Direct Numerical Simulation of Fluid Flow and Mass Transfer in Particle Clusters

PubMed Central

2018-01-01

In this paper, an efficient ghost-cell based immersed boundary method is applied to perform direct numerical simulation (DNS) of mass transfer problems in particle clusters. To be specific, a nine-sphere cuboid cluster and a random-generated spherical cluster consisting of 100 spheres are studied. In both cases, the cluster is composed of active catalysts and inert particles, and the mutual influence of particles on their mass transfer performance is studied. To simulate active catalysts the Dirichlet boundary condition is imposed at the external surface of spheres, while the zero-flux Neumann boundary condition is applied for inert particles. Through our studies, clustering is found to have negative influence on the mass transfer performance, which can be then improved by dilution with inert particles and higher Reynolds numbers. The distribution of active/inert particles may lead to large variations of the cluster mass transfer performance, and individual particle deep inside the cluster may possess a high Sherwood number. PMID:29657359

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

NASA Astrophysics Data System (ADS)

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.

Simulation of Helical Flow Hydrodynamics in Meanders and Advection-Turbulent Diffusion Using Smoothed Particle Hydrodynamics

NASA Astrophysics Data System (ADS)

Gusti, T. P.; Hertanti, D. R.; Bahsan, E.; Soeryantono, H.

2013-12-01

Particle-based numerical methods, such as Smoothed Particle Hydrodynamics (SPH), may be able to simulate some hydrodynamic and morphodynamic behaviors better than grid-based numerical methods. This study simulates hydrodynamics in meanders and advection and turbulent diffusion in straight river channels using Microsoft Excel and Visual Basic. The simulators generate three-dimensional data for hydrodynamics and one-dimensional data for advection-turbulent diffusion. Fluid at rest, sloshing, and helical flow are simulated in the river meanders. Spill loading and step loading are done to simulate concentration patterns associated with advection-turbulent diffusion. Results indicate that helical flow is formed due to disturbance in morphology and particle velocity in the stream and the number of particles does not have a significant effect on the pattern of advection-turbulent diffusion concentration.

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

NASA Astrophysics Data System (ADS)

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.

3D Multispecies Nonlinear Perturbative Particle Simulation of Intense Nonneutral Particle Beams (Research supported by the Department of Energy and the Short Pulse Spallation Source Project and LANSCE Division of LANL.)

NASA Astrophysics Data System (ADS)

Qin, Hong; Davidson, Ronald C.; Lee, W. Wei-Li

1999-11-01

The Beam Equilibrium Stability and Transport (BEST) code, a 3D multispecies nonlinear perturbative particle simulation code, has been developed to study collective effects in intense charged particle beams described self-consistently by the Vlasov-Maxwell equations. A Darwin model is adopted for transverse electromagnetic effects. As a 3D multispecies perturbative particle simulation code, it provides several unique capabilities. Since the simulation particles are used to simulate only the perturbed distribution function and self-fields, the simulation noise is reduced significantly. The perturbative approach also enables the code to investigate different physics effects separately, as well as simultaneously. The code can be easily switched between linear and nonlinear operation, and used to study both linear stability properties and nonlinear beam dynamics. These features, combined with 3D and multispecies capabilities, provides an effective tool to investigate the electron-ion two-stream instability, periodically focused solutions in alternating focusing fields, and many other important problems in nonlinear beam dynamics and accelerator physics. Applications to the two-stream instability are presented.

Particle-in-cell simulation study on halo formation in anisotropic beams

NASA Astrophysics Data System (ADS)

Ikegami, Masanori

2000-11-01

In a recent paper (M. Ikegami, Nucl. Instr. and Meth. A 435 (1999) 284), we investigated halo formation processes in transversely anisotropic beams based on the particle-core model. The effect of simultaneous excitation of two normal modes of core oscillation, i.e., high- and low-frequency modes, was examined. In the present study, self-consistent particle simulations are performed to confirm the results obtained in the particle-core analysis. In these simulations, it is confirmed that the particle-core analysis can predict the halo extent accurately even in anisotropic situations. Furthermore, we find that the halo intensity is enhanced in some cases where two normal modes of core oscillation are simultaneously excited as expected in the particle-core analysis. This result is of practical importance because pure high-frequency mode oscillation has frequently been assumed in preceding halo studies. The dependence of halo intensity on the 2:1 fixed point locations is also discussed.

Theoretical study of a molecular turbine.

PubMed

Perez-Carrasco, R; Sancho, J M

2013-10-01

We present an analytic and stochastic simulation study of a molecular engine working with a flux of particles as a turbine. We focus on the physical observables of velocity, flux, power, and efficiency. The control parameters are the external conservative force and the particle densities. We revise a simpler previous study by using a more realistic model containing multiple equidistant vanes complemented by stochastic simulations of the particles and the turbine. Here we show that the effect of the thermal fluctuations into the flux and the efficiency of these nanometric devices are relevant to the working scale of the system. The stochastic simulations of the Brownian motion of the particles and turbine support the simplified analytical calculations performed.

On magnetic field amplification and particle acceleration near non-relativistic collisionless shocks: Particles in MHD Cells simulations

NASA Astrophysics Data System (ADS)

Casse, F.; van Marle, A. J.; Marcowith, A.

2018-01-01

We present simulations of magnetized astrophysical shocks taking into account the interplay between the thermal plasma of the shock and supra-thermal particles. Such interaction is depicted by combining a grid-based magneto-hydrodynamics description of the thermal fluid with particle-in-cell techniques devoted to the dynamics of supra-thermal particles. This approach, which incorporates the use of adaptive mesh refinement features, is potentially a key to simulate astrophysical systems on spatial scales that are beyond the reach of pure particle-in-cell simulations. We consider non-relativistic super-Alfénic shocks with various magnetic field obliquity. We recover all the features from previous studies when the magnetic field is parallel to the normal to the shock. In contrast with previous particle-in-cell and hybrid simulations, we find that particle acceleration and magnetic field amplification also occur when the magnetic field is oblique to the normal to the shock but on larger timescales than in the parallel case. We show that in our oblique shock simulations the streaming of supra-thermal particles induces a corrugation of the shock front. Such oscillations of both the shock front and the magnetic field then locally helps the particles to enter the upstream region and to initiate a non-resonant streaming instability and finally to induce diffuse particle acceleration.

Direct Numerical Simulations of Particle-Laden Turbulent Channel Flow

NASA Astrophysics Data System (ADS)

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.

CHAMBER SIMULATION OF FINE PARTICLE PENETRATION INTO HOUSES

EPA Science Inventory

the paper discusses chamber simulation of fine particle penetration into houses. (NOTE: A number of recent studies have shown a correlation of negative health effects with increases in outdoor fine particles. Since people spend up to 90% of their time indoors, the relationship be...

Effect of Particle Shape on Mechanical Behaviors of Rocks: A Numerical Study Using Clumped Particle Model

PubMed Central

Rong, Guan; Liu, Guang; Zhou, Chuang-bing

2013-01-01

Since rocks are aggregates of mineral particles, the effect of mineral microstructure on macroscopic mechanical behaviors of rocks is inneglectable. Rock samples of four different particle shapes are established in this study based on clumped particle model, and a sphericity index is used to quantify particle shape. Model parameters for simulation in PFC are obtained by triaxial compression test of quartz sandstone, and simulation of triaxial compression test is then conducted on four rock samples with different particle shapes. It is seen from the results that stress thresholds of rock samples such as crack initiation stress, crack damage stress, and peak stress decrease with the increasing of the sphericity index. The increase of sphericity leads to a drop of elastic modulus and a rise in Poisson ratio, while the decreasing sphericity usually results in the increase of cohesion and internal friction angle. Based on volume change of rock samples during simulation of triaxial compression test, variation of dilation angle with plastic strain is also studied. PMID:23997677

Effect of particle shape on mechanical behaviors of rocks: a numerical study using clumped particle model.

PubMed

Rong, Guan; Liu, Guang; Hou, Di; Zhou, Chuang-Bing

2013-01-01

Since rocks are aggregates of mineral particles, the effect of mineral microstructure on macroscopic mechanical behaviors of rocks is inneglectable. Rock samples of four different particle shapes are established in this study based on clumped particle model, and a sphericity index is used to quantify particle shape. Model parameters for simulation in PFC are obtained by triaxial compression test of quartz sandstone, and simulation of triaxial compression test is then conducted on four rock samples with different particle shapes. It is seen from the results that stress thresholds of rock samples such as crack initiation stress, crack damage stress, and peak stress decrease with the increasing of the sphericity index. The increase of sphericity leads to a drop of elastic modulus and a rise in Poisson ratio, while the decreasing sphericity usually results in the increase of cohesion and internal friction angle. Based on volume change of rock samples during simulation of triaxial compression test, variation of dilation angle with plastic strain is also studied.

The Million-Body Problem: Particle Simulations in Astrophysics

ScienceCinema

Rasio, Fred

2018-05-21

Computer simulations using particles play a key role in astrophysics. They are widely used to study problems across the entire range of astrophysical scales, from the dynamics of stars, gaseous nebulae, and galaxies, to the formation of the largest-scale structures in the universe. The 'particles' can be anything from elementary particles to macroscopic fluid elements, entire stars, or even entire galaxies. Using particle simulations as a common thread, this talk will present an overview of computational astrophysics research currently done in our theory group at Northwestern. Topics will include stellar collisions and the gravothermal catastrophe in dense star clusters.

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

NASA Astrophysics Data System (ADS)

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.

Simulation of particle motion in a closed conduit validated against experimental data

NASA Astrophysics Data System (ADS)

Dolanský, Jindřich

2015-05-01

Motion of a number of spherical particles in a closed conduit is examined by means of both simulation and experiment. The bed of the conduit is covered by stationary spherical particles of the size of the moving particles. The flow is driven by experimentally measured velocity profiles which are inputs of the simulation. Altering input velocity profiles generates various trajectory patterns. The lattice Boltzmann method (LBM) based simulation is developed to study mutual interactions of the flow and the particles. The simulation enables to model both the particle motion and the fluid flow. The entropic LBM is employed to deal with the flow characterized by the high Reynolds number. The entropic modification of the LBM along with the enhanced refinement of the lattice grid yield an increase in demands on computational resources. Due to the inherently parallel nature of the LBM it can be handled by employing the Parallel Computing Toolbox (MATLAB) and other transformations enabling usage of the CUDA GPU computing technology. The trajectories of the particles determined within the LBM simulation are validated against data gained from the experiments. The compatibility of the simulation results with the outputs of experimental measurements is evaluated. The accuracy of the applied approach is assessed and stability and efficiency of the simulation is also considered.

Molecular simulation investigation of the nanorheology of an entangled polymer melt

NASA Astrophysics Data System (ADS)

Karim, Mir; Khare, Rajesh; Indei, Tsutomu; Schieber, Jay

2014-03-01

Knowledge of the ``local rheology'' is important for viscoelastic systems that contain significant structural and dynamic heterogeneities, such as cellular and extra-cellular crowded environments. For homogeneous viscoelastic media, a study of probe particle motion provides information on the microstructural evolution of the medium in response to the probe particle motion. Over the last two decades, probe particle rheology has emerged as a leading experimental technique for capturing local rheology of complex fluids. In recent work [M. Karim, S. C. Kohale, T. Indei, J. D. Schieber, and R. Khare, Phys. Rev. E86, 051501 (2012)], we showed that this approach can be used in molecular dynamics (MD) simulations to study the nanoscale viscoelastic properties of an unentangled polymer melt; an important conclusion of that work was that medium and particle inertia play a crucial role in analysis of the particle rheology simulation data. MD simulations have a natural advantage that they enable study of deformation and dynamics over a small length scale around the moving probe particle. In this work, the approach is extended to compare the motion of a nanoscale probe in melts of entangled and unentangled chains. The simulations will be used to elucidate the differences between the local responses of these media to the probe particle motion. In particular, results will be presented for the differences in the resultant velocity and stress fields as well as any possible structural asymmetry developed around the moving probe particle in the entangled and unentangled cases.

The Role of Fluid Compression in Particle Energization during Magnetic Reconnection

NASA Astrophysics Data System (ADS)

Li, X.; Guo, F.; Li, H.; Li, S.

2017-12-01

Theories of particle transport and acceleration have shown that fluid compression is the leading mechanism for particle energization. However, the role of compression in particle energization during magnetic reconnection is unclear. We present a cluster of studies to clarify and show the effect of fluid compression in accelerating particles to high energies during magnetic reconnection. Using fully kinetic reconnection simulations, we show that fluid compression is the leading mechanism for high-energy particle energization. We find that the compressional energization is more important in a low-beta plasma or in a reconnection layer with a weak guide field (the magnetic field component perpendicular to the reconnecting magnetic field), which are relevant to solar flares. Our analysis on 3D kinetic simulations shows that the self-generated turbulence scatters particles and enhances the particle diffusion processes in the acceleration regions. Based on these results, we then study large-scale reconnection acceleration by solving the particle transport equation in a large-scale reconnection layer evolved with MHD simulations. Due to the compressional effect, particles are accelerated to high energies and develop power-law energy distributions. This study clarifies the nature of particle acceleration in reconnection layer and is important to understand particle energization during large-scale acceleration such as solar flares.

A Coulomb collision algorithm for weighted particle simulations

NASA Technical Reports Server (NTRS)

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.

The role of fluid compression in energy conversion and particle energization during magnetic reconnection

NASA Astrophysics Data System (ADS)

Li, X.; Guo, F.; Li, G.; Li, H.

2016-12-01

Theories of particle transport and acceleration have shown that fluid compression is the leading mechanism for particle acceleration and plasma energization. However, the role of compression in particle acceleration during magnetic reconnection is unclear. We use two approaches to study this issue. First, using fully kinetic simulations, we quantitatively calculate the effect of compression in energy conversion and particle energization during magnetic reconnection for a range of plasma beta and guide field. We show that compression has an important contribution for the energy conversion between the bulk kinetic energy and the internal energy when the guide field is smaller than the reconnecting component. Based on this result, we then study the large-scale reconnection acceleration by solving the Parker's transport equation in a background reconnecting flow provided by MHD simulations. Due to the compression effect, the simulations suggest fast particle acceleration to high energies in the reconnection layer. This study clarifies the nature of particle acceleration in reconnection layer, and may be important to understand particle acceleration and plasma energization during solar flares.

Numerical simulation support to the ESA/THOR mission

NASA Astrophysics Data System (ADS)

Valentini, F.; Servidio, S.; Perri, S.; Perrone, D.; De Marco, R.; Marcucci, M. F.; Daniele, B.; Bruno, R.; Camporeale, E.

2016-12-01

THOR is a spacecraft concept currently undergoing study phase as acandidate for the next ESA medium size mission M4. THOR has been designedto solve the longstanding physical problems of particle heating andenergization in turbulent plasmas. It will provide high resolutionmeasurements of electromagnetic fields and particle distribution functionswith unprecedented resolution, with the aim of exploring the so-calledkinetic scales. We present the numerical simulation framework which is supporting the THOR mission during the study phase. The THOR teamincludes many scientists developing and running different simulation codes(Eulerian-Vlasov, Particle-In-Cell, Gyrokinetics, Two-fluid, MHD, etc.),addressing the physics of plasma turbulence, shocks, magnetic reconnectionand so on.These numerical codes are being used during the study phase, mainly withthe aim of addressing the following points:(i) to simulate the response of real particle instruments on board THOR, byemploying an electrostatic analyser simulator which mimics the response ofthe CSW, IMS and TEA instruments to the particle velocity distributions ofprotons, alpha particle and electrons, as obtained from kinetic numericalsimulations of plasma turbulence.(ii) to compare multi-spacecraft with single-spacecraft configurations inmeasuring current density, by making use of both numerical models ofsynthetic turbulence and real data from MMS spacecraft.(iii) to investigate the validity of the Taylor hypothesis indifferent configurations of plasma turbulence

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

NASA Astrophysics Data System (ADS)

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.

Simulation of granular and gas-solid flows using discrete element method

NASA Astrophysics Data System (ADS)

Boyalakuntla, Dhanunjay S.

2003-10-01

In recent years there has been increased research activity in the experimental and numerical study of gas-solid flows. Flows of this type have numerous applications in the energy, pharmaceuticals, and chemicals process industries. Typical applications include pulverized coal combustion, flow and heat transfer in bubbling and circulating fluidized beds, hopper and chute flows, pneumatic transport of pharmaceutical powders and pellets, and many more. The present work addresses the study of gas-solid flows using computational fluid dynamics (CFD) techniques and discrete element simulation methods (DES) combined. Many previous studies of coupled gas-solid flows have been performed assuming the solid phase as a continuum with averaged properties and treating the gas-solid flow as constituting of interpenetrating continua. Instead, in the present work, the gas phase flow is simulated using continuum theory and the solid phase flow is simulated using DES. DES treats each solid particle individually, thus accounting for its dynamics due to particle-particle interactions, particle-wall interactions as well as fluid drag and buoyancy. The present work involves developing efficient DES methods for dense granular flow and coupling this simulation to continuum simulations of the gas phase flow. Simulations have been performed to observe pure granular behavior in vibrating beds. Benchmark cases have been simulated and the results obtained match the published literature. The dimensionless acceleration amplitude and the bed height are the parameters governing bed behavior. Various interesting behaviors such as heaping, round and cusp surface standing waves, as well as kinks, have been observed for different values of the acceleration amplitude for a given bed height. Furthermore, binary granular mixtures (granular mixtures with two particle sizes) in a vibrated bed have also been studied. Gas-solid flow simulations have been performed to study fluidized beds. Benchmark 2D fluidized bed simulations have been performed and the results have been shown to satisfactorily compare with those published in the literature. A comprehensive study of the effect of drag correlations on the simulation of fluidized beds has been performed. It has been found that nearly all the drag correlations studied make similar predictions of global quantities such as the time-dependent pressure drop, bubbling frequency and growth. In conclusion, discrete element simulation has been successfully coupled to continuum gas-phase. Though all the results presented in the thesis are two-dimensional, the present implementation is completely three dimensional and can be used to study 3D fluidized beds to aid in better design and understanding. Other industrially important phenomena like particle coating, coal gasification etc., and applications in emerging areas such as nano-particle/fluid mixtures can also be studied through this type of simulation. (Abstract shortened by UMI.)

Influence of particle shape on the microstructure evolution and the mechanical properties of granular materials

NASA Astrophysics Data System (ADS)

Tian, Jianqiu; Liu, Enlong; Jiang, Lian; Jiang, Xiaoqiong; Sun, Yi; Xu, Ran

2018-06-01

In order to study the influence of particle shape on the microstructure evolution and the mechanical properties of granular materials, a two-dimensional DEM analysis of samples with three particle shapes, including circular particles, triangular particles, and elongated particles, is proposed here to simulate the direct shear tests of coarse-grained soils. For the numerical test results, analyses are conducted in terms of particle rotations, fabric evolution, and average path length evolution. A modified Rowe's stress-dilatancy equation is also proposed and successfully fitted onto simulation data.

A Monte Carlo simulation study of associated liquid crystals

NASA Astrophysics Data System (ADS)

Berardi, R.; Fehervari, M.; Zannoni, C.

We have performed a Monte Carlo simulation study of a system of ellipsoidal particles with donor-acceptor sites modelling complementary hydrogen-bonding groups in real molecules. We have considered elongated Gay-Berne particles with terminal interaction sites allowing particles to associate and form dimers. The changes in the phase transitions and in the molecular organization and the interplay between orientational ordering and dimer formation are discussed. Particle flip and dimer moves have been used to increase the convergency rate of the Monte Carlo (MC) Markov chain.

Numerical simulations of the charged-particle flow dynamics for sources with a curved emission surface

NASA Astrophysics Data System (ADS)

Altsybeyev, V. V.

2016-12-01

The implementation of numerical methods for studying the dynamics of particle flows produced by pulsed sources is discussed. A particle tracking method with so-called gun iteration for simulations of beam dynamics is used. For the space charge limited emission problem, we suggest a Gauss law emission model for precise current-density calculation in the case of a curvilinear emitter. The results of numerical simulations of particle-flow formation for cylindrical bipolar diode and for diode with elliptical emitter are presented.

Particle simulations on transport control in divertors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kashiwagi, Mieko; Ido, Shunji

1995-04-01

Particle orbit simulations are carried out to study the reflection of He ions recycled from a tokamak divertor by RF electric fields, which have the frequency close to ion cyclotron resonance frequency (ICRF). The performance of particle reflection and the requirement to the intensity of RF fields are studied. The control of He recycling by ICRF fields is found to be available. 4 refs., 4 figs.

Particle-in-cell simulations of Hall plasma thrusters

NASA Astrophysics Data System (ADS)

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.

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

PubMed

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.

Radiation dominated acoustophoresis driven by surface acoustic waves.

PubMed

Guo, Jinhong; Kang, Yuejun; Ai, Ye

2015-10-01

Acoustophoresis-based particle manipulation in microfluidics has gained increasing attention in recent years. Despite the fact that experimental studies have been extensively performed to demonstrate this technique for various microfluidic applications, numerical simulation of acoustophoresis driven by surface acoustic waves (SAWs) has still been largely unexplored. In this work, a numerical model taking into account the acoustic-piezoelectric interaction was developed to simulate the generation of a standing surface acoustic wave (SSAW) field and predict the acoustic pressure field in the liquid. Acoustic radiation dominated particle tracing was performed to simulate acoustophoresis of particles with different sizes undergoing a SSAW field. A microfluidic device composed of two interdigital transducers (IDTs) for SAW generation and a microfluidic channel was fabricated for experimental validation. Numerical simulations could well capture the focusing phenomenon of particles to the pressure nodes in the experimental observation. Further comparison of particle trajectories demonstrated considerably quantitative agreement between numerical simulations and experimental results with fitting in the applied voltage. Particle switching was also demonstrated using the fabricated device that could be further developed as an active particle sorting device. Copyright © 2015 Elsevier Inc. All rights reserved.

