as a Langevin thermostat is applied to individual particles or to particle pairs. The Langevin thermostat requires a pseudo-random number generator (PRNG) to generate the stochastic force applied to each particle or pair of neighboring particles during each time step in the integration of Newton's equations of motion. In a Single-Instruction-Multiple-Thread (SIMT) GPU parallel computing environment, small batches of random numbers must be generated over thousands of threads and millions of kernel calls. In this communication we introduce a one-PRNG-per-kernel-call-per-thread scheme, in which a micro-stream of pseudorandom numbers is generated in each thread and kernel call. These high quality, statistically robust micro-streams require no global memory for state storage, are more computationally efficient than other PRNG schemes in memory-bound kernels, and uniquely enable the DPD simulation method without requiring communication between threads.

  16. Modeling and simulation of viscoelastic biological particles' 3D manipulation using atomic force microscopy

    Science.gov (United States)

    Korayem, M. H.; Habibi Sooha, Y.; Rastegar, Z.

    2018-05-01

    Manipulation of the biological particles by atomic force microscopy is used to transfer these particles inside body's cells, diagnosis and destruction of the cancer cells and drug delivery to damaged cells. According to the impossibility of simultaneous observation of this process, the importance of modeling and simulation can be realized. The contact of the tip with biological particle is important during manipulation, therefore, the first step of the modeling is choosing appropriate contact model. Most of the studies about contact between atomic force microscopy and biological particles, consider the biological particle as an elastic material. This is not an appropriate assumption because biological cells are basically soft and this assumption ignores loading history. In this paper, elastic and viscoelastic JKR theories were used in modeling and simulation of the 3D manipulation for three modes of tip-particle sliding, particle-substrate sliding and particle-substrate rolling. Results showed that critical force and time in motion modes (sliding and rolling) for two elastic and viscoelastic states are very close but these magnitudes were lower in the viscoelastic state. Then, three friction models, Coulomb, LuGre and HK, were used for tip-particle sliding mode in the first phase of manipulation to make results closer to reality. In both Coulomb and LuGre models, critical force and time are very close for elastic and viscoelastic states but in general critical force and time prediction of HK model was higher than LuGre and the LuGre model itself had higher prediction than Coulomb.

  17. Modeling Fragment Simulating Projectile Penetration into Steel Plates Using Finite Elements and Meshfree Particles

    Directory of Open Access Journals (Sweden)

    James O’Daniel

    2011-01-01

    Full Text Available Simulating fragment penetration into steel involves complicated modeling of severe behavior of the materials through multiple phases of response. Penetration of a fragment-like projectile was simulated using finite element (FE and meshfree particle formulations. Extreme deformation and failure of the material during the penetration event were modeled with several approaches to evaluate each as to how well it represents the actual physics of the material and structural response. A steel Fragment Simulating Projectile (FSP – designed to simulate a fragment of metal from a weapon casing – was simulated for normal impact into a flat square plate. A range of impact velocities was used to examine levels of exit velocity ranging from relatively small to one on the same level as the impact velocity. The numerical code EPIC, used for all the simulations presented herein, contains the element and particle formulations, as well as the explicit methodology and constitutive models needed to perform these simulations. These simulations were compared against experimental data, evaluating the damage caused to the projectile and the target plates, as well as comparing the residual velocity when the projectile perforated the target.

  18. DEM simulation of particle mixing for optimizing the overcoating drum in HTR fuel fabrication

    Science.gov (United States)

    Liu, Malin; Lu, Zhengming; Liu, Bing; Shao, Youlin

    2013-06-01

    The rotating drum was used for overcoating coated fuel particles in HTR fuel fabrication process. All the coated particles should be adhered to equal amount of graphite powder, which means that the particle should be mixed quickly in both radial and axial directions. This paper investigated the particle flow dynamics and mixing behavior in different regimes using the discrete element method (DEM). By varying the rotation speed, different flow regimes such as slumping, rolling, cascading, cataracting, centrifuging were produced. The mixing entropy based on radial and axial grid was introduced to describe the radial and axial mixing behaviors. From simulation results, it was found that the radial mixing can be achieved in the cascading regime more quickly than the slumping, rolling and centrifuging regimes, but the traditional rotating drum without internal components can not achieve the requirements of axial mixing and should be improved. Three different structures of internal components are proposed and simulated. The new V-shaped deflectors were found to achieve a quick axial mixing behavior and uniform axial distribution in the rotating drum based on simulation results. At last, the superiority was validated by experimental results, and the new V-shaped deflectors were used in the industrial production of the overcoating coated fuel particles in HTR fuel fabrication process.

  19. 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.

  20. 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