Gyrokinetic particle simulation of beta-induced Alfven-acoustic eigenmode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, H. S., E-mail: zhang.huasen@gmail.com; Institute of Applied Physics and Computational Mathematics, Beijing 100088; Liu, Y. Q.

2016-04-15

The beta-induced Alfven-acoustic eigenmode (BAAE) in toroidal plasmas is verified and studied by global gyrokinetic particle simulations. When ion temperature is much lower than electron temperature, the existence of the weakly damped BAAE is verified in the simulations using initial perturbation, antenna excitation, and energetic particle excitation, respectively. When the ion temperature is comparable to the electron temperature, the unstable BAAE can be excited by realistic energetic particle density gradient, even though the stable BAAE (in the absence of energetic particles) is heavily damped by the thermal ions. In the simulations with reversed magnetic shear, BAAE frequency sweeping is observedmore » and poloidal mode structure has a triangle shape with a poloidal direction similar to that observed in tokamak experiments. The triangle shape changes the poloidal direction, and no frequency sweeping is found in the simulations with normal magnetic shear.« less

A study on the distribution of adsorbed nanoparticles

NASA Astrophysics Data System (ADS)

Li, Ding

2008-02-01

We use Monte Carlo simulation to calculate the distributions of particles under adsorption force near planar and cylindrical surfaces, respectively. Both hard sphere interaction and repulsive Yukawa (screened coulomb) interaction are employed in our simulations. We study the influence of the inter-particle potentials. The difference between the MC simulation results and the analytical results of ideal gas model shows that the interaction between particles plays an important role in the density distribution under external fields. Moreover, the 2-dimensional constructions of particles close to the surface are studied and show relations of the interaction between particles. These results may indicate us how to improve the methods of building nanoparticle coatings and nano-scale patterns. Supported by 100 Persons Project of Chinese Academy of Sciences, National Natural Science Foundation of China (10474109, 10674146) and Major State Research Development Programme of China (2006CB933000, 2006CB708612)

Computing fluid-particle interaction forces for nano-suspension droplet spreading: molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Zhou, Weizhou; Shi, Baiou; Webb, Edmund

2017-11-01

Recently, there are many experimental and theoretical studies to understand and control the dynamic spreading of nano-suspension droplets on solid surfaces. However, fundamental understanding of driving forces dictating the kinetics of nano-suspension wetting and spreading, especially capillary forces that manifest during the process, is lacking. Here, we present results from atomic scale simulations that were used to compute forces between suspended particles and advancing liquid fronts. The role of nano-particle size, particle loading, and interaction strength on forces computed from simulations will be discussed. Results demonstrate that increasing the particle size dramatically changes observed wetting behavior from depinning to pinning. From simulations on varying particle size, a relationship between computed forces and particle size is advanced and compared to existing expressions in the literature. High particle loading significantly slowed spreading kinetics, by introducing tortuous transport paths for liquid delivery to the advancing contact line. Lastly, we show how weakening the interaction between the particle and the underlying substrate can change a system from exhibiting pinning behavior to de-pinning.

Molecular dynamic simulation of weakly magnetized complex plasmas

NASA Astrophysics Data System (ADS)

Funk, Dylan; Konopka, Uwe; Thomas, Edward

2017-10-01

A complex plasma consists of the usual plasma components (electrons, ions and neutrals), as well as a heavier component made of solid, micrometer-sized particles. The particles are in general highly charged as a result of the interaction with the other plasma components. The static and dynamic properties of a complex plasma such as its crystal structure or wave properties are influenced by many forces acting on the individual particles such as the dust particle interaction (a screened Coulomb interaction), neutral (Epstein) drag, the particle inertia and various plasma drag or thermophoretic forces. To study the behavior of complex plasmas we setup an experiment accompanying molecular dynamic simulation. We will present the approach taken in our simulation and give an overview of experimental situations that we want to cover with our simulation such as the particle charge under microgravity condition as performed on the PK-4 space experiment, or to study the detailed influences of high magnetic fields. This work was supported by the US Dept. of Energy (DE-SC0016330), NSF (PHY-1613087) and JPL/NASA (JPL-RSA 1571699).

Dynamic simulations of many-body electrostatic self-assembly

NASA Astrophysics Data System (ADS)

Lindgren, Eric B.; Stamm, Benjamin; Maday, Yvon; Besley, Elena; Stace, A. J.

2018-03-01

Two experimental studies relating to electrostatic self-assembly have been the subject of dynamic computer simulations, where the consequences of changing the charge and the dielectric constant of the materials concerned have been explored. One series of calculations relates to experiments on the assembly of polymer particles that have been subjected to tribocharging and the simulations successfully reproduce many of the observed patterns of behaviour. A second study explores events observed following collisions between single particles and small clusters composed of charged particles derived from a metal oxide composite. As before, observations recorded during the course of the experiments are reproduced by the calculations. One study in particular reveals how particle polarizability can influence the assembly process. This article is part of the theme issue `Modern theoretical chemistry'.

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

NASA Astrophysics Data System (ADS)

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.

Dynamic Simulation of Random Packing of Polydispersive Fine Particles

NASA Astrophysics Data System (ADS)

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.

Experimental and simulation studies on the behavior of signal harmonics in magnetic particle imaging.

PubMed

Murase, Kenya; Konishi, Takashi; Takeuchi, Yuki; Takata, Hiroshige; Saito, Shigeyoshi

2013-07-01

Our purpose in this study was to investigate the behavior of signal harmonics in magnetic particle imaging (MPI) by experimental and simulation studies. In the experimental studies, we made an apparatus for MPI in which both a drive magnetic field (DMF) and a selection magnetic field (SMF) were generated with a Maxwell coil pair. The MPI signals from magnetic nanoparticles (MNPs) were detected with a solenoid coil. The odd- and even-numbered harmonics were calculated by Fourier transformation with or without background subtraction. The particle size of the MNPs was measured by transmission electron microscopy (TEM), dynamic light-scattering, and X-ray diffraction methods. In the simulation studies, the magnetization and particle size distribution of MNPs were assumed to obey the Langevin theory of paramagnetism and a log-normal distribution, respectively. The odd- and even-numbered harmonics were calculated by Fourier transformation under various conditions of DMF and SMF and for three different particle sizes. The behavior of the harmonics largely depended on the size of the MNPs. When we used the particle size obtained from the TEM image, the simulation results were most similar to the experimental results. The similarity between the experimental and simulation results for the even-numbered harmonics was better than that for the odd-numbered harmonics. This was considered to be due to the fact that the odd-numbered harmonics were more sensitive to background subtraction than were the even-numbered harmonics. This study will be useful for a better understanding, optimization, and development of MPI and for designing MNPs appropriate for MPI.

Gas-Grain Simulation Facility: Fundamental studies of particle formation and interactions. Volume 1: Executive summary and overview

NASA Technical Reports Server (NTRS)

Fogleman, Guy (Editor); Huntington, Judith L. (Editor); Schwartz, Deborah E. (Editor); Fonda, Mark L. (Editor)

1989-01-01

An overview of the Gas-Grain Simulation Facility (GGSF) project and its current status is provided. The proceedings of the Gas-Grain Simulation Facility Experiments Workshop are recorded. The goal of the workshop was to define experiments for the GGSF--a small particle microgravity research facility. The workshop addressed the opportunity for performing, in Earth orbit, a wide variety of experiments that involve single small particles (grains) or clouds of particles. The first volume includes the executive summary, overview, scientific justification, history, and planned development of the Facility.

Effects of Initial Particle Distribution on an Energetic Dispersal of Particles

NASA Astrophysics Data System (ADS)

Rollin, Bertrand; Ouellet, Frederick; Koneru, Rahul; Garno, Joshua; Durant, Bradford

2017-11-01

Accurate predictions of the late time solid particle cloud distribution ensuing an explosive dispersal of particles is an extremely challenging problem for compressible multiphase flow simulations. The source of this difficulty is twofold: (i) The complex sequence of events taking place. Indeed, as the blast wave crosses the surrounding layer of particles, compaction occurs shortly before particles disperse radially at high speed. Then, during the dispersion phase, complex multiphase interactions occurs between particles and detonation products. (ii) Precise characterization of the explosive and particle distribution is virtually impossible. In this numerical experiment, we focus on the sensitivity of late time particle cloud distributions relative to carefully designed initial distributions, assuming the explosive is well described. Using point particle simulations, we study the case of a bed of glass particles surrounding an explosive. Constraining our simulations to relatively low initial volume fractions to prevent reaching of the close packing limit, we seek to describe qualitatively and quantitatively the late time dependency of a solid particle cloud on its distribution before the energy release of an explosive. This work was supported by the U.S. DoE, NNSA, Advanced Simulation and Computing Program, as a Cooperative Agreement under the Predictive Science Academic Alliance Program, under Contract No. DE-NA0002378.

A comprehensive study of MPI parallelism in three-dimensional discrete element method (DEM) simulation of complex-shaped granular particles

NASA Astrophysics Data System (ADS)

Yan, Beichuan; Regueiro, Richard A.

2018-02-01

A three-dimensional (3D) DEM code for simulating complex-shaped granular particles is parallelized using message-passing interface (MPI). The concepts of link-block, ghost/border layer, and migration layer are put forward for design of the parallel algorithm, and theoretical scalability function of 3-D DEM scalability and memory usage is derived. Many performance-critical implementation details are managed optimally to achieve high performance and scalability, such as: minimizing communication overhead, maintaining dynamic load balance, handling particle migrations across block borders, transmitting C++ dynamic objects of particles between MPI processes efficiently, eliminating redundant contact information between adjacent MPI processes. The code executes on multiple US Department of Defense (DoD) supercomputers and tests up to 2048 compute nodes for simulating 10 million three-axis ellipsoidal particles. Performance analyses of the code including speedup, efficiency, scalability, and granularity across five orders of magnitude of simulation scale (number of particles) are provided, and they demonstrate high speedup and excellent scalability. It is also discovered that communication time is a decreasing function of the number of compute nodes in strong scaling measurements. The code's capability of simulating a large number of complex-shaped particles on modern supercomputers will be of value in both laboratory studies on micromechanical properties of granular materials and many realistic engineering applications involving granular materials.

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

DOE PAGES

Patel, Ravi G.; Desjardins, Olivier; Kong, Bo; ...

2017-09-01

Here, we present a verification study of three simulation techniques for fluid–particle flows, including an Euler–Lagrange approach (EL) inspired by Jackson's seminal work on fluidized particles, a quadrature–based moment method based on the anisotropic Gaussian closure (AG), and the traditional two-fluid model. We perform simulations of two problems: particles in frozen homogeneous isotropic turbulence (HIT) and cluster-induced turbulence (CIT). For verification, we evaluate various techniques for extracting statistics from EL and study the convergence properties of the three methods under grid refinement. The convergence is found to depend on the simulation method and on the problem, with CIT simulations posingmore » fewer difficulties than HIT. Specifically, EL converges under refinement for both HIT and CIT, but statistics exhibit dependence on the postprocessing parameters. For CIT, AG produces similar results to EL. For HIT, converging both TFM and AG poses challenges. Overall, extracting converged, parameter-independent Eulerian statistics remains a challenge for all methods.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patel, Ravi G.; Desjardins, Olivier; Kong, Bo

Here, we present a verification study of three simulation techniques for fluid–particle flows, including an Euler–Lagrange approach (EL) inspired by Jackson's seminal work on fluidized particles, a quadrature–based moment method based on the anisotropic Gaussian closure (AG), and the traditional two-fluid model. We perform simulations of two problems: particles in frozen homogeneous isotropic turbulence (HIT) and cluster-induced turbulence (CIT). For verification, we evaluate various techniques for extracting statistics from EL and study the convergence properties of the three methods under grid refinement. The convergence is found to depend on the simulation method and on the problem, with CIT simulations posingmore » fewer difficulties than HIT. Specifically, EL converges under refinement for both HIT and CIT, but statistics exhibit dependence on the postprocessing parameters. For CIT, AG produces similar results to EL. For HIT, converging both TFM and AG poses challenges. Overall, extracting converged, parameter-independent Eulerian statistics remains a challenge for all methods.« less

Analysis of Gas-Particle Flows through Multi-Scale Simulations

NASA Astrophysics Data System (ADS)

Gu, Yile

Multi-scale structures are inherent in gas-solid flows, which render the modeling efforts challenging. On one hand, detailed simulations where the fine structures are resolved and particle properties can be directly specified can account for complex flow behaviors, but they are too computationally expensive to apply for larger systems. On the other hand, coarse-grained simulations demand much less computations but they necessitate constitutive models which are often not readily available for given particle properties. The present study focuses on addressing this issue, as it seeks to provide a general framework through which one can obtain the required constitutive models from detailed simulations. To demonstrate the viability of this general framework in which closures can be proposed for different particle properties, we focus on the van der Waals force of interaction between particles. We start with Computational Fluid Dynamics (CFD) - Discrete Element Method (DEM) simulations where the fine structures are resolved and van der Waals force between particles can be directly specified, and obtain closures for stress and drag that are required for coarse-grained simulations. Specifically, we develop a new cohesion model that appropriately accounts for van der Waals force between particles to be used for CFD-DEM simulations. We then validate this cohesion model and the CFD-DEM approach by showing that it can qualitatively capture experimental results where the addition of small particles to gas fluidization reduces bubble sizes. Based on the DEM and CFD-DEM simulation results, we propose stress models that account for the van der Waals force between particles. Finally, we apply machine learning, specifically neural networks, to obtain a drag model that captures the effects from fine structures and inter-particle cohesion. We show that this novel approach using neural networks, which can be readily applied for other closures other than drag here, can take advantage of the large amount of data generated from simulations, and therefore offer superior modeling performance over traditional approaches.

Rotational Brownian Dynamics simulations of clathrin cage formation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ilie, Ioana M.; Briels, Wim J.; MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede

2014-08-14

The self-assembly of nearly rigid proteins into ordered aggregates is well suited for modeling by the patchy particle approach. Patchy particles are traditionally simulated using Monte Carlo methods, to study the phase diagram, while Brownian Dynamics simulations would reveal insights into the assembly dynamics. However, Brownian Dynamics of rotating anisotropic particles gives rise to a number of complications not encountered in translational Brownian Dynamics. We thoroughly test the Rotational Brownian Dynamics scheme proposed by Naess and Elsgaeter [Macromol. Theory Simul. 13, 419 (2004); Naess and Elsgaeter Macromol. Theory Simul. 14, 300 (2005)], confirming its validity. We then apply the algorithmmore » to simulate a patchy particle model of clathrin, a three-legged protein involved in vesicle production from lipid membranes during endocytosis. Using this algorithm we recover time scales for cage assembly comparable to those from experiments. We also briefly discuss the undulatory dynamics of the polyhedral cage.« less

Parallel Large-Scale Molecular Dynamics Simulation Opens New Perspective to Clarify the Effect of a Porous Structure on the Sintering Process of Ni/YSZ Multiparticles.

PubMed

Xu, Jingxiang; Higuchi, Yuji; Ozawa, Nobuki; Sato, Kazuhisa; Hashida, Toshiyuki; Kubo, Momoji

2017-09-20

Ni sintering in the Ni/YSZ porous anode of a solid oxide fuel cell changes the porous structure, leading to degradation. Preventing sintering and degradation during operation is a great challenge. Usually, a sintering molecular dynamics (MD) simulation model consisting of two particles on a substrate is used; however, the model cannot reflect the porous structure effect on sintering. In our previous study, a multi-nanoparticle sintering modeling method with tens of thousands of atoms revealed the effect of the particle framework and porosity on sintering. However, the method cannot reveal the effect of the particle size on sintering and the effect of sintering on the change in the porous structure. In the present study, we report a strategy to reveal them in the porous structure by using our multi-nanoparticle modeling method and a parallel large-scale multimillion-atom MD simulator. We used this method to investigate the effect of YSZ particle size and tortuosity on sintering and degradation in the Ni/YSZ anodes. Our parallel large-scale MD simulation showed that the sintering degree decreased as the YSZ particle size decreased. The gas fuel diffusion path, which reflects the overpotential, was blocked by pore coalescence during sintering. The degradation of gas diffusion performance increased as the YSZ particle size increased. Furthermore, the gas diffusion performance was quantified by a tortuosity parameter and an optimal YSZ particle size, which is equal to that of Ni, was found for good diffusion after sintering. These findings cannot be obtained by previous MD sintering studies with tens of thousands of atoms. The present parallel large-scale multimillion-atom MD simulation makes it possible to clarify the effects of the particle size and tortuosity on sintering and degradation.

Numerical study of alfvénic wave activity in the solar wind as a cause for pitch angle scattering with focus on kinetic processes

NASA Astrophysics Data System (ADS)

Keilbach, D.; Berger, L.; Drews, C.; Marsch, E.; Wimmer-Schweingruber, R. F.

2017-12-01

Recent studies, that determined the inflow longitude of the local interstellar medium from the anisotropy of interstellar pickup ion (PUI) radial velocity, have once again raised the question, how transport effects and especially wave activity in the solar wind modifies the velocity distribution function of PUIs.This study investigates the modification of an oxygen PUI torus distribution by alfvénic waves qualitatively with a numerical approach. The focus of this study is to understand this modification kinetically, which means, that instead of describing the PUI transport through diffusion approaches, we trace the trajectories of test particles in pitch angle space with a time resolution of at least 100 time steps per gyro orbit in order to find first principles of wave particle interactions on the most basic scale.Therefore we have implemented a Leapfrog solver of the Lorentz-Newton equations of motion for a charged test particle in a electro-magnetic field. The alfvénic waves were represented through a continuous circularly polarized wave superimposed to a constant 5 nT background magnetic field. In addition an electric field arising from induction has been added to the simulation's boundary conditions. The simulation code computes the particles' trajectories in the solar wind bulk system.Upon interaction with mono frequent single-frequency waves, the particles are found to perform stationary trajectories in pitch angle space, so that the pitch angle distribution of a conglomerate of test particles does not experience a systematic broadening over time. Also the particles do not react most strongly with waves at resonant frequencies, since the pitch angle modification by the waves sweeps their parallel velocity out of resonance quickly. However, within frequencies close to first order resonance, strong interactions between waves and particles are observed.Altogether the framework of our simulation is readily expandable to simulate additional effects, which may modify the test particles' pitch angle distribution strongly (e.g. collisions with solar wind particles or gradient drifts). So far we have expanded the simulation to support intermittent waves, where we have observed, that the pitch angle distribution of the test particles broadens systematically over time.

Simulations of Shock Wave Interaction with a Particle Cloud

NASA Astrophysics Data System (ADS)

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.

Characterization of deposition from nasal spray devices using a computational fluid dynamics model of the human nasal passages.

PubMed

Kimbell, Julia S; Segal, Rebecca A; Asgharian, Bahman; Wong, Brian A; Schroeter, Jeffry D; Southall, Jeremy P; Dickens, Colin J; Brace, Geoff; Miller, Frederick J

2007-01-01

Many studies suggest limited effectiveness of spray devices for nasal drug delivery due primarily to high deposition and clearance at the front of the nose. Here, nasal spray behavior was studied using experimental measurements and a computational fluid dynamics model of the human nasal passages constructed from magnetic resonance imaging scans of a healthy adult male. Eighteen commercially available nasal sprays were analyzed for spray characteristics using laser diffraction, high-speed video, and high-speed spark photography. Steadystate, inspiratory airflow (15 L/min) and particle transport were simulated under measured spray conditions. Simulated deposition efficiency and spray behavior were consistent with previous experimental studies, two of which used nasal replica molds based on this nasal geometry. Deposition fractions (numbers of deposited particles divided by the number released) of 20- and 50-microm particles exceeded 90% in the anterior part of the nose for most simulated conditions. Predicted particle penetration past the nasal valve improved when (1) the smaller of two particle sizes or the lower of two spray velocities was used, (2) the simulated nozzle was positioned 1.0 rather than 0.5 or 1.5 cm into the nostril, and (3) inspiratory airflow was present rather than absent. Simulations also predicted that delaying the appearance of normal inspiratory airflow more than 1 sec after the release of particles produced results equivalent to cases in which no inspiratory airflow was present. These predictions contribute to more effective design of drug delivery devices through a better understanding of the effects of nasal airflow and spray characteristics on particle transport in the nose.

All-Particle Multiscale Computation of Hypersonic Rarefied Flow

NASA Astrophysics Data System (ADS)

Jun, E.; Burt, J. M.; Boyd, I. D.

2011-05-01

This study examines a new hybrid particle scheme used as an alternative means of multiscale flow simulation. The hybrid particle scheme employs the direct simulation Monte Carlo (DSMC) method in rarefied flow regions and the low diffusion (LD) particle method in continuum flow regions. The numerical procedures of the low diffusion particle method are implemented within an existing DSMC algorithm. The performance of the LD-DSMC approach is assessed by studying Mach 10 nitrogen flow over a sphere with a global Knudsen number of 0.002. The hybrid scheme results show good overall agreement with results from standard DSMC and CFD computation. Subcell procedures are utilized to improve computational efficiency and reduce sensitivity to DSMC cell size in the hybrid scheme. This makes it possible to perform the LD-DSMC simulation on a much coarser mesh that leads to a significant reduction in computation time.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Particle simulation of plasmas and stellar systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tajima, T.; Clark, A.; Craddock, G.G.

1985-04-01

A computational technique is introduced which allows the student and researcher an opportunity to observe the physical behavior of a class of many-body systems. A series of examples is offered which illustrates the diversity of problems that may be studied using particle simulation. These simulations were in fact assigned as homework in a course on computational physics.

Measurement of the Solar Absorptance and Thermal Emittance of Lunar Simulants

NASA Technical Reports Server (NTRS)

Gaier, James R.; Street, Kenneth W.; Gutafson, Robert J.

2010-01-01

The first comparative study of the reflectance spectra of lunar simulants is presented. All of the simulants except one had a wavelength-dependant reflectivity ( ( )) near 0.10 over the wavelength range of 8 to 25 m, so they are highly emitting at room temperature and lower. The 300 K emittance ( ) of all the lunar simulants except one ranged from 0.884 to 0.906. The 300 K of JSC Mars-1 simulant was 0.927. There was considerably more variation in the lunar simulant reflectance in the solar spectral range (250 to 2500 nm) than in the thermal infrared. Larger particle size simulants reflected much less than those with smaller particle size. As expected, the lunar highlands simulants were more reflective in this wavelength range than the lunar mare simulants. The integrated solar absorptance ( ) of the simulants ranged from 0.413 to 0.817 for those with smaller particles, and 0.669 to 0.906 for those with larger particles. Although spectral differences were observed, the for the simulants appears to be similar to that of lunar soils (0.65 to 0.88). These data are now available to be used in modeling the effects of dust on thermal control surfaces.

Measurement of the Solar Absorptance and Thermal Emittance of Lunar Simulants

NASA Technical Reports Server (NTRS)

Gaier, James R.; Street, Kenneth W.; Gustafson, Robert J.

2010-01-01

The first comparative study of the reflectance spectra of lunar simulants is presented. All of the simulants except one had a wavelength-dependent reflectivity, rho(lambda), near 0.10 over the wavelength range of 8 to 25 microns, so they are highly emitting at room temperature and lower. The 300 K emittance, epsilon, of all the lunar simulants except one ranged from 0.884 to 0.906. The 300 K epsilon of JSC Mars-1 simulant was 0.927. There was considerably more variation in the lunar simulant reflectance in the solar spectral range (250 to 2500 nm) than in the thermal infrared. Larger particle size simulants reflected much less than those with smaller particle size. As expected, the lunar highlands simulants were more reflective in this wavelength range than the lunar mare simulants. The alpha of the simulants ranged from 0.413 to 0.817 for those with smaller particles and 0.669 to 0.906 for large particles. Although spectral differences were observed, the total integrated alpha for the simulants appears to be similar to that of lunar soils (0.65 to 0.88). These data are now available to be used in modeling the effects of dust on thermal control surfaces.

Study of discrete-particle effects in a one-dimensional plasma simulation with the Krook type collision model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lai, Po-Yen; Chen, Liu; Institute for Fusion Theory and Simulation, Zhejiang University, 310027 Hangzhou

2015-09-15

The thermal relaxation time of a one-dimensional plasma has been demonstrated to scale with N{sub D}{sup 2} due to discrete particle effects by collisionless particle-in-cell (PIC) simulations, where N{sub D} is the particle number in a Debye length. The N{sub D}{sup 2} scaling is consistent with the theoretical analysis based on the Balescu-Lenard-Landau kinetic equation. However, it was found that the thermal relaxation time is anomalously shortened to scale with N{sub D} while externally introducing the Krook type collision model in the one-dimensional electrostatic PIC simulation. In order to understand the discrete particle effects enhanced by the Krook type collisionmore » model, the superposition principle of dressed test particles was applied to derive the modified Balescu-Lenard-Landau kinetic equation. The theoretical results are shown to be in good agreement with the simulation results when the collisional effects dominate the plasma system.« less

Numerical simulation of particle jet formation induced by shock wave acceleration in a Hele-Shaw cell

NASA Astrophysics Data System (ADS)

Osnes, A. N.; Vartdal, M.; Pettersson Reif, B. A.

2018-05-01

The formation of jets from a shock-accelerated cylindrical shell of particles, confined in a Hele-Shaw cell, is studied by means of numerical simulation. A number of simulations have been performed, systematically varying the coupling between the gas and solid phases in an effort to identify the primary mechanism(s) responsible for jet formation. We find that coupling through drag is sufficient for the formation of jets. Including the effect of particle volume fraction and particle collisions did not alter the general behaviour, but had some influence on the length, spacing and number of jets. Furthermore, we find that the jet selection process starts early in the dispersal process, during the initial expansion of the particle layer.

Gas-Grain Simulation Facility: Fundamental studies of particle formation and interactions. Volume 2: Abstracts, candidate experiments and feasibility study

NASA Technical Reports Server (NTRS)

Fogleman, Guy (Editor); Huntington, Judith L. (Editor); Schwartz, Deborah E. (Editor); Fonda, Mark L. (Editor)

1989-01-01

An overview of the Gas-Grain Simulation Facility (GGSF) project and its current status is provided. The proceedings of the Gas-Grain Simulation Facility Experiments Workshop are recorded. The goal of the workshop was to define experiments for the GGSF--a small particle microgravity research facility. The workshop addressed the opportunity for performing, in Earth orbit, a wide variety of experiments that involve single small particles (grains) or clouds of particles. Twenty experiments from the fields of exobiology, planetary science, astrophysics, atmospheric science, biology, physics, and chemistry were described at the workshop and are outlined in Volume 2. Each experiment description included specific scientific objectives, an outline of the experimental procedure, and the anticipated GGSF performance requirements. Since these experiments represent the types of studies that will ultimately be proposed for the facility, they will be used to define the general science requirements of the GGSF. Also included in the second volume is a physics feasibility study and abstracts of example Gas-Grain Simulation Facility experiments and related experiments in progress.

A Monte Carlo method for the simulation of coagulation and nucleation based on weighted particles and the concepts of stochastic resolution and merging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kotalczyk, G., E-mail: Gregor.Kotalczyk@uni-due.de; Kruis, F.E.

Monte Carlo simulations based on weighted simulation particles can solve a variety of population balance problems and allow thus to formulate a solution-framework for many chemical engineering processes. This study presents a novel concept for the calculation of coagulation rates of weighted Monte Carlo particles by introducing a family of transformations to non-weighted Monte Carlo particles. The tuning of the accuracy (named ‘stochastic resolution’ in this paper) of those transformations allows the construction of a constant-number coagulation scheme. Furthermore, a parallel algorithm for the inclusion of newly formed Monte Carlo particles due to nucleation is presented in the scope ofmore » a constant-number scheme: the low-weight merging. This technique is found to create significantly less statistical simulation noise than the conventional technique (named ‘random removal’ in this paper). Both concepts are combined into a single GPU-based simulation method which is validated by comparison with the discrete-sectional simulation technique. Two test models describing a constant-rate nucleation coupled to a simultaneous coagulation in 1) the free-molecular regime or 2) the continuum regime are simulated for this purpose.« less

Segregation simulation of binary granular matter under horizontal pendulum vibrations

NASA Astrophysics Data System (ADS)

Ma, Xuedong; Zhang, Yanbing; Ran, Heli; Zhang, Qingying

2016-08-01

Segregation of binary granular matter with different densities under horizontal pendulum vibrations was investigated through numerical simulation using a 3D discrete element method (DEM). The particle segregation mechanism was theoretically analyzed using gap filling, momentum and kinetic energy. The effect of vibrator geometry on granular segregation was determined using the Lacey mixing index. This study shows that dynamic changes in particle gaps under periodic horizontal pendulum vibrations create a premise for particle segregation. The momentum of heavy particles is higher than that of light particles, which causes heavy particles to sink and light particles to float. With the same horizontal vibration parameters, segregation efficiency and stability, which are affected by the vibrator with a cylindrical convex geometry, are superior to that of the original vibrator and the vibrator with a cross-bar structure. Moreover, vibrator geometry influences the segregation speed of granular matter. Simulation results of granular segregation by using the DEM are consistent with the final experimental results, thereby confirming the accuracy of the simulation results and the reliability of the analysis.

A simulator for discrete quantum walks on lattices

NASA Astrophysics Data System (ADS)

Rodrigues, J.; Paunković, N.; Mateus, P.

In this paper, we present a simulator for two-particle quantum walks on the line and one-particle on a two-dimensional squared lattice. It can be used to investigate the equivalence between the two cases (one- and two-particle walks) for various boundary conditions (open, circular, reflecting, absorbing and their combinations). For the case of a single walker on a two-dimensional lattice, the simulator can also implement the Möbius strip. Furthermore, other topologies for the walker are also simulated by the proposed tool, like certain types of planar graphs with degree up to 4, by considering missing links over the lattice. The main purpose of the simulator is to study the genuinely quantum effects on the global properties of the two-particle joint probability distribution on the entanglement between the walkers/axis. For that purpose, the simulator is designed to compute various quantities such as: the entanglement and classical correlations, (classical and quantum) mutual information, the average distance between the two walkers, different hitting times and quantum discord. These quantities are of vital importance in designing possible algorithmic applications of quantum walks, namely in search, 3-SAT problems, etc. The simulator can also implement the static partial measurements of particle(s) positions and dynamic breaking of the links between certain nodes, both of which can be used to investigate the effects of decoherence on the walker(s). Finally, the simulator can be used to investigate the dynamic Anderson-like particle localization by varying the coin operators of certain nodes on the line/lattice. We also present some illustrative and relevant examples of one- and two-particle quantum walks in various scenarios. The tool was implemented in C and is available on-line at http://qwsim.weebly.com/.

Impact of particle emissions of new laser printers on modeled office room

NASA Astrophysics Data System (ADS)

Koivisto, Antti J.; Hussein, Tareq; Niemelä, Raimo; Tuomi, Timo; Hämeri, Kaarle

2010-06-01

In this study, we present how an indoor aerosol model can be used to characterize particle emitter and predict influence of the source on indoor air quality. Particle size-resolved emission rates were quantified and the source's influence on indoor air quality was estimated by using office model simulations. We measured particle emissions from three modern laser printers in a flow-through chamber. Measured parameters were used as input parameters for an indoor aerosol model, which we then used to quantify the particle emission rates. The same indoor aerosol model was used to simulate the effect of the particle emission source inside an office model. The office model consists of a mechanically ventilated empty room and the particle source. The aerosol from the ventilation air was a filtered urban background aerosol. The effect of the ventilation rate was studied using three different ventilation ratios 1, 2 and 3 h -1. According to the model, peak emission rates of the printers exceeded 7.0 × 10 8 s -1 (2.5 × 10 12 h -1), and emitted mainly ultrafine particles (diameter less than 100 nm). The office model simulation results indicate that a print job increases ultrafine particle concentration to a maximum of 2.6 × 10 5 cm -3. Printer-emitted particles increased 6-h averaged particle concentration over eleven times compared to the background particle concentration.

Distribution of aerosolized particles in healthy and emphysematous rat lungs: comparison between experimental and numerical studies.

PubMed

Oakes, Jessica M; Marsden, Alison L; Grandmont, Céline; Darquenne, Chantal; Vignon-Clementel, Irene E

2015-04-13

In silico models of airflow and particle deposition in the lungs are increasingly used to determine the therapeutic or toxic effects of inhaled aerosols. While computational methods have advanced significantly, relatively few studies have directly compared model predictions to experimental data. Furthermore, few prior studies have examined the influence of emphysema on particle deposition. In this work we performed airflow and particle simulations to compare numerical predictions to data from our previous aerosol exposure experiments. Employing an image-based 3D rat airway geometry, we first compared steady flow simulations to coupled 3D-0D unsteady simulations in the healthy rat lung. Then, in 3D-0D simulations, the influence of emphysema was investigated by matching disease location to the experimental study. In both the healthy unsteady and steady simulations, good agreement was found between numerical predictions of aerosol delivery and experimental deposition data. However, deposition patterns in the 3D geometry differed between the unsteady and steady cases. On the contrary, satisfactory agreement was not found between the numerical predictions and experimental data for the emphysematous lungs. This indicates that the deposition rate downstream of the 3D geometry is likely proportional to airflow delivery in the healthy lungs, but not in the emphysematous lungs. Including small airway collapse, variations in downstream airway size and tissue properties, and tracking particles throughout expiration may result in a more favorable agreement in future studies. Copyright © 2015 Elsevier Ltd. All rights reserved.

3D Numerical Prediction of Gas-Solid Flow Behavior in CFB Risers for Geldart A and B Particles

NASA Astrophysics Data System (ADS)

Özel, A.; Fede, P.; Simonin, O.

In this study, mono-disperse flows in squared risers conducted with A and B-type particles were simulated by Eulerian n-fluid 3D unsteady code. Two transport equations developed in the frame of kinetic theory of granular media supplemented by the interstitial fluid effect and the interaction with the turbulence (Balzer et al., 1996) are resolved to model the effect of velocity fluctuations and inter-particle collisions on the dispersed phase hydrodynamic. The studied flow geometries are three-dimensional vertical cold channels excluding cyclone, tampon and returning pipe of a typical circulating fluidized bed. For both type of particles, parametric studies were carried out to determine influences of boundary conditions, physical parameters and turbulence modeling. The grid dependency was analyzed with mesh refinement in horizontal and axial directions. For B-type particles, the results are in good qualitative agreement with the experiments and numerical predictions are slightly improved by the mesh refinement. On the contrary, the simulations with A-type particles show a less satisfactory agreement with available measurements and are highly sensitive to mesh refinement. Further studies are carried out to improve the A-type particles by modeling subgrid-scale effects in the frame of large-eddy simulation approach.

Generation of a large volume of clinically relevant nanometre-sized ultra-high-molecular-weight polyethylene wear particles for cell culture studies

PubMed Central

Ingham, Eileen; Fisher, John; Tipper, Joanne L

2014-01-01

It has recently been shown that the wear of ultra-high-molecular-weight polyethylene in hip and knee prostheses leads to the generation of nanometre-sized particles, in addition to micron-sized particles. The biological activity of nanometre-sized ultra-high-molecular-weight polyethylene wear particles has not, however, previously been studied due to difficulties in generating sufficient volumes of nanometre-sized ultra-high-molecular-weight polyethylene wear particles suitable for cell culture studies. In this study, wear simulation methods were investigated to generate a large volume of endotoxin-free clinically relevant nanometre-sized ultra-high-molecular-weight polyethylene wear particles. Both single-station and six-station multidirectional pin-on-plate wear simulators were used to generate ultra-high-molecular-weight polyethylene wear particles under sterile and non-sterile conditions. Microbial contamination and endotoxin levels in the lubricants were determined. The results indicated that microbial contamination was absent and endotoxin levels were low and within acceptable limits for the pharmaceutical industry, when a six-station pin-on-plate wear simulator was used to generate ultra-high-molecular-weight polyethylene wear particles in a non-sterile environment. Different pore-sized polycarbonate filters were investigated to isolate nanometre-sized ultra-high-molecular-weight polyethylene wear particles from the wear test lubricants. The use of the filter sequence of 10, 1, 0.1, 0.1 and 0.015 µm pore sizes allowed successful isolation of ultra-high-molecular-weight polyethylene wear particles with a size range of < 100 nm, which was suitable for cell culture studies. PMID:24658586

Generation of a large volume of clinically relevant nanometre-sized ultra-high-molecular-weight polyethylene wear particles for cell culture studies.

PubMed

Liu, Aiqin; Ingham, Eileen; Fisher, John; Tipper, Joanne L

2014-04-01

It has recently been shown that the wear of ultra-high-molecular-weight polyethylene in hip and knee prostheses leads to the generation of nanometre-sized particles, in addition to micron-sized particles. The biological activity of nanometre-sized ultra-high-molecular-weight polyethylene wear particles has not, however, previously been studied due to difficulties in generating sufficient volumes of nanometre-sized ultra-high-molecular-weight polyethylene wear particles suitable for cell culture studies. In this study, wear simulation methods were investigated to generate a large volume of endotoxin-free clinically relevant nanometre-sized ultra-high-molecular-weight polyethylene wear particles. Both single-station and six-station multidirectional pin-on-plate wear simulators were used to generate ultra-high-molecular-weight polyethylene wear particles under sterile and non-sterile conditions. Microbial contamination and endotoxin levels in the lubricants were determined. The results indicated that microbial contamination was absent and endotoxin levels were low and within acceptable limits for the pharmaceutical industry, when a six-station pin-on-plate wear simulator was used to generate ultra-high-molecular-weight polyethylene wear particles in a non-sterile environment. Different pore-sized polycarbonate filters were investigated to isolate nanometre-sized ultra-high-molecular-weight polyethylene wear particles from the wear test lubricants. The use of the filter sequence of 10, 1, 0.1, 0.1 and 0.015 µm pore sizes allowed successful isolation of ultra-high-molecular-weight polyethylene wear particles with a size range of < 100 nm, which was suitable for cell culture studies.

Microscale simulations of shock interaction with large assembly of particles for developing point-particle models

NASA Astrophysics Data System (ADS)

Thakur, Siddharth; Neal, Chris; Mehta, Yash; Sridharan, Prasanth; Jackson, Thomas; Balachandar, S.

2017-01-01

Micrsoscale simulations are being conducted for developing point-particle and other related models that are needed for the mesoscale and macroscale simulations of explosive dispersal of particles. These particle models are required to compute (a) instantaneous aerodynamic force on the particle and (b) instantaneous net heat transfer between the particle and the surrounding. A strategy for a sequence of microscale simulations has been devised that allows systematic development of the hybrid surrogate models that are applicable at conditions representative of the explosive dispersal application. The ongoing microscale simulations seek to examine particle force dependence on: (a) Mach number, (b) Reynolds number, and (c) volume fraction (different particle arrangements such as cubic, face-centered cubic (FCC), body-centered cubic (BCC) and random). Future plans include investigation of sequences of fully-resolved microscale simulations consisting of an array of particles subjected to more realistic time-dependent flows that progressively better approximate the actual problem of explosive dispersal. Additionally, effects of particle shape, size, and number in simulation as well as the transient particle deformation dependence on various parameters including: (a) particle material, (b) medium material, (c) multiple particles, (d) incoming shock pressure and speed, (e) medium to particle impedance ratio, (f) particle shape and orientation to shock, etc. are being investigated.

Direct numerical simulation of moderate-Reynolds-number flow past arrays of rotating spheres

NASA Astrophysics Data System (ADS)

Zhou, Qiang; Fan, Liang-Shih

2015-07-01

Direct numerical simulations with an immersed boundary-lattice Boltzmann method are used to investigate the effects of particle rotation on flows past random arrays of mono-disperse spheres at moderate particle Reynolds numbers. This study is an extension of a previous study of the authors [Q. Zhou and L.-S. Fan, "Direct numerical simulation of low-Reynolds-number flow past arrays of rotating spheres," J. Fluid Mech. 765, 396-423 (2015)] that explored the effects of particle rotation at low particle Reynolds numbers. The results of this study indicate that as the particle Reynolds number increases, the normalized Magnus lift force decreases rapidly when the particle Reynolds number is in the range lower than 50. For the particle Reynolds number greater than 50, the normalized Magnus lift force approaches a constant value that is invariant with solid volume fractions. The proportional dependence of the Magnus lift force on the rotational Reynolds number (based on the angular velocity and the diameter of the spheres) observed at low particle Reynolds numbers does not change in the present study, making the Magnus lift force another possible factor that can significantly affect the overall dynamics of fluid-particle flows other than the drag force. Moreover, it is found that both the normalized drag force and the normalized torque increase with the increase of the particle Reynolds number and the solid volume fraction. Finally, correlations for the drag force, the Magnus lift force, and the torque in random arrays of rotating spheres at arbitrary solids volume fractions, rotational Reynolds numbers, and particle Reynolds numbers are formulated.

Biomass particle models with realistic morphology and resolved microstructure for simulations of intraparticle transport phenomena

DOE PAGES

Ciesielski, Peter N.; Crowley, Michael F.; Nimlos, Mark R.; ...

2014-12-09

Biomass exhibits a complex microstructure of directional pores that impact how heat and mass are transferred within biomass particles during conversion processes. However, models of biomass particles used in simulations of conversion processes typically employ oversimplified geometries such as spheres and cylinders and neglect intraparticle microstructure. In this study, we develop 3D models of biomass particles with size, morphology, and microstructure based on parameters obtained from quantitative image analysis. We obtain measurements of particle size and morphology by analyzing large ensembles of particles that result from typical size reduction methods, and we delineate several representative size classes. Microstructural parameters, includingmore » cell wall thickness and cell lumen dimensions, are measured directly from micrographs of sectioned biomass. A general constructive solid geometry algorithm is presented that produces models of biomass particles based on these measurements. Next, we employ the parameters obtained from image analysis to construct models of three different particle size classes from two different feedstocks representing a hardwood poplar species ( Populus tremuloides, quaking aspen) and a softwood pine ( Pinus taeda, loblolly pine). Finally, we demonstrate the utility of the models and the effects explicit microstructure by performing finite-element simulations of intraparticle heat and mass transfer, and the results are compared to similar simulations using traditional simplified geometries. In conclusion, we show how the behavior of particle models with more realistic morphology and explicit microstructure departs from that of spherical models in simulations of transport phenomena and that species-dependent differences in microstructure impact simulation results in some cases.« less

Kinematic Model of Transient Shape-Induced Anisotropy in Dense Granular Flow

NASA Astrophysics Data System (ADS)

Nadler, B.; Guillard, F.; Einav, I.

2018-05-01

Nonspherical particles are ubiquitous in nature and industry, yet previous theoretical models of granular media are mostly limited to systems of spherical particles. The problem is that in systems of nonspherical anisotropic particles, dynamic particle alignment critically affects their mechanical response. To study the tendency of such particles to align, we propose a simple kinematic model that relates the flow to the evolution of particle alignment with respect to each other. The validity of the proposed model is supported by comparison with particle-based simulations for various particle shapes ranging from elongated rice-like (prolate) to flattened lentil-like (oblate) particles. The model shows good agreement with the simulations for both steady-state and transient responses, and advances the development of comprehensive constitutive models for shape-anisotropic particles.

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

NASA Astrophysics Data System (ADS)

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 domain. The centre of the discussion will be the Lagrangian statistics which is collected from the individual behaviour of the tracked particles.

Wave-Particle Interactions and Particle Acceleration in Turbulent Plasmas: Hybrid Simulations

NASA Astrophysics Data System (ADS)

Kucharek, Harald; Pogorelov, Nikolai; Mueller, Hans; Gamayunov, Konstantin; Farrugia, Charles

2015-04-01

Wave-particle interactions and acceleration processes are present in all key regions inside and outside of the heliosphere. Spacecraft observations measure ion distributions and accelerated ion populations, which are the result of one or several processes. For instance STEREO measures energetic particles associated with interplanetary discontinuities and in the solar wind. Voyager and IBEX provide unique data of energetic particles from the termination shock and the inner and outer heliopause. The range of plasma conditions covered by observations is enormous. However, the physical processes causing particle acceleration and wave-particle interaction and determining the particle distributions are still unknown. Currently two mechanisms, the so-called pumping mechanism (Fisk and Gloeckler, 2010) and merging/contracting island (Fermo, Drake & Swisdak, 2010) are discussed as promising models. In order to determine these individual processes, numerical models or theoretical considerations are needed. Hybrid simulations, which include all kinetic processes self-consistently on the ion level, are a very proven, powerful tool to investigate wave-particle interaction, turbulence, and phase-space evolution of pickup and solar wind ions. In the framework of this study we performed 3D multi-species hybrid simulations for an ion/ion beam instability to study the temporal evolution of ion distributions, their stability, and the influence of self-generated waves. We investigated the energization of ions downstream of interplanetary discontinuities and shocks and downstream of the termination shock, the turbulence, and growth rate of instabilities and compared the results with theoretical predictions. The simulations show that ions can be accelerated downstream of collisionless shocks by trapping of charged particles in coherent wave fronts.

Investigation of particle and vapor wall-loss effects on controlled wood-smoke smog-chamber experiments

NASA Astrophysics Data System (ADS)

Bian, Q.; May, A. A.; Kreidenweis, S. M.; Pierce, J. R.

2015-10-01

Smog chambers are extensively used to study processes that drive gas and particle evolution in the atmosphere. A limitation of these experiments is that particles and gas-phase species may be lost to chamber walls on shorter timescales than the timescales of the atmospheric processes being studied in the chamber experiments. These particle and vapor wall losses have been investigated in recent studies of secondary organic aerosol (SOA) formation, but they have not been systematically investigated in experiments of primary emissions from combustion. The semi-volatile nature of combustion emissions (e.g. from wood smoke) may complicate the behavior of particle and vapor wall deposition in the chamber over the course of the experiments due to the competition between gas/particle and gas/wall partitioning. Losses of vapors to the walls may impact particle evaporation in these experiments, and potential precursors for SOA formation from combustion may be lost to the walls, causing underestimations of aerosol yields. Here, we conduct simulations to determine how particle and gas-phase wall losses contributed to the observed evolution of the aerosol during experiments in the third Fire Lab At Missoula Experiment (FLAME III). We use the TwO-Moment Aerosol Sectional (TOMAS) microphysics algorithm coupled with the organic volatility basis set (VBS) and wall-loss formulations to examine the predicted extent of particle and vapor wall losses. We limit the scope of our study to the dark periods in the chamber before photo-oxidation to simplify the aerosol system for this initial study. Our model simulations suggest that over one-third of the initial particle-phase organic mass (41 %) was lost during the experiments, and over half of this particle-organic mass loss was from direct particle wall loss (65 % of the loss) with the remainder from evaporation of the particles driven by vapor losses to the walls (35 % of the loss). We perform a series of sensitivity tests to understand uncertainties in our simulations. Uncertainty in the initial wood-smoke volatility distribution contributes 18 % uncertainty to the final particle-organic mass remaining in the chamber (relative to base-assumption simulation). We show that the total mass loss may depend on the effective saturation concentration of vapor with respect to the walls as these values currently vary widely in the literature. The details of smoke dilution during the filling of smog chambers may influence the mass loss to the walls, and a dilution of ~ 25:1 during the experiments increased particle-organic mass loss by 33 % compared to a simulation where we assume the particles and vapors are initially in equilibrium in the chamber. Finally, we discuss how our findings may influence interpretations of emission factors and SOA production in wood-smoke smog-chamber experiments.

Investigation of particle and vapor wall-loss effects on controlled wood-smoke smog-chamber experiments

NASA Astrophysics Data System (ADS)

Bian, Q.; May, A. A.; Kreidenweis, S. M.; Pierce, J. R.

2015-06-01

Smog chambers are extensively used to study processes that drive gas and particle evolution in the atmosphere. A limitation of these experiments is that particles and gas-phase species may be lost to chamber walls on shorter timescales than the timescales of the atmospheric processes being studied in the chamber experiments. These particle and vapor wall losses have been investigated in recent studies of secondary organic aerosol (SOA) formation, but they have not been systematically investigated in experiments of primary emissions from combustion. The semi-volatile nature of combustion emissions (e.g. from wood smoke) may complicate the behavior of particle and vapor wall deposition in the chamber over the course of the experiments due to the competition between gas/particle and gas/wall partitioning. Losses of vapors to the walls may impact particle evaporation in these experiments, and potential precursors for SOA formation from combustion may be lost to the walls, causing underestimates of aerosol yields. Here, we conduct simulations to determine how particle and gas-phase wall losses contributed to the observed evolution of the aerosol during experiments in the third Fire Lab At Missoula Experiment (FLAME III). We use the TwO-Moment Aerosol Sectional (TOMAS) microphysics algorithm coupled with the organic volatility basis set (VBS) and wall-loss formulations to examine the predicted extent of particle and vapor wall losses. We limit the scope of our study to the dark periods in the chamber before photo-oxidation to simplify the aerosol system for this initial study. Our model simulations suggest that over one third of the initial particle-phase organic mass (36%) was lost during the experiments, and roughly half of this particle organic mass loss was from direct particle wall loss (56% of the loss) with the remainder from evaporation of the particles driven by vapor losses to the walls (44% of the loss). We perform a series of sensitivity tests to understand uncertainties in our simulations. Uncertainty in the initial wood-smoke volatility distribution contributes 23% uncertainty to the final particle organic mass remaining in the chamber (relative to base-assumptions simulation). We show that the total mass loss may depend on the effective saturation concentration of vapor with respect to the walls as these values currently vary widely in the literature. The details of smoke dilution during the filling of smog chambers may influence the mass loss to the walls, and a dilution of ~ 25:1 during the experiments increased particle organic mass loss by 64% compared to a simulation where we assume the particles and vapors are initially in equilibrium in the chamber. Finally, we discuss how our findings may influence interpretations of emission factors and SOA production in wood-smoke smog-chamber experiments.

Study of the motion and deposition of micro particles in a vertical tube containing uniform gas flow

NASA Astrophysics Data System (ADS)

Abolpour, Bahador; Afsahi, M. Mehdi; Soltani Goharrizi, Ataallah; Azizkarimi, Mehdi

2017-12-01

In this study, effects of a gaseous jet, formed in a vertical tube containing a uniform gas flow, on the injected micro particles have been investigated. A CFD model has been developed to simulate the particle motion in the tube. This simulation is very close to the experimental data. The results show that, increasing the flow rate of carrier gas or decreasing the flow rate of surrounding gas increases the effect of gaseous jet and also increases trapping rate of the particles by the tube wall. The minimum and maximum residence times of particles approach together with increasing the size of solid particles. Particles larger than 60 μm have a certain and fixed residence time at different flow rates of the carrier or surrounding gas. About 40 μm particle size has minimal trapping by the tube wall at various experimental conditions.

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

NASA Astrophysics Data System (ADS)

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.

Structures and dynamics in a two-dimensional dipolar dust particle system

NASA Astrophysics Data System (ADS)

Hou, X. N.; Liu, Y. H.; Kravchenko, O. V.; Lapushkina, T. A.; Azarova, O. A.; Chen, Z. Y.; Huang, F.

2018-05-01

The effects of electric dipole moment, the number of dipolar particles, and system temperature on the structures and dynamics of a dipolar dust particle system are studied by molecular dynamics simulations. The results show that the larger electric dipole moment is favorable for the formation of a long-chain structure, the larger number of dipolar dust particles promotes the formation of the multi-chain structure, and the higher system temperature can cause higher rotation frequency. The trajectories, mean square displacement (MSD), and the corresponding spectrum functions of the MSDs are also calculated to illustrate the dynamics of the dipolar dust particle system, which is also closely related to the growth of dust particles. Some simulations are qualitatively in agreement with our experiments and can provide a guide for the study on dust growth, especially on the large-sized particles.

Lipid membrane-assisted condensation and assembly of amphiphilic Janus particles

DOE PAGES

Chambers, Mariah; Mallory, Stewart Anthony; Malone, Heather; ...

2016-01-01

Amphiphilic Janus particles self-assemble into complex metastructures, but little is known about how their assembly might be modified by weak interactions with a nearby biological membrane surface. Here, we report an integrated experimental and molecular dynamics simulation study to investigate the self-assembly of amphiphilic Janus particles on a lipid membrane. We created an experimental system in which Janus particles are allowed to self-assemble in the same medium where zwitterionic lipids form giant unilamellar vesicles (GUVs). Janus particles spontaneously concentrated on the inner leaflet of the GUVs. They exhibited biased orientation and heterogeneous rotational dynamics as revealed by single particle rotationalmore » tracking. The combined experimental and simulation results show that Janus particles concentrate on the lipid membranes due to weak particle–lipid attraction, whereas the biased orientation of particles is driven predominantly by inter-particle interactions. Furthermore, this study demonstrates the potential of using lipid membranes to influence the self-assembly of Janus particles.« less

Molecular Dynamics Simulations of Carbon Nanotubes in Water

NASA Technical Reports Server (NTRS)

Walther, J. H.; Jaffe, R.; Halicioglu, T.; Koumoutsakos, P.

2000-01-01

We study the hydrophobic/hydrophilic behavior of carbon nanotubes using molecular dynamics simulations. The energetics of the carbon-water interface are mainly dispersive but in the present study augmented with a carbon quadrupole term acting on the charge sites of the water. The simulations indicate that this contribution is negligible in terms of modifying the structural properties of water at the interface. Simulations of two carbon nanotubes in water display a wetting and drying of the interface between the nanotubes depending on their initial spacing. Thus, initial tube spacings of 7 and 8 A resulted in a drying of the interface whereas spacing of > 9 A remain wet during the course of the simulation. Finally, we present a novel particle-particle-particle-mesh algorithm for long range potentials which allows for general (curvilinear) meshes and "black-box" fast solvers by adopting an influence matrix technique.

A numerical method for shock driven multiphase flow with evaporating particles

NASA Astrophysics Data System (ADS)

Dahal, Jeevan; McFarland, Jacob A.

2017-09-01

A numerical method for predicting the interaction of active, phase changing particles in a shock driven flow is presented in this paper. The Particle-in-Cell (PIC) technique was used to couple particles in a Lagrangian coordinate system with a fluid in an Eulerian coordinate system. The Piecewise Parabolic Method (PPM) hydrodynamics solver was used for solving the conservation equations and was modified with mass, momentum, and energy source terms from the particle phase. The method was implemented in the open source hydrodynamics software FLASH, developed at the University of Chicago. A simple validation of the methods is accomplished by comparing velocity and temperature histories from a single particle simulation with the analytical solution. Furthermore, simple single particle parcel simulations were run at two different sizes to study the effect of particle size on vorticity deposition in a shock-driven multiphase instability. Large particles were found to have lower enstrophy production at early times and higher enstrophy dissipation at late times due to the advection of the particle vorticity source term through the carrier gas. A 2D shock-driven instability of a circular perturbation is studied in simulations and compared to previous experimental data as further validation of the numerical methods. The effect of the particle size distribution and particle evaporation is examined further for this case. The results show that larger particles reduce the vorticity deposition, while particle evaporation increases it. It is also shown that for a distribution of particles sizes the vorticity deposition is decreased compared to single particle size case at the mean diameter.

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

NASA Astrophysics Data System (ADS)

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.

Early Dynamics and Stabilization Mechanisms of Oil-in-Water Emulsions Containing Colloidal Particles Modified with Short Amphiphiles: A Numerical Study.

PubMed

Cerbelaud, Manuella; Videcoq, Arnaud; Alison, Lauriane; Tervoort, Elena; Studart, André R

2017-12-19

Emulsions stabilized by mixtures of particles and amphiphilic molecules are relevant for a wide range of applications, but their dynamics and stabilization mechanisms on the colloidal level are poorly understood. Given the challenges to experimentally probe the early dynamics and mechanisms of droplet stabilization, Brownian dynamics simulations are developed here to study the behavior of oil-in-water emulsions stabilized by colloidal particles modified with short amphiphiles. Simulation parameters are based on an experimental system that consists of emulsions obtained with octane as the oil phase and a suspension of alumina colloidal particles modified with short carboxylic acids as the continuous aqueous medium. The numerical results show that attractive forces between the colloidal particles favor the formation of closely packed clusters on the droplet surface or of a percolating network of particles throughout the continuous phase, depending on the amphiphile concentration. Simulations also reveal the importance of a strong adsorption of particles at the liquid interface to prevent their depletion from the droplet surface when another droplet approaches. Strongly adsorbed particles remain immobile on the droplet surface, generating an effective steric barrier against droplet coalescence. These findings provide new insights into the early dynamics and mechanisms of stabilization of emulsions using particles and amphiphilic molecules.

Motion of dust particles in nonuniform magnetic field and applicability of smoothed particle hydrodynamics simulation

NASA Astrophysics Data System (ADS)

Saitou, Y.

2018-01-01

An SPH (Smoothed Particle Hydrodynamics) simulation code is developed to reproduce our findings on behavior of dust particles, which were obtained in our previous experiments (Phys. Plasmas, 23, 013709 (2016) and Abst. 18th Intern. Cong. Plasma Phys. (Kaohsiung, 2016)). Usually, in an SPH simulation, a smoothed particle is interpreted as a discretized fluid element. Here we regard the particles as dust particles because it is known that behavior of dust particles in complex plasmas can be described using fluid dynamics equations in many cases. Various rotation velocities that are difficult to achieve in the experiment are given to particles at boundaries in the newly developed simulation and motion of particles is investigated. Preliminary results obtained by the simulation are shown.

Anomalous diffusion for bed load transport with a physically-based model

NASA Astrophysics Data System (ADS)

Fan, N.; Singh, A.; Foufoula-Georgiou, E.; Wu, B.

2013-12-01

Diffusion of bed load particles shows both normal and anomalous behavior for different spatial-temporal scales. Understanding and quantifying these different types of diffusion is important not only for the development of theoretical models of particle transport but also for practical purposes, e.g., river management. Here we extend a recently proposed physically-based model of particle transport by Fan et al. [2013] to further develop an Episodic Langevin equation (ELE) for individual particle motion which reproduces the episodic movement (start and stop) of sediment particles. Using the proposed ELE we simulate particle movements for a large number of uniform size particles, incorporating different probability distribution functions (PDFs) of particle waiting time. For exponential PDFs of waiting times, particles reveal ballistic motion in short time scales and turn to normal diffusion at long time scales. The PDF of simulated particle travel distances also shows a change in its shape from exponential to Gamma to Gaussian with a change in timescale implying different diffusion scaling regimes. For power-law PDF (with power - μ) of waiting times, the asymptotic behavior of particles at long time scales reveals both super-diffusion and sub-diffusion, however, only very heavy tailed waiting times (i.e. 1.0 < μ < 1.5) could result in sub-diffusion. We suggest that the contrast between our results and previous studies (for e.g., studies based on fractional advection-diffusion models of thin/heavy tailed particle hops and waiting times) results could be due the assumption in those studies that the hops are achieved instantaneously, but in reality, particles achieve their hops within finite times (as we simulate here) instead of instantaneously, even if the hop times are much shorter than waiting times. In summary, this study stresses on the need to rethink the alternative models to the previous models, such as, fractional advection-diffusion equations, for studying the anomalous diffusion of bed load particles. The implications of these results for modeling sediment transport are discussed.

Attractive particle interaction forces and packing density of fine glass powders

PubMed Central

Parteli, Eric J. R.; Schmidt, Jochen; Blümel, Christina; Wirth, Karl-Ernst; Peukert, Wolfgang; Pöschel, Thorsten

2014-01-01

We study the packing of fine glass powders of mean particle diameter in the range (4–52) μm both experimentally and by numerical DEM simulations. We obtain quantitative agreement between the experimental and numerical results, if both types of attractive forces of particle interaction, adhesion and non-bonded van der Waals forces are taken into account. Our results suggest that considering only viscoelastic and adhesive forces in DEM simulations may lead to incorrect numerical predictions of the behavior of fine powders. Based on the results from simulations and experiments, we propose a mathematical expression to estimate the packing fraction of fine polydisperse powders as a function of the average particle size. PMID:25178812

Simulations of heterogeneous detonations and post-detonation turbulent mixing and afterburning

NASA Astrophysics Data System (ADS)

Gottiparthi, Kalyana Chakravarthi; Menon, Suresh

2012-03-01

We conduct three-dimensional numerical simulations of the propagation of blast waves resulting from detonation of a nitromethane charge of radius 5.9 cm loaded with aluminum particles and analyze the afterburn process as well as the generation of multiple scales ofmixing in the post detonation flow field. In the current study, the particle combustion is observed to be dependent on particle dispersal and mixing of gases in the flow where particle dispersal spreads aluminum within the flow and mixing provides the necessary oxidizer. Thus, 5 μm aluminum particles are burnt more effectively in comparison to 10 μm particles for a fixed initial mass of particles. Also, for a fixed initial particle size, increase in the initial mass of aluminum particles resulted in greater mixing.

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

NASA Astrophysics Data System (ADS)

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. The results demonstrate that the cohesive behavior of silt in the settling process is attributed to both the cohesion among silt particles themselves and the particle polydispersity. To guide to the macro-scale modeling of cohesive silt sedimentation, the collision frequency functions obtained in the numerical simulations are also presented based on the micromechanics of particles. The results obtained by using CFD-DEM indicate that the binary collision theory over-estimated the particle collision frequency in the flocculation process at high solid volume fraction.

Steady flow of smooth, inelastic particles on a bumpy inclined plane: Hard and soft particle simulations

NASA Astrophysics Data System (ADS)

Tripathi, Anurag; Khakhar, D. V.

2010-04-01

We study smooth, slightly inelastic particles flowing under gravity on a bumpy inclined plane using event-driven and discrete-element simulations. Shallow layers (ten particle diameters) are used to enable simulation using the event-driven method within reasonable computational times. Steady flows are obtained in a narrow range of angles (13°-14.5°) ; lower angles result in stopping of the flow and higher angles in continuous acceleration. The flow is relatively dense with the solid volume fraction, ν≈0.5 , and significant layering of particles is observed. We derive expressions for the stress, heat flux, and dissipation for the hard and soft particle models from first principles. The computed mean velocity, temperature, stress, dissipation, and heat flux profiles of hard particles are compared to soft particle results for different values of stiffness constant (k) . The value of stiffness constant for which results for hard and soft particles are identical is found to be k≥2×106mg/d , where m is the mass of a particle, g is the acceleration due to gravity, and d is the particle diameter. We compare the simulation results to constitutive relations obtained from the kinetic theory of Jenkins and Richman [J. T. Jenkins and M. W. Richman, Arch. Ration. Mech. Anal. 87, 355 (1985)] for pressure, dissipation, viscosity, and thermal conductivity. We find that all the quantities are very well predicted by kinetic theory for volume fractions ν<0.5 . At higher densities, obtained for thicker layers ( H=15d and H=20d ), the kinetic theory does not give accurate prediction. Deviations of the kinetic theory predictions from simulation results are relatively small for dissipation and heat flux and most significant deviations are observed for shear viscosity and pressure. The results indicate the range of applicability of soft particle simulations and kinetic theory for dense flows.

CLASSICAL AREAS OF PHENOMENOLOGY: Lattice Boltzmann simulation of behaviour of particles moving in blood vessels under the rolling massage

NASA Astrophysics Data System (ADS)

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

2009-07-01

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.

Contribution of different PSC types to Arctic ozone depletion caused by chlorine activation and denitrification

NASA Astrophysics Data System (ADS)

Kirner, Oliver; Khosrawi, Farah; Müller, Rolf; Weimer, Michael; Ruhnke, Roland

2017-04-01

Heterogeneous reactions on the surfaces of PSC particles and denitrification of the stratosphere are the cause for polar ozone depletion in spring. In a former study we investigated the impact of different types of PSCs on Antarctic ozone depletion with the help of the chemistry-climate model ECHAM5/MESSy Atmospheric chemistry (EMAC). In this study, we investigate the impact of PSCs on Arctic ozone loss. One standard and four sensitivity EMAC simulations (nudged with ERA-Interim) have been performed to evaluate the contribution of liquid, NAT and ice particles to ozone depletion in the Arctic winters 2010/2011 and 2015/2016 due to chlorine activation by heterogeneous chemistry on their surfaces and due to denitrification of the stratosphere. In the first three sensitivity simulations, we changed the heterogeneous chemistry on PSC particles by switching on and off the chemistry on liquid, NAT and ice particles. One further sensitivity simulation without NAT formation (only liquid and ice particles) was performed to evaluate the contribution of NAT to Arctic ozone depletion due to denitrification of the stratosphere. With the help of these different EMAC simulations, we will show the significance of liquid, NAT and ice particles to Arctic ozone depletion caused by chlorine activation and denitrification.

Novel changes in discoidal high density lipoprotein morphology: a molecular dynamics study.

PubMed

Catte, Andrea; Patterson, James C; Jones, Martin K; Jerome, W Gray; Bashtovyy, Denys; Su, Zhengchang; Gu, Feifei; Chen, Jianguo; Aliste, Marcela P; Harvey, Stephen C; Li, Ling; Weinstein, Gilbert; Segrest, Jere P

2006-06-15

ApoA-I is a uniquely flexible lipid-scavenging protein capable of incorporating phospholipids into stable particles. Here we report molecular dynamics simulations on a series of progressively smaller discoidal high density lipoprotein particles produced by incremental removal of palmitoyloleoylphosphatidylcholine via four different pathways. The starting model contained 160 palmitoyloleoylphosphatidylcholines and a belt of two antiparallel amphipathic helical lipid-associating domains of apolipoprotein (apo) A-I. The results are particularly compelling. After a few nanoseconds of molecular dynamics simulation, independent of the starting particle and method of size reduction, all simulated double belts of the four lipidated apoA-I particles have helical domains that impressively approximate the x-ray crystal structure of lipid-free apoA-I, particularly between residues 88 and 186. These results provide atomic resolution models for two of the particles produced by in vitro reconstitution of nascent high density lipoprotein particles. These particles, measuring 95 angstroms and 78 angstroms by nondenaturing gradient gel electrophoresis, correspond in composition and in size/shape (by negative stain electron microscopy) to the simulated particles with molar ratios of 100:2 and 50:2, respectively. The lipids of the 100:2 particle family form minimal surfaces at their monolayer-monolayer interface, whereas the 50:2 particle family displays a lipid pocket capable of binding a dynamic range of phospholipid molecules.

Novel Changes in Discoidal High Density Lipoprotein Morphology: A Molecular Dynamics Study

PubMed Central

Catte, Andrea; Patterson, James C.; Jones, Martin K.; Jerome, W. Gray; Bashtovyy, Denys; Su, Zhengchang; Gu, Feifei; Chen, Jianguo; Aliste, Marcela P.; Harvey, Stephen C.; Li, Ling; Weinstein, Gilbert; Segrest, Jere P.

2006-01-01

ApoA-I is a uniquely flexible lipid-scavenging protein capable of incorporating phospholipids into stable particles. Here we report molecular dynamics simulations on a series of progressively smaller discoidal high density lipoprotein particles produced by incremental removal of palmitoyloleoylphosphatidylcholine via four different pathways. The starting model contained 160 palmitoyloleoylphosphatidylcholines and a belt of two antiparallel amphipathic helical lipid-associating domains of apolipoprotein (apo) A-I. The results are particularly compelling. After a few nanoseconds of molecular dynamics simulation, independent of the starting particle and method of size reduction, all simulated double belts of the four lipidated apoA-I particles have helical domains that impressively approximate the x-ray crystal structure of lipid-free apoA-I, particularly between residues 88 and 186. These results provide atomic resolution models for two of the particles produced by in vitro reconstitution of nascent high density lipoprotein particles. These particles, measuring 95 Å and 78 Å by nondenaturing gradient gel electrophoresis, correspond in composition and in size/shape (by negative stain electron microscopy) to the simulated particles with molar ratios of 100:2 and 50:2, respectively. The lipids of the 100:2 particle family form minimal surfaces at their monolayer-monolayer interface, whereas the 50:2 particle family displays a lipid pocket capable of binding a dynamic range of phospholipid molecules. PMID:16581834

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

NASA Astrophysics Data System (ADS)

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.

Effect of particle size distribution on the hydrodynamics of dense CFB risers

NASA Astrophysics Data System (ADS)

Bakshi, Akhilesh; Khanna, Samir; Venuturumilli, Raj; Altantzis, Christos; Ghoniem, Ahmed

2015-11-01

Circulating Fluidized Beds (CFB) are favorable in the energy and chemical industries, due to their high efficiency. While accurate hydrodynamic modeling is essential for optimizing performance, most CFB riser simulations are performed assuming equally-sized solid particles, owing to limited computational resources. Even though this approach yields reasonable predictions, it neglects commonly observed experimental findings suggesting the strong effect of particle size distribution (psd) on the hydrodynamics and chemical conversion. Thus, this study is focused on the inclusion of discrete particle sizes to represent the psd and its effect on fluidization via 2D numerical simulations. The particle sizes and corresponding mass fluxes are obtained using experimental data in dense CFB riser while the modeling framework is described in Bakshi et al 2015. Simulations are conducted at two scales: (a) fine grid to resolve heterogeneous structures and (b) coarse grid using EMMS sub-grid modifications. Using suitable metrics which capture bed dynamics, this study provides insights into segregation and mixing of particles as well as highlights need for improved sub-grid models.

Lattice Boltzmann method simulations of Stokes number effects on particle motion in a channel flow

NASA Astrophysics Data System (ADS)

Zhang, Lenan; Jebakumar, Anand Samuel; Abraham, John

2016-06-01

In a recent experimental study by Lau and Nathan ["Influence of Stokes number on the velocity and concentration distributions in particle-laden jets," J. Fluid Mech. 757, 432 (2014)], it was found that particles in a turbulent pipe flow tend to migrate preferentially toward the wall or the axis depending on their Stokes number (St). Particles with a higher St (>10) are concentrated near the axis while those with lower St (<1) move toward the walls. Jebakumar et al. ["Lattice Boltzmann method simulations of Stokes number effects on particle trajectories in a wall-bounded flow," Comput. Fluids 124, 208 (2016)] have carried out simulations of a particle in a laminar channel flow to investigate this behavior. In their work, they report a similar behavior where particles with low St migrate toward the wall and oscillate about a mean position near the wall while those with high St oscillate about the channel center plane. They have explained this behavior in terms of the Saffman lift, Magnus lift, and wall repulsion forces acting on the particle. The present work extends the previous work done by Jebakumar et al. and aims to study the behavior of particles at intermediate St ranging from 10 to 20. It is in this range where the equilibrium position of the particle changes from near the wall to the axis and the particle starts oscillating about the axis. The Lattice Boltzmann method is employed to carry out this study. It is shown that the change in mean equilibrium position is related to increasing oscillations of the particle with mean position near the wall which results in the particle moving past the center plane to the opposite side. The responsible mechanisms are explained in detail.

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

DOE PAGES

Lu, Liqiang; Morris, Aaron; Li, Tingwen; ...

2017-04-18

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Liqiang; Morris, Aaron; Li, Tingwen

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

Simulations of dusty plasmas using a special-purpose computer system designed for gravitational N-body problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yamamoto, K.; Mizuno, Y.; Hibino, S.

2006-01-15

Simulations of dusty plasmas were performed using GRAPE-6, a special-purpose computer designed for gravitational N-body problems. The collective behavior of dust particles, which are injected into the plasma, was studied by means of three-dimensional computer simulations. As an example of a dusty plasma simulation, experiments on Coulomb crystals in plasmas are simulated. Formation of a quasi-two-dimensional Coulomb crystal has been observed under typical laboratory conditions. Another example was to simulate movement of dust particles in plasmas under microgravity conditions. Fully three-dimensional spherical structures of dust clouds have been observed. For the simulation of a dusty plasma in microgravity with 3x10{supmore » 4} particles, GRAPE-6 can perform the whole operation 1000 times faster than by using a Pentium 4 1.6 GHz processor.« less

Experimental study and discrete element method simulation of Geldart Group A particles in a small-scale fluidized bed

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Tingwen; Rabha, Swapna; Verma, Vikrant

Geldart Group A particles are of great importance in various chemical processes because of advantages such as ease of fluidization, large surface area, and many other unique properties. It is very challenging to model the fluidization behavior of such particles as widely reported in the literature. In this study, a pseudo-2D experimental column with a width of 5 cm, a height of 45 cm, and a depth of 0.32 cm was developed for detailed measurements of fluidized bed hydrodynamics of fine particles to facilitate the validation of computational fluid dynamic (CFD) modeling. The hydrodynamics of sieved FCC particles (Sauter meanmore » diameter of 148 µm and density of 1300 kg/m3) and NETL-32D sorbents (Sauter mean diameter of 100 µm and density of 480 kg/m3) were investigated mainly through the visualization by a high-speed camera. Numerical simulations were then conducted by using NETL’s open source code MFIX-DEM. Both qualitative and quantitative information including bed expansion, bubble characteristics, and solid movement were compared between the numerical simulations and the experimental measurement. Furthermore, the cohesive van der Waals force was incorporated in the MFIX-DEM simulations and its influences on the flow hydrodynamics were studied.« less

Experimental study and discrete element method simulation of Geldart Group A particles in a small-scale fluidized bed

DOE PAGES

Li, Tingwen; Rabha, Swapna; Verma, Vikrant; ...

2017-09-19

Geldart Group A particles are of great importance in various chemical processes because of advantages such as ease of fluidization, large surface area, and many other unique properties. It is very challenging to model the fluidization behavior of such particles as widely reported in the literature. In this study, a pseudo-2D experimental column with a width of 5 cm, a height of 45 cm, and a depth of 0.32 cm was developed for detailed measurements of fluidized bed hydrodynamics of fine particles to facilitate the validation of computational fluid dynamic (CFD) modeling. The hydrodynamics of sieved FCC particles (Sauter meanmore » diameter of 148 µm and density of 1300 kg/m3) and NETL-32D sorbents (Sauter mean diameter of 100 µm and density of 480 kg/m3) were investigated mainly through the visualization by a high-speed camera. Numerical simulations were then conducted by using NETL’s open source code MFIX-DEM. Both qualitative and quantitative information including bed expansion, bubble characteristics, and solid movement were compared between the numerical simulations and the experimental measurement. Furthermore, the cohesive van der Waals force was incorporated in the MFIX-DEM simulations and its influences on the flow hydrodynamics were studied.« less

Simulation study of charged nanoparticles confined in a rectangular tube with discrete wall charges.

PubMed

Yuet, Pak K

2006-03-28

The development of novel nanomaterials has been a subject of intense interest in recent years. An interesting structure among these materials is the so-called "pea pods" (i.e., nanoparticles confined in nanotubes). To facilitate the development and commercialization of these materials, it is important that we have an in-depth understanding of their behavior. The study of confined charged particles is particularly challenging because of the long-ranged nature of electrostatic interaction, and both interparticle and particle-confinement interactions are likely to play a role in determining the system behavior. The primary objective of this study is to develop a better understanding of the behavior of charged nanoparticles in a charged tubular confinement using Monte Carlo simulation, with particular focus on the effect of electrostatic interactions on the structure of the particles. Simulation results have shown that (i) the structuring of confined particles is associated with the asymmetry of the long-ranged interaction and (ii) factors such as confinement geometry and particle charge and size asymmetry can be manipulated to produce different particle structures. The present study represents the first step in an attempt to gain further insight into the behavior of confined nanosystems, with the ultimate objective of exploiting these characteristics, particularly the interactions between the confined particles and their external environment, in developing novel nanomaterials.

Loading relativistic Maxwell distributions in particle simulations

NASA Astrophysics Data System (ADS)

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.

Navier-Stokes simulation with constraint forces: finite-difference method for particle-laden flows and complex geometries.

PubMed

Höfler, K; Schwarzer, S

2000-06-01

Building on an idea of Fogelson and Peskin [J. Comput. Phys. 79, 50 (1988)] we describe the implementation and verification of a simulation technique for systems of non-Brownian particles in fluids at Reynolds numbers up to about 20 on the particle scale. This direct simulation technique fills a gap between simulations in the viscous regime and high-Reynolds-number modeling. It also combines sufficient computational accuracy with numerical efficiency and allows studies of several thousand, in principle arbitrarily shaped, extended and hydrodynamically interacting particles on regular work stations. We verify the algorithm in two and three dimensions for (i) single falling particles and (ii) a fluid flowing through a bed of fixed spheres. In the context of sedimentation we compute the volume fraction dependence of the mean sedimentation velocity. The results are compared with experimental and other numerical results both in the viscous and inertial regime and we find very satisfactory agreement.

Theoretic model and computer simulation of separating mixture metal particles from waste printed circuit board by electrostatic separator.

PubMed

Li, Jia; Xu, Zhenming; Zhou, Yaohe

2008-05-30

Traditionally, the mixture metals from waste printed circuit board (PCB) were sent to the smelt factory to refine pure copper. Some valuable metals (aluminum, zinc and tin) with low content in PCB were lost during smelt. A new method which used roll-type electrostatic separator (RES) to recovery low content metals in waste PCB was presented in this study. The theoretic model which was established from computing electric field and the analysis of forces on the particles was used to write a program by MATLAB language. The program was design to simulate the process of separating mixture metal particles. Electrical, material and mechanical factors were analyzed to optimize the operating parameters of separator. The experiment results of separating copper and aluminum particles by RES had a good agreement with computer simulation results. The model could be used to simulate separating other metal (tin, zinc, etc.) particles during the process of recycling waste PCBs by RES.

Research on the Stress and Material Flow with Single Particle—Simulations and Experiments

NASA Astrophysics Data System (ADS)

Zhang, Tao; Jiang, Feng; Yan, Lan; Xu, Xipeng

2017-04-01

The scratching process of particle is a complex material removal process involving cutting, plowing, and rubbing. In this study, scratch experiments under different loads are performed on a multifunctional tester for material surface. Natural diamond and Fe-Cr-Ni stainless steel are chosen as indenter and workpiece material, respectively. The cutting depth and side flow height of scratch are measured using a white light interferometer. The finite element model is developed, and the numerical simulation of scratching is conducted using AdvantEdgeTM. The simulated forces and side flow height under different cutting depths correspond well with experimental results, validating the accuracy of the scratching simulation. The mises stress distribution of the particle is presented, with the maximum stress occurring inside the particle rather than on the surface. The pressure distribution of the particle is also given, and results show that the maximum pressure occurs on the contact surface of particle and workpiece. The material flow contour is presented, and material flow direction and velocity magnitude are analyzed.

In vitro protease cleavage and computer simulations reveal the HIV-1 capsid maturation pathway

NASA Astrophysics Data System (ADS)

Ning, Jiying; Erdemci-Tandogan, Gonca; Yufenyuy, Ernest L.; Wagner, Jef; Himes, Benjamin A.; Zhao, Gongpu; Aiken, Christopher; Zandi, Roya; Zhang, Peijun

2016-12-01

HIV-1 virions assemble as immature particles containing Gag polyproteins that are processed by the viral protease into individual components, resulting in the formation of mature infectious particles. There are two competing models for the process of forming the mature HIV-1 core: the disassembly and de novo reassembly model and the non-diffusional displacive model. To study the maturation pathway, we simulate HIV-1 maturation in vitro by digesting immature particles and assembled virus-like particles with recombinant HIV-1 protease and monitor the process with biochemical assays and cryoEM structural analysis in parallel. Processing of Gag in vitro is accurate and efficient and results in both soluble capsid protein and conical or tubular capsid assemblies, seemingly converted from immature Gag particles. Computer simulations further reveal probable assembly pathways of HIV-1 capsid formation. Combining the experimental data and computer simulations, our results suggest a sequential combination of both displacive and disassembly/reassembly processes for HIV-1 maturation.

Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties

NASA Astrophysics Data System (ADS)

Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C.

2014-11-01

We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013), 10.1103/PhysRevLett.111.110601]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their behavior is similar to that of interacting particles in porous materials. Different expressions for the particle jump rates are derived from transition-state theory. Which expression should be used depends on the strength of the interparticle interactions. Analytical expressions for the self- and transport diffusion are derived when correlations, caused by memory effects in the environment, are neglected. The diffusive behavior is studied numerically with kinetic Monte Carlo (kMC) simulations, which reproduces the diffusion including correlations. The effect of correlations is studied by comparing the analytical expressions with the kMC simulations. It is found that the Maxwell-Stefan diffusion can exceed the self-diffusion. To our knowledge, this is the first time this is observed. The diffusive behavior in one-dimensional and higher-dimensional systems is qualitatively the same, with the effect of correlations decreasing for increasing dimension. The length dependence of both the self- and transport diffusion is studied for one-dimensional systems. For long lengths the self-diffusion shows a 1 /L dependence. Finally, we discuss when agreement with experiments and simulations can be expected. The assumption that particles in different cavities do not interact is expected to hold quantitatively at low and medium particle concentrations if the particles are not strongly interacting.

The effect of microscopic friction and size distributions on conditional probability distributions in soft particle packings

NASA Astrophysics Data System (ADS)

Saitoh, Kuniyasu; Magnanimo, Vanessa; Luding, Stefan

2017-10-01

Employing two-dimensional molecular dynamics (MD) simulations of soft particles, we study their non-affine responses to quasi-static isotropic compression where the effects of microscopic friction between the particles in contact and particle size distributions are examined. To quantify complicated restructuring of force-chain networks under isotropic compression, we introduce the conditional probability distributions (CPDs) of particle overlaps such that a master equation for distribution of overlaps in the soft particle packings can be constructed. From our MD simulations, we observe that the CPDs are well described by q-Gaussian distributions, where we find that the correlation for the evolution of particle overlaps is suppressed by microscopic friction, while it significantly increases with the increase of poly-dispersity.

GRAVOTURBULENT PLANETESIMAL FORMATION: THE POSITIVE EFFECT OF LONG-LIVED ZONAL FLOWS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dittrich, K.; Klahr, H.; Johansen, A., E-mail: dittrich@mpia.de

2013-02-15

Recent numerical simulations have shown long-lived axisymmetric sub- and super-Keplerian flows in protoplanetary disks. These zonal flows are found in local as well as global simulations of disks unstable to the magnetorotational instability. This paper covers our study of the strength and lifetime of zonal flows and the resulting long-lived gas over- and underdensities as functions of the azimuthal and radial size of the local shearing box. We further investigate dust particle concentrations without feedback on the gas and without self-gravity. The strength and lifetime of zonal flows increase with the radial extent of the simulation box, but decrease withmore » the azimuthal box size. Our simulations support earlier results that zonal flows have a natural radial length scale of 5-7 gas pressure scale heights. This is the first study that combines three-dimensional MHD simulations of zonal flows and dust particles feeling the gas pressure. The pressure bumps trap particles with St = 1 very efficiently. We show that St = 0.1 particles (of some centimeters in size if at 5 AU in a minimum mass solar nebula) reach a hundred-fold higher density than initially. This opens the path for particles of St = 0.1 and dust-to-gas ratio of 0.01 or for particles of St {>=} 0.5 and dust-to-gas ratio 10{sup -4} to still reach densities that potentially trigger the streaming instability and thus gravoturbulent formation of planetesimals.« less

Numerical simulation of migration behavior of uranium ore dust particles in the human respiratory tract

NASA Astrophysics Data System (ADS)

Ye, Yong-jun; Yin, An-song; Li, Zhi; Lei, Bo; Ding, De-xin

2017-04-01

There is a certain concentration of radioactive dust particles in the air of workplace of underground uranium mines. Some small diameter particles will pass through the masks and enter the respiratory tract which will cause radiation damage to the human body. In order to study deposition regularity of uranium dust in the human respiratory tract, in this paper, we firstly use the RNG turbulence model to simulate the gas flow field in the human respiratory tract Z0 ∼ Z3 level under different respiratory intensity. Then we use DPM discrete phase model to simulate the concentration, particle size distribution, deposition rate and deposition share of uranium dust particles after being filtered through the masks in the human respiratory tract Z0 to Z3 bronchus. According to the simulation results, we have got the following conclusions: the particles’ number concentration of uranium dust after being filtered through the mask in the human respiratory tract basically decreases with the increasing of particle size under different respiratory intensities on the environment of uranium mine. In addition, the intensity of respiration and the mass concentration of particles have an important influence on the deposition rate and the deposition of particles in the respiratory tract.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Romanov, Gennady; /Fermilab

CST Particle Studio combines electromagnetic field simulation, multi-particle tracking, adequate post-processing and advanced probabilistic emission model, which is the most important new capability in multipactor simulation. The emission model includes in simulation the stochastic properties of emission and adds primary electron elastic and inelastic reflection from the surfaces. The simulation of multipactor in coaxial waveguides have been performed to study the effects of the innovations on the multipactor threshold and the range over which multipactor can occur. The results compared with available previous experiments and simulations as well as the technique of MP simulation with CST PS are presented andmore » discussed.« less

Simulating variable source problems via post processing of individual particle tallies

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

2000-10-20

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 formore » 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.« less

Airflow and particle deposition simulations in health and emphysema: from in vivo to in silico animal experiments.

PubMed

Oakes, Jessica M; Marsden, Alison L; Grandmont, Celine; Shadden, Shawn C; Darquenne, Chantal; Vignon-Clementel, Irene E

2014-04-01

Image-based in silico modeling tools provide detailed velocity and particle deposition data. However, care must be taken when prescribing boundary conditions to model lung physiology in health or disease, such as in emphysema. In this study, the respiratory resistance and compliance were obtained by solving an inverse problem; a 0D global model based on healthy and emphysematous rat experimental data. Multi-scale CFD simulations were performed by solving the 3D Navier-Stokes equations in an MRI-derived rat geometry coupled to a 0D model. Particles with 0.95 μm diameter were tracked and their distribution in the lung was assessed. Seven 3D-0D simulations were performed: healthy, homogeneous, and five heterogeneous emphysema cases. Compliance (C) was significantly higher (p = 0.04) in the emphysematous rats (C = 0.37 ± 0.14 cm(3)/cmH2O) compared to the healthy rats (C = 0.25 ± 0.04 cm(3)/cmH2O), while the resistance remained unchanged (p = 0.83). There were increases in airflow, particle deposition in the 3D model, and particle delivery to the diseased regions for the heterogeneous cases compared to the homogeneous cases. The results highlight the importance of multi-scale numerical simulations to study airflow and particle distribution in healthy and diseased lungs. The effect of particle size and gravity were studied. Once available, these in silico predictions may be compared to experimental deposition data.

Combustion and Ignition Studies of Nanocomposite Energetic Materials

DTIC Science & Technology

2010-12-14

Characterization of a gas burner to simulate a propellant flame and evaluate aluminum particle combustion,” M. Jackson, M. L. Pantoya and W. Gill, Combustion...of a gas burner to simulate a propellant flame and evaluate aluminum particle combustion,” M. Jackson, M. L. Pantoya and W. Gill, Combustion and...changes in parameters such as particle size. The LFA measures these properties for bulk powders, consolidated pellets or even liquid mediums and is

Studying Spacecraft Charging via Numerical Simulations

NASA Astrophysics Data System (ADS)

Delzanno, G. L.; Moulton, D.; Meierbachtol, C.; Svyatskiy, D.; Vernon, L.

2015-12-01

The electrical charging of spacecraft due to bombarding charged particles can affect their performance and operation. We study this charging using CPIC; a particle-in-cell code specifically designed for studying plasma-material interactions [1]. CPIC is based on multi-block curvilinear meshes, resulting in near-optimal computational performance while maintaining geometric accuracy. Relevant plasma parameters are imported from the SHIELDS framework (currently under development at LANL), which simulates geomagnetic storms and substorms in the Earth's magnetosphere. Simulated spacecraft charging results of representative Van Allen Probe geometries using these plasma parameters will be presented, along with an overview of the code. [1] G.L. Delzanno, E. Camporeale, J.D. Moulton, J.E. Borovsky, E.A. MacDonald, and M.F. Thomsen, "CPIC: A Curvilinear Particle-In-Cell Code for Plasma-Material Interaction Studies," IEEE Trans. Plas. Sci., 41 (12), 3577 (2013).

DSMC simulation of two-phase plume flow with UV radiation

NASA Astrophysics Data System (ADS)

Li, Jie; Liu, Ying; Wang, Ning; Jin, Ling

2014-12-01

Rarefied gas-particle two-phase plume in which the phase of particles is liquid or solid flows from a solid propellant rocket of hypersonic vehicle flying at high altitudes, the aluminum oxide particulates not only impact the rarefied gas flow properties, but also make a great difference to plume radiation signature, so the radiation prediction of the rarefied gas-particle two-phase plume flow is very important for space target detection of hypersonic vehicles. Accordingly, this project aims to study the rarefied gas-particle two-phase flow and ultraviolet radiation (UV) characteristics. Considering a two-way interphase coupling of momentum and energy, the direct simulation Monte Carlo (DSMC) method is developed for particle phase change and the particle flow, including particulate collision, coalescence as well as separation, and a Monte Carlo ray trace model is implemented for the particulate UV radiation. A program for the numerical simulation of the gas-particle two-phase flow and radiation in which the gas flow nonequilibrium is strong is implemented as well. Ultraviolet radiation characteristics of the particle phase is studied based on the calculation of the flow field coupled with the radiation calculation, the radiation model for different size particles is analyzed, focusing on the effects of particle emission, absorption, scattering as well as the searchlight emission of the nozzle. A new approach may be proposed to describe the rarefied gas-particle two-phase plume flow and radiation transfer characteristics in this project.

A Monte Carlo simulation study for the gamma-ray/neutron dual-particle imager using rotational modulation collimator (RMC).

PubMed

Kim, Hyun Suk; Choi, Hong Yeop; Lee, Gyemin; Ye, Sung-Joon; Smith, Martin B; Kim, Geehyun

2018-03-01

The aim of this work is to develop a gamma-ray/neutron dual-particle imager, based on rotational modulation collimators (RMCs) and pulse shape discrimination (PSD)-capable scintillators, for possible applications for radioactivity monitoring as well as nuclear security and safeguards. A Monte Carlo simulation study was performed to design an RMC system for the dual-particle imaging, and modulation patterns were obtained for gamma-ray and neutron sources in various configurations. We applied an image reconstruction algorithm utilizing the maximum-likelihood expectation-maximization method based on the analytical modeling of source-detector configurations, to the Monte Carlo simulation results. Both gamma-ray and neutron source distributions were reconstructed and evaluated in terms of signal-to-noise ratio, showing the viability of developing an RMC-based gamma-ray/neutron dual-particle imager using PSD-capable scintillators.

Investigation of particle and vapor wall-loss effects on controlled wood-smoke smog-chamber experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bian, Q.; May, A. A.; Kreidenweis, Sonia M.

Here, smog chambers are extensively used to study processes that drive gas and particle evolution in the atmosphere. A limitation of these experiments is that particles and gas-phase species may be lost to chamber walls on shorter timescales than the timescales of the atmospheric processes being studied in the chamber experiments. These particle and vapor wall losses have been investigated in recent studies of secondary organic aerosol (SOA) formation, but they have not been systematically investigated in experiments of primary emissions from combustion. The semi-volatile nature of combustion emissions (e.g. from wood smoke) may complicate the behavior of particle andmore » vapor wall deposition in the chamber over the course of the experiments due to the competition between gas/particle and gas/wall partitioning. Losses of vapors to the walls may impact particle evaporation in these experiments, and potential precursors for SOA formation from combustion may be lost to the walls, causing underestimations of aerosol yields. Here, we conduct simulations to determine how particle and gas-phase wall losses contributed to the observed evolution of the aerosol during experiments in the third Fire Lab At Missoula Experiment (FLAME III). We use the TwO-Moment Aerosol Sectional (TOMAS) microphysics algorithm coupled with the organic volatility basis set (VBS) and wall-loss formulations to examine the predicted extent of particle and vapor wall losses. We limit the scope of our study to the dark periods in the chamber before photo-oxidation to simplify the aerosol system for this initial study. Our model simulations suggest that over one-third of the initial particle-phase organic mass (41 %) was lost during the experiments, and over half of this particle-organic mass loss was from direct particle wall loss (65 % of the loss) with the remainder from evaporation of the particles driven by vapor losses to the walls (35 % of the loss). We perform a series of sensitivity tests to understand uncertainties in our simulations. Uncertainty in the initial wood-smoke volatility distribution contributes 18 % uncertainty to the final particle-organic mass remaining in the chamber (relative to base-assumption simulation). We show that the total mass loss may depend on the effective saturation concentration of vapor with respect to the walls as these values currently vary widely in the literature. The details of smoke dilution during the filling of smog chambers may influence the mass loss to the walls, and a dilution of ~ 25:1 during the experiments increased particle-organic mass loss by 33 % compared to a simulation where we assume the particles and vapors are initially in equilibrium in the chamber. Finally, we discuss how our findings may influence interpretations of emission factors and SOA production in wood-smoke smog-chamber experiments.« less

Particle-based simulations of self-motile suspensions

NASA Astrophysics Data System (ADS)

Hinz, Denis F.; Panchenko, Alexander; Kim, Tae-Yeon; Fried, Eliot

2015-11-01

A simple model for simulating flows of active suspensions is investigated. The approach is based on dissipative particle dynamics. While the model is potentially applicable to a wide range of self-propelled particle systems, the specific class of self-motile bacterial suspensions is considered as a modeling scenario. To mimic the rod-like geometry of a bacterium, two dissipative particle dynamics particles are connected by a stiff harmonic spring to form an aggregate dissipative particle dynamics molecule. Bacterial motility is modeled through a constant self-propulsion force applied along the axis of each such aggregate molecule. The model accounts for hydrodynamic interactions between self-propelled agents through the pairwise dissipative interactions conventional to dissipative particle dynamics. Numerical simulations are performed using a customized version of the open-source software package LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) software package. Detailed studies of the influence of agent concentration, pairwise dissipative interactions, and Stokes friction on the statistics of the system are provided. The simulations are used to explore the influence of hydrodynamic interactions in active suspensions. For high agent concentrations in combination with dominating pairwise dissipative forces, strongly correlated motion patterns and a fluid-like spectral distributions of kinetic energy are found. In contrast, systems dominated by Stokes friction exhibit weaker spatial correlations of the velocity field. These results indicate that hydrodynamic interactions may play an important role in the formation of spatially extended structures in active suspensions.

A new approach to fluid-structure interaction within graphics hardware accelerated smooth particle hydrodynamics considering heterogeneous particle size distribution

NASA Astrophysics Data System (ADS)

Eghtesad, Adnan; Knezevic, Marko

2018-07-01

A corrective smooth particle method (CSPM) within smooth particle hydrodynamics (SPH) is used to study the deformation of an aircraft structure under high-velocity water-ditching impact load. The CSPM-SPH method features a new approach for the prediction of two-way fluid-structure interaction coupling. Results indicate that the implementation is well suited for modeling the deformation of structures under high-velocity impact into water as evident from the predicted stress and strain localizations in the aircraft structure as well as the integrity of the impacted interfaces, which show no artificial particle penetrations. To reduce the simulation time, a heterogeneous particle size distribution over a complex three-dimensional geometry is used. The variable particle size is achieved from a finite element mesh with variable element size and, as a result, variable nodal (i.e., SPH particle) spacing. To further accelerate the simulations, the SPH code is ported to a graphics processing unit using the OpenACC standard. The implementation and simulation results are described and discussed in this paper.

A new approach to fluid-structure interaction within graphics hardware accelerated smooth particle hydrodynamics considering heterogeneous particle size distribution

NASA Astrophysics Data System (ADS)

Eghtesad, Adnan; Knezevic, Marko

2017-12-01

A corrective smooth particle method (CSPM) within smooth particle hydrodynamics (SPH) is used to study the deformation of an aircraft structure under high-velocity water-ditching impact load. The CSPM-SPH method features a new approach for the prediction of two-way fluid-structure interaction coupling. Results indicate that the implementation is well suited for modeling the deformation of structures under high-velocity impact into water as evident from the predicted stress and strain localizations in the aircraft structure as well as the integrity of the impacted interfaces, which show no artificial particle penetrations. To reduce the simulation time, a heterogeneous particle size distribution over a complex three-dimensional geometry is used. The variable particle size is achieved from a finite element mesh with variable element size and, as a result, variable nodal (i.e., SPH particle) spacing. To further accelerate the simulations, the SPH code is ported to a graphics processing unit using the OpenACC standard. The implementation and simulation results are described and discussed in this paper.

Single-particle aerosol mass spectrometry for the detection and identification of chemical warfare agent simulants.

PubMed

Martin, Audrey N; Farquar, George R; Frank, Matthias; Gard, Eric E; Fergenson, David P

2007-08-15

Single-particle aerosol mass spectrometry (SPAMS) was used for the real-time detection of liquid nerve agent simulants. A total of 1000 dual-polarity time-of-flight mass spectra were obtained for micrometer-sized single particles each of dimethyl methyl phosphonate, diethyl ethyl phosphonate, diethyl phosphoramidate, and diethyl phthalate using laser fluences between 0.58 and 7.83 nJ/microm2, and mass spectral variation with laser fluence was studied. The mass spectra obtained allowed identification of single particles of the chemical warfare agent (CWA) simulants at each laser fluence used although lower laser fluences allowed more facile identification. SPAMS is presented as a promising real-time detection system for the presence of CWAs.

2D Implosion Simulations with a Kinetic Particle Code

NASA Astrophysics Data System (ADS)

Sagert, Irina; Even, Wesley; Strother, Terrance

2017-10-01

Many problems in laboratory and plasma physics are subject to flows that move between the continuum and the kinetic regime. We discuss two-dimensional (2D) implosion simulations that were performed using a Monte Carlo kinetic particle code. The application of kinetic transport theory is motivated, in part, by the occurrence of non-equilibrium effects in inertial confinement fusion (ICF) capsule implosions, which cannot be fully captured by hydrodynamics simulations. Kinetic methods, on the other hand, are able to describe both, continuum and rarefied flows. We perform simple 2D disk implosion simulations using one particle species and compare the results to simulations with the hydrodynamics code RAGE. The impact of the particle mean-free-path on the implosion is also explored. In a second study, we focus on the formation of fluid instabilities from induced perturbations. I.S. acknowledges support through the Director's fellowship from Los Alamos National Laboratory. This research used resources provided by the LANL Institutional Computing Program.

Energetic Particle Loss Estimates in W7-X

NASA Astrophysics Data System (ADS)

Lazerson, Samuel; Akaslompolo, Simppa; Drevlak, Micheal; Wolf, Robert; Darrow, Douglass; Gates, David; W7-X Team

2017-10-01

The collisionless loss of high energy H+ and D+ ions in the W7-X device are examined using the BEAMS3D code. Simulations of collisionless losses are performed for a large ensemble of particles distributed over various flux surfaces. A clear loss cone of particles is present in the distribution for all particles. These simulations are compared against slowing down simulations in which electron impact, ion impact, and pitch angle scattering are considered. Full device simulations allow tracing of particle trajectories to the first wall components. These simulations provide estimates for placement of a novel set of energetic particle detectors. Recent performance upgrades to the code are allowing simulations with > 1000 processors providing high fidelity simulations. Speedup and future works are discussed. DE-AC02-09CH11466.

Study of flow fractionation characteristics of magnetic chromatography utilizing high-temperature superconducting bulk magnet.

PubMed

Fukui, Satoshi; Shoji, Yoshihiro; Ogawa, Jun; Oka, Tetsuo; Yamaguchi, Mitsugi; Sato, Takao; Ooizumi, Manabu; Imaizumi, Hiroshi; Ohara, Takeshi

2009-02-01

We present numerical simulation of separating magnetic particles with different magnetic susceptibilities by magnetic chromatography using a high-temperature superconducting bulk magnet. The transient transport is numerically simulated for two kinds of particles having different magnetic susceptibilities. The time evolutions were calculated for the particle concentration in the narrow channel of the spiral arrangement placed in the magnetic field. The field is produced by the highly magnetized high-temperature superconducting bulk magnet. The numerical results show the flow velocity difference of the particle transport corresponding to the difference in the magnetic susceptibility, as well as the possible separation of paramagnetic particles of 20 nm diameter.

Non-Newtonian particulate flow simulation: A direct-forcing immersed boundary-lattice Boltzmann approach

NASA Astrophysics Data System (ADS)

Amiri Delouei, A.; Nazari, M.; Kayhani, M. H.; Kang, S. K.; Succi, S.

2016-04-01

In the current study, a direct-forcing immersed boundary-non-Newtonian lattice Boltzmann method (IB-NLBM) is developed to investigate the sedimentation and interaction of particles in shear-thinning and shear-thickening fluids. In the proposed IB-NLBM, the non-linear mechanics of non-Newtonian particulate flows is detected by combination of the most desirable features of immersed boundary and lattice Boltzmann methods. The noticeable roles of non-Newtonian behavior on particle motion, settling velocity and generalized Reynolds number are investigated by simulating benchmark problem of one-particle sedimentation under the same generalized Archimedes number. The effects of extra force due to added accelerated mass are analyzed on the particle motion which have a significant impact on shear-thinning fluids. For the first time, the phenomena of interaction among the particles, such as Drafting, Kissing, and Tumbling in non-Newtonian fluids are investigated by simulation of two-particle sedimentation and twelve-particle sedimentation. The results show that increasing the shear-thickening behavior of fluid leads to a significant increase in the kissing time. Moreover, the transverse position of particles for shear-thinning fluids during the tumbling interval is different from Newtonian and the shear-thickening fluids. The present non-Newtonian particulate study can be applied in several industrial and scientific applications, like the non-Newtonian sedimentation behavior of particles in food industrial and biological fluids.

Deposition behavior of mixed binary metallic powders in cold spraying process

NASA Astrophysics Data System (ADS)

Zhou, X. L.; Mou, S. J.; Wu, X. K.; Zhang, J. S.

2011-10-01

In the present study, Zn/Al composite coating was selected for the typical case to study the deposition behavior and the deformation of binary mixing particles in cold spraying process by means of an experiment and numerical simulation. The experimental results demonstrated that the coating had a dense microstructure, and that Zn and Al were uniformly distributed in the coating. Al particles deformed more severely than Zn particles, and extensively deformed Al particles had a local jet-metallic mixing area. The steel substrate underwent a small amount of deformation when impacted by Zn particles, whereas the substrate did not deform when impacted by Al particles. XRD results show that the Zn/Al composite coating did not form a new phase, and only resulted in the mechanical mixing of Zn and Al, producing a pseudo-alloy coating. In addition, a binary Zn/Al multiparticle impact was first simulated using the finite element analysis software ANSYS/LS-DYNA. The effective plastic strain contour, which enabled the description of the particle deposit procedure, was demonstrated. The plastic deformation evolution of Zn and Al particles in the composite coating was analyzed individually, and the curves of effective plastic strain versus time of typical monitored elements at the edge of the Zn and Al particles were plotted. The simulations showed good concordance with the experimental results.

Analysis of wind-blown sand movement over transverse dunes.

PubMed

Jiang, Hong; Huang, Ning; Zhu, Yuanjian

2014-12-01

Wind-blown sand movement often occurs in a very complicated desert environment where sand dunes and ripples are the basic forms. However, most current studies on the theoretic and numerical models of wind-blown sand movement only consider ideal conditions such as steady wind velocity, flat sand surface, etc. In fact, the windward slope gradient plays a great role in the lift-off and sand particle saltation. In this paper, we propose a numerical model for the coupling effect between wind flow and saltating sand particles to simulate wind-blown sand movement over the slope surface and use the SIMPLE algorithm to calculate wind flow and simulate sands transport by tracking sand particle trajectories. We furthermore compare the result of numerical simulation with wind tunnel experiments. These results prove that sand particles have obvious effect on wind flow, especially that over the leeward slope. This study is a preliminary study on windblown sand movement in a complex terrain, and is of significance in the control of dust storms and land desertification.

Analysis of Wind-blown Sand Movement over Transverse Dunes

PubMed Central

Jiang, Hong; Huang, Ning; Zhu, Yuanjian

2014-01-01

Wind-blown sand movement often occurs in a very complicated desert environment where sand dunes and ripples are the basic forms. However, most current studies on the theoretic and numerical models of wind-blown sand movement only consider ideal conditions such as steady wind velocity, flat sand surface, etc. In fact, the windward slope gradient plays a great role in the lift-off and sand particle saltation. In this paper, we propose a numerical model for the coupling effect between wind flow and saltating sand particles to simulate wind-blown sand movement over the slope surface and use the SIMPLE algorithm to calculate wind flow and simulate sands transport by tracking sand particle trajectories. We furthermore compare the result of numerical simulation with wind tunnel experiments. These results prove that sand particles have obvious effect on wind flow, especially that over the leeward slope. This study is a preliminary study on windblown sand movement in a complex terrain, and is of significance in the control of dust storms and land desertification. PMID:25434372

Modeling the Radiation Belts During a Geomagnetic Storm

NASA Astrophysics Data System (ADS)

Glocer, A.; Fok, M.; Toth, G.

2009-05-01

We utilize the Radiation Belt Environment (RBE) model to simulate the radiation belt electrons during a geomagnetic storm. Particularly, we focus on the relative contribution of whistler mode wave-particle interactions and radial diffusion associated with rapid changes in the magnetospheric magnetic field. In our study, the RBE model obtains a realistic magnetic field from the BATS-R-US magnetosphere model at a regular, but adjustable, cadence. We simulate the storm with and without wave particle interactions, and with different frequencies for updating the magnetic field. The impacts of the wave-particle interactions, and the rapid variations in the magnetospheric magnetic field, can then be studied. Simulation results are also extracted along various satellite trajectories for direct comparison where appropriate.

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

NASA Astrophysics Data System (ADS)

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.

Mode structure symmetry breaking of energetic particle driven beta-induced Alfvén eigenmode

NASA Astrophysics Data System (ADS)

Lu, Z. X.; Wang, X.; Lauber, Ph.; Zonca, F.

2018-01-01

The mode structure symmetry breaking of energetic particle driven Beta-induced Alfvén Eigenmode (BAE) is studied based on global theory and simulation. The weak coupling formula gives a reasonable estimate of the local eigenvalue compared with global hybrid simulation using XHMGC. The non-perturbative effect of energetic particles on global mode structure symmetry breaking in radial and parallel (along B) directions is demonstrated. With the contribution from energetic particles, two dimensional (radial and poloidal) BAE mode structures with symmetric/asymmetric tails are produced using an analytical model. It is demonstrated that the symmetry breaking in radial and parallel directions is intimately connected. The effects of mode structure symmetry breaking on nonlinear physics, energetic particle transport, and the possible insight for experimental studies are discussed.

Effect of particle size and percentages of Boron carbide on the thermal neutron radiation shielding properties of HDPE/B4C composite: Experimental and simulation studies

NASA Astrophysics Data System (ADS)

Soltani, Zahra; Beigzadeh, Amirmohammad; Ziaie, Farhood; Asadi, Eskandar

2016-10-01

In this paper the effects of particle size and weight percentage of the reinforcement phase on the absorption ability of thermal neutron by HDPE/B4C composites were investigated by means of Monte-Carlo simulation method using MCNP code and experimental studies. The composite samples were prepared using the HDPE filled with different weight percentages of Boron carbide powder in the form of micro and nano particles. Micro and nano composite were prepared under the similar mixing and moulding processes. The samples were subjected to thermal neutron radiation. Neutron shielding efficiency in terms of the neutron transmission fractions of the composite samples were investigated and compared with simulation results. According to the simulation results, the particle size of the radiation shielding material has an important role on the shielding efficiency. By decreasing the particle size of shielding material in each weight percentages of the reinforcement phase, better radiation shielding properties were obtained. It seems that, decreasing the particle size and homogeneous distribution of nano forms of B4C particles, cause to increase the collision probability between the incident thermal neutron and the shielding material which consequently improve the radiation shielding properties. So, this result, propose the feasibility of nano composite as shielding material to have a high performance shielding characteristic, low weight and low thick shielding along with economical benefit.

SU-F-T-149: Development of the Monte Carlo Simulation Platform Using Geant4 for Designing Heavy Ion Therapy Beam Nozzle

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, Jae-ik; Yoo, SeungHoon; Cho, Sungho

Purpose: The significant issue of particle therapy such as proton and carbon ion was a accurate dose delivery from beam line to patient. For designing the complex delivery system, Monte Carlo simulation can be used for the simulation of various physical interaction in scatters and filters. In this report, we present the development of Monte Carlo simulation platform to help design the prototype of particle therapy nozzle and performed the Monte Carlo simulation using Geant4. Also we show the prototype design of particle therapy beam nozzle for Korea Heavy Ion Medical Accelerator (KHIMA) project in Korea Institute of Radiological andmore » Medical Science(KIRAMS) at Republic of Korea. Methods: We developed a simulation platform for particle therapy beam nozzle using Geant4. In this platform, the prototype nozzle design of Scanning system for carbon was simply designed. For comparison with theoretic beam optics, the beam profile on lateral distribution at isocenter is compared with Mont Carlo simulation result. From the result of this analysis, we can expected the beam spot property of KHIMA system and implement the spot size optimization for our spot scanning system. Results: For characteristics study of scanning system, various combination of the spot size from accerlator with ridge filter and beam monitor was tested as simple design for KHIMA dose delivery system. Conclusion: In this report, we presented the part of simulation platform and the characteristics study. This study is now on-going in order to develop the simulation platform including the beam nozzle and the dose verification tool with treatment planning system. This will be presented as soon as it is become available.« less

Simulation of quantum dynamics with integrated photonics

NASA Astrophysics Data System (ADS)

Sansoni, Linda; Sciarrino, Fabio; Mataloni, Paolo; Crespi, Andrea; Ramponi, Roberta; Osellame, Roberto

2012-12-01

In recent years, quantum walks have been proposed as promising resources for the simulation of physical quantum systems. In fact it is widely adopted to simulate quantum dynamics. Up to now single particle quantum walks have been experimentally demonstrated by different approaches, while only few experiments involving many-particle quantum walks have been realized. Here we simulate the 2-particle dynamics on a discrete time quantum walk, built on an array of integrated waveguide beam splitters. The polarization independence of the quantum walk circuit allowed us to exploit the polarization entanglement to encode the symmetry of the two-photon wavefunction, thus the bunching-antibunching behavior of non interacting bosons and fermions has been simulated. We have also characterized the possible distinguishability and decoherence effects arising in such a structure. This study is necessary in view of the realization of a quantum simulator based on an integrated optical array built on a large number of beam splitters.

ISSARS Aerosol Database : an Incorporation of Atmospheric Particles into a Universal Tool to Simulate Remote Sensing Instruments

NASA Technical Reports Server (NTRS)

Goetz, Michael B.

2011-01-01

The Instrument Simulator Suite for Atmospheric Remote Sensing (ISSARS) entered its third and final year of development with an overall goal of providing a unified tool to simulate active and passive space borne atmospheric remote sensing instruments. These simulations focus on the atmosphere ranging from UV to microwaves. ISSARS handles all assumptions and uses various models on scattering and microphysics to fill the gaps left unspecified by the atmospheric models to create each instrument's measurements. This will help benefit mission design and reduce mission cost, create efficient implementation of multi-instrument/platform Observing System Simulation Experiments (OSSE), and improve existing models as well as new advanced models in development. In this effort, various aerosol particles are incorporated into the system, and a simulation of input wavelength and spectral refractive indices related to each spherical test particle(s) generate its scattering properties and phase functions. These atmospheric particles being integrated into the system comprise the ones observed by the Multi-angle Imaging SpectroRadiometer(MISR) and by the Multiangle SpectroPolarimetric Imager(MSPI). In addition, a complex scattering database generated by Prof. Ping Yang (Texas A&M) is also incorporated into this aerosol database. Future development with a radiative transfer code will generate a series of results that can be validated with results obtained by the MISR and MSPI instruments; nevertheless, test cases are simulated to determine the validity of various plugin libraries used to determine or gather the scattering properties of particles studied by MISR and MSPI, or within the Single-scattering properties of tri-axial ellipsoidal mineral dust particles database created by Prof. Ping Yang.

The role of angled-tip microcatheter and microsphere injection velocity in liver radioembolization: A computational particle-hemodynamics study.

PubMed

Aramburu, Jorge; Antón, Raúl; Rivas, Alejandro; Ramos, Juan Carlos; Sangro, Bruno; Bilbao, José Ignacio

2017-12-01

Liver radioembolization is a promising treatment option for combating liver tumors. It is performed by placing a microcatheter in the hepatic artery and administering radiation-emitting microspheres through the arterial bloodstream so that they get lodged in the tumoral bed. In avoiding nontarget radiation, the standard practice is to conduct a pretreatment, in which the microcatheter location and injection velocity are decided. However, between pretreatment and actual treatment, some of the parameters that influence the particle distribution in the liver can vary, resulting in radiation-induced complications. The present study aims to analyze the influence of a commercially available microcatheter with an angled tip and particle injection velocity in terms of segment-to-segment particle distribution. Specifically, 4 tip orientations and 2 injection velocities are combined to yield a set of 8 numerical simulations of the particle-hemodynamics in a patient-specific truncated hepatic artery. For each simulation, 4 cardiac pulses are simulated. Particles are injected during the first cycle, and the remaining pulses enable the majority of the injected particles to exit the computational domain. Results indicate that, in terms of injection velocity, particles are more spread out in the cross-sectional lumen areas as the injection velocity increases. The tip's orientation also plays a role because it influences the near-tip hemodynamics, therefore altering the particle travel through the hepatic artery. However, results suggest that particle distribution tries to match the blood flow split, therefore particle injection velocity and microcatheter tip orientation playing a minor role in segment-to-segment particle distribution. Copyright © 2017 John Wiley & Sons, Ltd.

Numerical simulation for the air entrainment of aerated flow with an improved multiphase SPH model

NASA Astrophysics Data System (ADS)

Wan, Hang; Li, Ran; Pu, Xunchi; Zhang, Hongwei; Feng, Jingjie

2017-11-01

Aerated flow is a complex hydraulic phenomenon that exists widely in the field of environmental hydraulics. It is generally characterised by large deformation and violent fragmentation of the free surface. Compared to Euler methods (volume of fluid (VOF) method or rigid-lid hypothesis method), the existing single-phase Smooth Particle Hydrodynamics (SPH) method has performed well for solving particle motion. A lack of research on interphase interaction and air concentration, however, has affected the application of SPH model. In our study, an improved multiphase SPH model is presented to simulate aeration flows. A drag force was included in the momentum equation to ensure accuracy of the air particle slip velocity. Furthermore, a calculation method for air concentration is developed to analyse the air entrainment characteristics. Two studies were used to simulate the hydraulic and air entrainment characteristics. And, compared with the experimental results, the simulation results agree with the experimental results well.

Optimisation of 12 MeV electron beam simulation using variance reduction technique

NASA Astrophysics Data System (ADS)

Jayamani, J.; Termizi, N. A. S. Mohd; Kamarulzaman, F. N. Mohd; Aziz, M. Z. Abdul

2017-05-01

Monte Carlo (MC) simulation for electron beam radiotherapy consumes a long computation time. An algorithm called variance reduction technique (VRT) in MC was implemented to speed up this duration. This work focused on optimisation of VRT parameter which refers to electron range rejection and particle history. EGSnrc MC source code was used to simulate (BEAMnrc code) and validate (DOSXYZnrc code) the Siemens Primus linear accelerator model with the non-VRT parameter. The validated MC model simulation was repeated by applying VRT parameter (electron range rejection) that controlled by global electron cut-off energy 1,2 and 5 MeV using 20 × 107 particle history. 5 MeV range rejection generated the fastest MC simulation with 50% reduction in computation time compared to non-VRT simulation. Thus, 5 MeV electron range rejection utilized in particle history analysis ranged from 7.5 × 107 to 20 × 107. In this study, 5 MeV electron cut-off with 10 × 107 particle history, the simulation was four times faster than non-VRT calculation with 1% deviation. Proper understanding and use of VRT can significantly reduce MC electron beam calculation duration at the same time preserving its accuracy.

Monte Carlo parametric studies of neutron interrogation with the Associated Particle Technique for cargo container inspections

NASA Astrophysics Data System (ADS)

Deyglun, Clément; Carasco, Cédric; Pérot, Bertrand

2014-06-01

The detection of Special Nuclear Materials (SNM) by neutron interrogation is extensively studied by Monte Carlo simulation at the Nuclear Measurement Laboratory of CEA Cadarache (French Alternative Energies and Atomic Energy Commission). The active inspection system is based on the Associated Particle Technique (APT). Fissions induced by tagged neutrons (i.e. correlated to an alpha particle in the DT neutron generator) in SNM produce high multiplicity coincidences which are detected with fast plastic scintillators. At least three particles are detected in a short time window following the alpha detection, whereas nonnuclear materials mainly produce single events, or pairs due to (n,2n) and (n,n'γ) reactions. To study the performances of an industrial cargo container inspection system, Monte Carlo simulations are performed with the MCNP-PoliMi transport code, which records for each neutron history the relevant information: reaction types, position and time of interactions, energy deposits, secondary particles, etc. The output files are post-processed with a specific tool developed with ROOT data analysis software. Particles not correlated with an alpha particle (random background), counting statistics, and time-energy resolutions of the data acquisition system are taken into account in the numerical model. Various matrix compositions, suspicious items, SNM shielding and positions inside the container, are simulated to assess the performances and limitations of an industrial system.

Bio-Inspired Multi-Functional Drug Transport Design Concept and Simulations.

PubMed

Pidaparti, Ramana M; Cartin, Charles; Su, Guoguang

2017-04-25

In this study, we developed a microdevice concept for drug/fluidic transport taking an inspiration from supramolecular motor found in biological cells. Specifically, idealized multi-functional design geometry (nozzle/diffuser/nozzle) was developed for (i) fluidic/particle transport; (ii) particle separation; and (iii) droplet generation. Several design simulations were conducted to demonstrate the working principles of the multi-functional device. The design simulations illustrate that the proposed design concept is feasible for multi-functionality. However, further experimentation and optimization studies are needed to fully evaluate the multifunctional device concept for multiple applications.

Particle tagging and its implications for stellar population dynamics

NASA Astrophysics Data System (ADS)

Le Bret, Theo; Pontzen, Andrew; Cooper, Andrew P.; Frenk, Carlos; Zolotov, Adi; Brooks, Alyson M.; Governato, Fabio; Parry, Owen H.

2017-07-01

We establish a controlled comparison between the properties of galactic stellar haloes obtained with hydrodynamical simulations and with 'particle tagging'. Tagging is a fast way to obtain stellar population dynamics: instead of tracking gas and star formation, it 'paints' stars directly on to a suitably defined subset of dark matter particles in a collisionless, dark-matter-only simulation. Our study shows that 'live' particle tagging schemes, where stellar masses are painted on to the dark matter particles dynamically throughout the simulation, can generate good fits to the hydrodynamical stellar density profiles of a central Milky Way-like galaxy and its most prominent substructure. Energy diffusion processes are crucial to reshaping the distribution of stars in infalling spheroidal systems and hence the final stellar halo. We conclude that the success of any particular tagging scheme hinges on this diffusion being taken into account, and discuss the role of different subgrid feedback prescriptions in driving this diffusion.

Use of /sup 3/He/sup + +/ ICRF minority heating to simulate alpha particle heating

DOEpatents

Post, D.E. Jr.; Hwang, D.Q.; Hovey, J.

1983-11-16

It is an object of the present invention to provide a better understanding of alpha particle behavior in a magnetically confined, energetic plasma. Another object of the present invention is to provide an improved means and method for studying and measuring the energy distribution of heated alpha particles in a confined plasma. Yet another object of the present invention is to permit detailed analysis of energetic alpha particle behavior in a magnetically confined plasma for use in near term fusion reactor experiments. A still further object of the present invention is to simulate energetic alpha particle behavior in a deuterium-tritium plasma confined in a fusion reactor without producing the neutron activation associated with the thus produced alpha particles.

Linear response approach to active Brownian particles in time-varying activity fields

NASA Astrophysics Data System (ADS)

Merlitz, Holger; Vuijk, Hidde D.; Brader, Joseph; Sharma, Abhinav; Sommer, Jens-Uwe

2018-05-01

In a theoretical and simulation study, active Brownian particles (ABPs) in three-dimensional bulk systems are exposed to time-varying sinusoidal activity waves that are running through the system. A linear response (Green-Kubo) formalism is applied to derive fully analytical expressions for the torque-free polarization profiles of non-interacting particles. The activity waves induce fluxes that strongly depend on the particle size and may be employed to de-mix mixtures of ABPs or to drive the particles into selected areas of the system. Three-dimensional Langevin dynamics simulations are carried out to verify the accuracy of the linear response formalism, which is shown to work best when the particles are small (i.e., highly Brownian) or operating at low activity levels.

Cell structures caused by settling particles in turbulent Rayleigh-Bénard convection

NASA Astrophysics Data System (ADS)

Lee, Changhoon; Park, Sangro

2016-11-01

Turbulent thermal convection is an important phenomenon frequently found in nature and industrial processes, often with laden particles. In the last several decades, the vast majority of studies have addressed single phase convective flow with focus on the scaling relation of flow parameters associated with heat transfer. Particle-laden Rayleigh-Bénard convection, however, has not been sufficiently studied. In this study, modulation of cell structures by settling particles in turbulent Rayleigh-Bénard convection in a doubly periodic square channel is investigated using direct numerical simulation with a point particle approach. Flow parameters are fixed at Rayleigh number=106, Prandtl number=0.7, the aspect ratio=6, and Froude number=0.19. We report from the simulations that settling heavy particles modulate irregular large-scale thermal plume structures into organized polygonal cell structures. Different shapes of flow structures are obtained for different particle diameters and mass loadings. We found that polygonal cell structures arise due to asymmetric feedback force exerted by particles onto hot and cold plumes. Increasing the number of particles augments the asymmetry and the polygonal cell structures become smaller, eventually going to the hexagonal structures.

Pairwise Interaction Extended Point-Particle (PIEP) model for multiphase jets and sedimenting particles

NASA Astrophysics Data System (ADS)

Liu, Kai; Balachandar, S.

2017-11-01

We perform a series of Euler-Lagrange direct numerical simulations (DNS) for multiphase jets and sedimenting particles. The forces the flow exerts on the particles in these two-way coupled simulations are computed using the Basset-Bousinesq-Oseen (BBO) equations. These forces do not explicitly account for particle-particle interactions, even though such pairwise interactions induced by the perturbations from neighboring particles may be important especially when the particle volume fraction is high. Such effects have been largely unaddressed in the literature. Here, we implement the Pairwise Interaction Extended Point-Particle (PIEP) model to simulate the effect of neighboring particle pairs. A simple collision model is also applied to avoid unphysical overlapping of solid spherical particles. The simulation results indicate that the PIEP model provides a more elaborative and complicated movement of the dispersed phase (droplets and particles). Office of Naval Research (ONR) Multidisciplinary University Research Initiative (MURI) project N00014-16-1-2617.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acciarri, R.; Adams, C.; An, R.

Here, we present several studies of convolutional neural networks applied to data coming from the MicroBooNE detector, a liquid argon time projection chamber (LArTPC). The algorithms studied include the classification of single particle images, the localization of single particle and neutrino interactions in an image, and the detection of a simulated neutrino event overlaid with cosmic ray backgrounds taken from real detector data. These studies demonstrate the potential of convolutional neural networks for particle identification or event detection on simulated neutrino interactions. Lastly, we also address technical issues that arise when applying this technique to data from a large LArTPCmore » at or near ground level.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acciarri, R.; Adams, C.; An, R.

We present several studies of convolutional neural networks applied to data coming from the MicroBooNE detector, a liquid argon time projection chamber (LArTPC). The algorithms studied include the classification of single particle images, the localization of single particle and neutrino interactions in an image, and the detection of a simulated neutrino event overlaid with cosmic ray backgrounds taken from real detector data. These studies demonstrate the potential of convolutional neural networks for particle identification or event detection on simulated neutrino interactions. We also address technical issues that arise when applying this technique to data from a large LArTPC at ormore » near ground level.« less

A MD simulation and analysis for aggregation behaviors of nanoscale zero-valent iron particles in water via MS.

PubMed

Zhao, Ying; Liu, Dongmei; Tang, Huan; Lu, Jing; Cui, Fuyi

2014-01-01

With the development of nanotechnology, more nanomaterials will enter into water environment system. Studying the existing form of nanomaterials in water environment will help people benefit from the correct use of them and to reduce the harm to human caused by them for some nanomaterials can bring polluting effect. Aggregation is a main behavior for nanoparticle in water environment. NZVI are used widely in many fields resulting in more NZVI in water environment. Molecular dynamics simulations and Materials Studio software are used to investigate the microaggregation behaviors of NZVI particles. Two scenes are involved: (1) particle size of NZVI in each simulation system is the same, but initial distance of two NZVI particles is different; (2) initial distance of two NZVI particles in each simulation system is the same, but particle size of NZVI is different. Atomistic trajectory, NP activity, total energy, and adsorption of H2O are analyzed with MS. The method provides new quantitative insight into the structure, energy, and dynamics of the aggregation behaviors of NZVI particles in water. It is necessary to understand microchange of NPs in water because it can provide theoretical research that is used to reduce polluting effect of NPs on water environment.

A MD Simulation and Analysis for Aggregation Behaviors of Nanoscale Zero-Valent Iron Particles in Water via MS

PubMed Central

Liu, Dongmei; Tang, Huan; Lu, Jing; Cui, Fuyi

2014-01-01

With the development of nanotechnology, more nanomaterials will enter into water environment system. Studying the existing form of nanomaterials in water environment will help people benefit from the correct use of them and to reduce the harm to human caused by them for some nanomaterials can bring polluting effect. Aggregation is a main behavior for nanoparticle in water environment. NZVI are used widely in many fields resulting in more NZVI in water environment. Molecular dynamics simulations and Materials Studio software are used to investigate the microaggregation behaviors of NZVI particles. Two scenes are involved: (1) particle size of NZVI in each simulation system is the same, but initial distance of two NZVI particles is different; (2) initial distance of two NZVI particles in each simulation system is the same, but particle size of NZVI is different. Atomistic trajectory, NP activity, total energy, and adsorption of H2O are analyzed with MS. The method provides new quantitative insight into the structure, energy, and dynamics of the aggregation behaviors of NZVI particles in water. It is necessary to understand microchange of NPs in water because it can provide theoretical research that is used to reduce polluting effect of NPs on water environment. PMID:25250388

Simulation of orientational coherent effects via Geant4

NASA Astrophysics Data System (ADS)

Bagli, E.; Asai, M.; Brandt, D.; Dotti, A.; Guidi, V.; Verderi, M.; Wright, D.

2017-10-01

Simulation of orientational coherent effects via Geant4 beam manipulation of high-and very-high-energy particle beams is a hot topic in accelerator physics. Coherent effects of ultra-relativistic particles in bent crystals allow the steering of particle trajectories thanks to the strong electrical field generated between atomic planes. Recently, a collimation experiment with bent crystals was carried out at the CERN-LHC, paving the way to the usage of such technology in current and future accelerators. Geant4 is a widely used object-oriented tool-kit for the Monte Carlo simulation of the interaction of particles with matter in high-energy physics. Moreover, its areas of application include also nuclear and accelerator physics, as well as studies in medical and space science. We present the first Geant4 extension for the simulation of orientational effects in straight and bent crystals for high energy charged particles. The model allows the manipulation of particle trajectories by means of straight and bent crystals and the scaling of the cross sections of hadronic and electromagnetic processes for channeled particles. Based on such a model, an extension of the Geant4 toolkit has been developed. The code and the model have been validated by comparison with published experimental data regarding the deflection efficiency via channeling and the variation of the rate of inelastic nuclear interactions.

Evaluating simulant materials for understanding cranial backspatter from a ballistic projectile.

PubMed

Das, Raj; Collins, Alistair; Verma, Anurag; Fernandez, Justin; Taylor, Michael

2015-05-01

In cranial wounds resulting from a gunshot, the study of backspatter patterns can provide information about the actual incidents by linking material to surrounding objects. This study investigates the physics of backspatter from a high-speed projectile impact and evaluates a range of simulant materials using impact tests. Next, we evaluate a mesh-free method called smoothed particle hydrodynamics (SPH) to model the splashing mechanism during backspatter. The study has shown that a projectile impact causes fragmentation at the impact site, while transferring momentum to fragmented particles. The particles travel along the path of least resistance, leading to partial material movement in the reverse direction of the projectile motion causing backspatter. Medium-density fiberboard is a better simulant for a human skull than polycarbonate, and lorica leather is a better simulant for a human skin than natural rubber. SPH is an effective numerical method for modeling the high-speed impact fracture and fragmentations. © 2015 American Academy of Forensic Sciences.

Simulation of hydrodynamics using large eddy simulation-second-order moment model in circulating fluidized beds

NASA Astrophysics Data System (ADS)

Juhui, Chen; Yanjia, Tang; Dan, Li; Pengfei, Xu; Huilin, Lu

2013-07-01

Flow behavior of gas and particles is predicted by the large eddy simulation of gas-second order moment of solid model (LES-SOM model) in the simulation of flow behavior in CFB. This study shows that the simulated solid volume fractions along height using a two-dimensional model are in agreement with experiments. The velocity, volume fraction and second-order moments of particles are computed. The second-order moments of clusters are calculated. The solid volume fraction, velocity and second order moments are compared at the three different model constants.

SU-G-JeP1-13: Innovative Tracking Detector for Dose Monitoring in Hadron Therapy: Realization and Monte Carlo Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rucinski, A; Mancini-Terracciano, C; Paramatti, R

2016-06-15

Purpose: Development of strategies to monitor range uncertainties is necessary to improve treatment planning in Charged Particle Therapy (CPT) and fully exploit the advantages of ion beams. Our group developed (within the framework of the INSIDE project funded by the Italian research ministry) and is currently building a compact detector Dose Profiler (DP) able to backtrack charged secondary particles produced in the patient during the irradiation. Furthermore we are studying monitoring strategy exploiting charged secondary emission profiles to control the range of the ion beam. Methods: This contribution reports on the DP detector design and construction status. The detector consistsmore » of a charged secondary tracker composed of scintillating fiber layers and a LYSO calorimeter for particles energy measurement.The detector layout has been optimized using the FLUKA Monte Carlo (MC) simulation software. The simulation of a 220 MeV Carbon beam impinging on a PMMA target has been performed to study the detector response, exploiting previous secondary radiation measurements performed by our group. The emission profile of charged secondary particles was reconstructed backtracking the particles to their generation point to benchmark the DP performances. Results: The DP construction status, including the technological details will be presented. The feasibility of range monitoring with DP will be demonstrated by means of MC studies. The correlation of the charged secondary particles emission shape with the position of the Bragg peak (BP) will be shown, as well as the spatial resolution achievable on the BP position estimation (less than 3 mm) in the clinical like conditions. Conclusion: The simulation studies supported the feasibility of an accurate range monitoring technique exploiting the use of charged secondary fragments emitted during the particle therapy treatment. The DP experimental tests are foreseen in 2016, at CNAO particle therapy center in Pavia.« less

Space Earthquake Perturbation Simulation (SEPS) an application based on Geant4 tools to model and simulate the interaction between the Earthquake and the particle trapped on the Van Allen belt

NASA Astrophysics Data System (ADS)

Ambroglini, Filippo; Jerome Burger, William; Battiston, Roberto; Vitale, Vincenzo; Zhang, Yu

2014-05-01

During last decades, few space experiments revealed anomalous bursts of charged particles, mainly electrons with energy larger than few MeV. A possible source of these bursts are the low-frequency seismo-electromagnetic emissions, which can cause the precipitation of the electrons from the lower boundary of their inner belt. Studies of these bursts reported also a short-term pre-seismic excess. Starting from simulation tools traditionally used on high energy physics we developed a dedicated application SEPS (Space Perturbation Earthquake Simulation), based on the Geant4 tool and PLANETOCOSMICS program, able to model and simulate the electromagnetic interaction between the earthquake and the particles trapped in the inner Van Allen belt. With SEPS one can study the transport of particles trapped in the Van Allen belts through the Earth's magnetic field also taking into account possible interactions with the Earth's atmosphere. SEPS provides the possibility of: testing different models of interaction between electromagnetic waves and trapped particles, defining the mechanism of interaction as also shaping the area in which this takes place,assessing the effects of perturbations in the magnetic field on the particles path, performing back-tracking analysis and also modelling the interaction with electric fields. SEPS is in advanced development stage, so that it could be already exploited to test in details the results of correlation analysis between particle bursts and earthquakes based on NOAA and SAMPEX data. The test was performed both with a full simulation analysis, (tracing from the position of the earthquake and going to see if there were paths compatible with the burst revealed) and with a back-tracking analysis (tracing from the burst detection point and checking the compatibility with the position of associated earthquake).

Simulation of nanopowder compaction in terms of granular dynamics

NASA Astrophysics Data System (ADS)

Boltachev, G. Sh.; Volkov, N. B.

2011-07-01

The uniaxial compaction of nanopowders is simulated using the granular dynamics in the 2D geometry. The initial arrangement of particles is represented by (i) a layer of particles executing Brownian motion (isotropic structures) and (ii) particles falling in the gravity field (anisotropic structures). The influence of size effects and the size of a model cell on the properties of the structures are studied. The compaction of the model cell is simulated with regard to Hertz elastic forces between particles, Cattaneo-Mindlin-Deresiewicz shear friction forces, and van der Waals-Hamaker dispersion forces of attraction. Computation is performed for monodisperse powders with particle sizes ranging from 10 to 400 nm and for "cohesionless" powder, in which attractive forces are absent. It is shown that taking into account dispersion forces makes it possible to simulate the size effect in the nanopowder compaction: the compressibility of the nanopowder drops as the particles get finer. The mean coordination number and the axial and lateral pressures in the powder systems are found, and the effect of the density and isotropy of the initial structure on the compressibility is analyzed. The applicability of well-known Rumpf's formula for the size effect is discussed.

Simulating Dissolution of Intravitreal Triamcinolone Acetonide Suspensions in an Anatomically Accurate Rabbit Eye Model

PubMed Central

Horner, Marc; Muralikrishnan, R.

2010-01-01

ABSTRACT Purpose A computational fluid dynamics (CFD) study examined the impact of particle size on dissolution rate and residence of intravitreal suspension depots of Triamcinolone Acetonide (TAC). Methods A model for the rabbit eye was constructed using insights from high-resolution NMR imaging studies (Sawada 2002). The current model was compared to other published simulations in its ability to predict clearance of various intravitreally injected materials. Suspension depots were constructed explicitly rendering individual particles in various configurations: 4 or 16 mg drug confined to a 100 μL spherical depot, or 4 mg exploded to fill the entire vitreous. Particle size was reduced systematically in each configuration. The convective diffusion/dissolution process was simulated using a multiphase model. Results Release rate became independent of particle diameter below a certain value. The size-independent limits occurred for particle diameters ranging from 77 to 428 μM depending upon the depot configuration. Residence time predicted for the spherical depots in the size-independent limit was comparable to that observed in vivo. Conclusions Since the size-independent limit was several-fold greater than the particle size of commercially available pharmaceutical TAC suspensions, differences in particle size amongst such products are predicted to be immaterial to their duration or performance. PMID:20467888

Anisotropy and probe-medium interactions in the microrheology of nematic fluids.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cordoba, Andres; Stieger, Tillmann; Mazza, Marco G.

2016-01-01

A theoretical formalism is presented to analyze and interpret microrheology experiments in anisotropic fluids with nematic order. The predictions of that approach are examined in the context of a simple coarse-grained molecular model which is simulated using nonequilibrium molecular dynamics calculations. The proposed formalism is used to study the effect of confinement, the type of anchoring at the probe-particle surface, and the strength of the nematic field on the rheological response functions obtained from probe-particle active microrheology. As expected, a stronger nematic field leads to increased anisotropy in the rheological response of the material. It is also found that themore » defect structures that arise around the probe particle, which are determined by the type of anchoring and the particle size, have a significant effect on the rheological response observed in microrheology simulations. Independent estimates of the bulk dynamic modulus of the model nematic fluid considered here are obtained from small-amplitude oscillatory shear simulations with Lees Edwards boundary conditions. The results of simulations indicate that the dynamic modulus extracted from particle-probe microrheology is different from that obtained in the absence of the particle, but that the differences decrease as the size of the defect also decreases. Importantly, the results of the nematic microrheology theory proposed here are in much closer agreement with simulations than those from earlier formalisms conceived for isotropic fluids. As such, it is anticipated that the theoretical framework advanced in this study could provide a useful tool for interpretation of microrheology experiments in systems such as liquid crystals and confined macromolecular solutions or gels.« less

PENTACLE: Parallelized particle-particle particle-tree code for planet formation

NASA Astrophysics Data System (ADS)

Iwasawa, Masaki; Oshino, Shoichi; Fujii, Michiko S.; Hori, Yasunori

2017-10-01

We have newly developed a parallelized particle-particle particle-tree code for planet formation, PENTACLE, which is a parallelized hybrid N-body integrator executed on a CPU-based (super)computer. PENTACLE uses a fourth-order Hermite algorithm to calculate gravitational interactions between particles within a cut-off radius and a Barnes-Hut tree method for gravity from particles beyond. It also implements an open-source library designed for full automatic parallelization of particle simulations, FDPS (Framework for Developing Particle Simulator), to parallelize a Barnes-Hut tree algorithm for a memory-distributed supercomputer. These allow us to handle 1-10 million particles in a high-resolution N-body simulation on CPU clusters for collisional dynamics, including physical collisions in a planetesimal disc. In this paper, we show the performance and the accuracy of PENTACLE in terms of \\tilde{R}_cut and a time-step Δt. It turns out that the accuracy of a hybrid N-body simulation is controlled through Δ t / \\tilde{R}_cut and Δ t / \\tilde{R}_cut ˜ 0.1 is necessary to simulate accurately the accretion process of a planet for ≥106 yr. For all those interested in large-scale particle simulations, PENTACLE, customized for planet formation, will be freely available from https://github.com/PENTACLE-Team/PENTACLE under the MIT licence.

Crossover from the coffee-ring effect to the uniform deposit caused by irreversible cluster-cluster aggregation

NASA Astrophysics Data System (ADS)

Crivoi, A.; Zhong, X.; Duan, Fei

2015-09-01

The coffee-ring effect for particle deposition near the three-phase line after drying a pinned sessile colloidal droplet has been suppressed or attenuated in many recent studies. However, there have been few attempts to simulate the mitigation of the effect in the presence of strong particle-particle attraction forces. We develop a three-dimensional stochastic model to investigate the drying process of a pinned colloidal sessile droplet by considering the sticking between particles, which was observed in the experiments. The Monte Carlo simulation results show that by solely promoting the particle-particle attraction in the model, the final deposit shape is transformed from the coffee ring to the uniform film deposition. This phenomenon is modeled using the colloidal aggregation technique and explained by the "Tetris principle," meaning that unevenly shaped or branched particle clusters rapidly build up a sparse structure spanning throughout the entire domain in the drying process. The influence of the controlled parameters is analyzed as well. The simulation is reflected by the drying patterns of the nanofluid droplets through the surfactant control in the experiments.

Four-way coupled simulations of small particles in turbulent channel flow: The effects of particle shape and Stokes number

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, F.; Wachem, B. G. M. van, E-mail: berend.van.wachem@gmail.com; George, W. K.

2015-08-15

This paper investigates the effects of particle shape and Stokes number on the behaviour of non-spherical particles in turbulent channel flow. Although there are a number of studies concerning spherical particles in turbulent flows, most important applications occurring in process, energy, and pharmaceutical industries deal with non-spherical particles. The computation employs a unique and novel four-way coupling with the Lagrangian point-particle approach. The fluid phase at low Reynolds number (Re{sub τ} = 150) is modelled by direct numerical simulation, while particles are tracked individually. Inter-particle and particle-wall collisions are also taken into account. To explore the effects of particles onmore » the flow turbulence, the statistics of the fluid flow such as the fluid velocity, the terms in the turbulence kinetic energy equation, the slip velocity between the two phases and velocity correlations are analysed considering ellipsoidal particles with different inertia and aspect ratio. The results of the simulations show that the turbulence is considerably attenuated, even in the very dilute regime. The reduction of the turbulence intensity is predominant near the turbulence kinetic energy peak in the near wall region, where particles preferentially accumulate. Moreover, the elongated shape of ellipsoids strengthens the turbulence attenuation. In simulations with ellipsoidal particles, the fluid-particle interactions strongly depend on the orientation of the ellipsoids. In the near wall region, ellipsoids tend to align predominantly within the streamwise (x) and wall-normal (y) planes and perpendicular to the span-wise direction, whereas no preferential orientation in the central region of the channel is observed. Important conclusions from this work include the effective viscosity of the flow is not affected, the direct dissipation by the particles is negligible, and the primary mechanism by which the particles affect the flow is by altering the turbulence structure around the turbulence kinetic energy peak.« less

Movement and collision of Lagrangian particles in hydro-turbine intakes: a case study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Romero-Gomez, Pedro; Richmond, Marshall C.

Studies of the stress/survival of migratory fish during downstream passage through operating hydro-turbines are normally conducted to determine the fish-friendliness of units. One field approach consisting of recording extreme hydraulics with autonomous sensors is largely sensitive to the conditions of sensor release and the initial trajectories at the turbine intake. This study applies a modelling strategy based on flow simulations using computational fluid dynamics and Lagrangian particle tracking to represent the travel of live fish and autonomous sensor devices through hydro-turbine intakes. For the flow field calculation, the simulations were conducted with both a time-averaging turbulence model and an eddy-resolvingmore » technique. For the particle tracking calculation, different modelling assumptions for turbulence forcing, mass formulation, buoyancy, and release condition were tested. The modelling assumptions are evaluated with respect to data sets collected using a laboratory physical model and an autonomous sensor device deployed at Ice Harbor Dam (Snake River, State of Washington, U.S.A.) at the same discharge and release point as in the present computer simulations. We found an acceptable agreement between the simulated results and observed data and discuss relevant features of Lagrangian particle movement that are critical in turbine design and in the experimental design of field studies.« less

A numerical study of attraction/repulsion collective behavior models: 3D particle analyses and 1D kinetic simulations

NASA Astrophysics Data System (ADS)

Vecil, Francesco; Lafitte, Pauline; Rosado Linares, Jesús

2013-10-01

We study at particle and kinetic level a collective behavior model based on three phenomena: self-propulsion, friction (Rayleigh effect) and an attractive/repulsive (Morse) potential rescaled so that the total mass of the system remains constant independently of the number of particles N. In the first part of the paper, we introduce the particle model: the agents are numbered and described by their position and velocity. We identify five parameters that govern the possible asymptotic states for this system (clumps, spheres, dispersion, mills, rigid-body rotation, flocks) and perform a numerical analysis on the 3D setting. Then, in the second part of the paper, we describe the kinetic system derived as the limit from the particle model as N tends to infinity; we propose, in 1D, a numerical scheme for the simulations, and perform a numerical analysis devoted to trying to recover asymptotically patterns similar to those emerging for the equivalent particle systems, when particles originally evolved on a circle.

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

NASA Astrophysics Data System (ADS)

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.

Numerical Study of Charged Inertial Particles in Turbulence using a Coupled Fluid-P3M Approach

NASA Astrophysics Data System (ADS)

Yao, Yuan; Capecelatro, Jesse

2017-11-01

Non-trivial interactions between charged particles and turbulence play an important role in many engineering and environmental flows, including clouds, fluidized bed reactors, charged hydrocarbon sprays and dusty plasmas. Due to the long-range nature of electrostatic forces, Coulomb interactions in systems with many particles must be handled carefully to avoid O(N2) computations. The particle-mesh (PM) method is typically employed in Eulerian-Lagrangian (EL) simulations as it avoids computing direct pairwise sums, but it fails to capture short-range interactions that are anticipated to be important when particles cluster. In this presentation, the particle-particle-particle-mesh (P3M) method that scales with O(NlogN) is implemented within a EL framework to simulate charged particles accurately in a tractable manner. The EL-P3M method is used to assess the competition between drag and Coulomb forces for a range of Stokes numbers and charges. Simulations of like- and oppositely-charged particles suspended in a two-dimensional Taylor-Green vortex and three-dimensional homogeneous isotropic turbulence are reported. One-point and two-point statistics obtained using PM and P3M are compared to assess the effect of added accuracy on collision rate and clustering.

Smoothed particle hydrodynamics method for simulating waterfall flow

NASA Astrophysics Data System (ADS)

Suwardi, M. G.; Jondri; Tarwidi, D.

2018-03-01

The existence of waterfall in many nations, such as Indonesia has a potential to develop and to fulfill the electricity demand in the nation. By utilizing mechanical flow energy of the waterfall, it would be able to generate electricity. The study of mechanical energy could be done by simulating waterfall flow using 2-D smoothed particle hydrodynamics (SPH) method. The SPH method is suitable to simulate the flow of the waterfall, because it has an advantage which could form particles movement that mimic the characteristics of fluid. In this paper, the SPH method is used to solve Navier-Stokes and continuity equation which are the main cores of fluid motion. The governing equations of fluid flow are used to obtain the acceleration, velocity, density, and position of the SPH particles as well as the completion of Leapfrog time-stepping method. With these equations, simulating a waterfall flow would be more attractive and able to complete the analysis of mechanical energy as desired. The mechanical energy that generated from the waterfall flow is calculated and analyzed based on the mass, height, and velocity of each SPH particle.

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Effect of Rolling Massage on Particle Moving Behaviour in Blood Vessels

NASA Astrophysics Data System (ADS)

Yi, Hou-Hui; Fan, Li-Juan; Yang, Xiao-Feng; Chen, Yan-Yan

2008-09-01

The rolling massage manipulation is a classic Chinese massage, which is expected to eliminate many diseases. Here the effect of the rolling massage on the particle moving property in the blood vessels under the rolling massage manipulation is studied by the lattice Boltzmann simulation. The simulation results show that the particle moving behaviour depends on the rolling velocity, the distance between particle position and rolling position. The average values, including particle translational velocity and angular velocity, increase as the rolling velocity increases almost linearly. The result is helpful to understand the mechanism of the massage and develop the rolling techniques.

Novel Discrete Element Method for 3D non-spherical granular particles.

NASA Astrophysics Data System (ADS)

Seelen, Luuk; Padding, Johan; Kuipers, Hans

2015-11-01

Granular materials are common in many industries and nature. The different properties from solid behavior to fluid like behavior are well known but less well understood. The main aim of our work is to develop a discrete element method (DEM) to simulate non-spherical granular particles. The non-spherical shape of particles is important, as it controls the behavior of the granular materials in many situations, such as static systems of packed particles. In such systems the packing fraction is determined by the particle shape. We developed a novel 3D discrete element method that simulates the particle-particle interactions for a wide variety of shapes. The model can simulate quadratic shapes such as spheres, ellipsoids, cylinders. More importantly, any convex polyhedron can be used as a granular particle shape. These polyhedrons are very well suited to represent non-rounded sand particles. The main difficulty of any non-spherical DEM is the determination of particle-particle overlap. Our model uses two iterative geometric algorithms to determine the overlap. The algorithms are robust and can also determine multiple contact points which can occur for these shapes. With this method we are able to study different applications such as the discharging of a hopper or silo. Another application the creation of a random close packing, to determine the solid volume fraction as a function of the particle shape.

Dynamical Evolution of Planetesimals in the Outer Solar System. II. The Saturn/Uranus and Uranus/Neptune Zones

NASA Astrophysics Data System (ADS)

Grazier, Kevin R.; Newman, William I.; Varadi, Ferenc; Kaula, William M.; Hyman, James M.

1999-08-01

We report on numerical simulations exploring the dynamical stability of planetesimals in the gaps between the outer Solar System planets. We search for stable niches in the Saturn/Uranus and Uranus/Neptune zones by employing 10,000 massless particles-many more than previous studies in these two zones-using high-order optimized multistep integration schemes coupled with roundoff error minimizing methods. An additional feature of this study, differing from its predecessors, is the fact that our initial distributions contain particles on orbits which are both inclined and noncircular. These initial distributions were also Gaussian distributed such that the Gaussian peaks were at the midpoint between the neighboring perturbers. The simulations showed an initial transient phase where the bulk of the primordial planetesimal swarm was removed from the Solar System within 105 years. This is about 10 times longer than we observed in our previous Jupiter/Saturn studies. Next, there was a gravitational relaxation phase where the particles underwent a random walk in momentum space and were exponentially eliminated by random encounters with the planets. Unlike our previous Jupiter/Saturn simulation, the particles did not fully relax into a third Lagrangian niche phase where long-lived particles are at Lagrange points or stable niches. This is either because the Lagrangian niche phase never occurs or because these simulations did not have enough particles for this third phase to manifest. In these simulations, there was a general trend for the particles to migrate outward and eventually to be cleared out by the outermost planet in the zone. We confirmed that particles with higher eccentricities had shorter lifetimes and that the resonances between the jovian planets "pumped up" the eccentricities of the planetesimals with low-inclination orbits more than those with higher inclinations. We estimated the expected lifetime of particles using kinetic theory and even though the time scale of the Uranus/Neptune simulation was 380 times longer than our previous Jupiter/Saturn simulation, the planetesimals in the Uranus/Neptune zone were cleared out more quickly than those in the Saturn/Uranus zone because of the positions of resonances with the jovian planets. These resonances had an even greater effect than random gravitational stirring in the winnowing process and confirm that all the jovian planets are necessary in long simulations. Even though we observed several long-lived zones near 12.5, 14.4, 16, 24.5, and 26 AU, only two particles remained at the end of the 109-year integration: one near the 2 : 3 Saturn resonance, and the other near the Neptune 1 : 1 resonance. This suggests that niches for planetesimal material in the jovian planets are rare and may exist either only in extremely narrow bands or in the neighborhoods of the triangular Lagrange points of the outer planets.

Particle behavior simulation in thermophoresis phenomena by direct simulation Monte Carlo method

NASA Astrophysics Data System (ADS)

Wada, Takao

2014-07-01

A particle motion considering thermophoretic force is simulated by using direct simulation Monte Carlo (DSMC) method. Thermophoresis phenomena, which occur for a particle size of 1 μm, are treated in this paper. The problem of thermophoresis simulation is computation time which is proportional to the collision frequency. Note that the time step interval becomes much small for the simulation considering the motion of large size particle. Thermophoretic forces calculated by DSMC method were reported, but the particle motion was not computed because of the small time step interval. In this paper, the molecule-particle collision model, which computes the collision between a particle and multi molecules in a collision event, is considered. The momentum transfer to the particle is computed with a collision weight factor, where the collision weight factor means the number of molecules colliding with a particle in a collision event. The large time step interval is adopted by considering the collision weight factor. Furthermore, the large time step interval is about million times longer than the conventional time step interval of the DSMC method when a particle size is 1 μm. Therefore, the computation time becomes about one-millionth. We simulate the graphite particle motion considering thermophoretic force by DSMC-Neutrals (Particle-PLUS neutral module) with above the collision weight factor, where DSMC-Neutrals is commercial software adopting DSMC method. The size and the shape of the particle are 1 μm and a sphere, respectively. The particle-particle collision is ignored. We compute the thermophoretic forces in Ar and H2 gases of a pressure range from 0.1 to 100 mTorr. The results agree well with Gallis' analytical results. Note that Gallis' analytical result for continuum limit is the same as Waldmann's result.

Interactive Computer Simulation and Animation for Improving Student Learning of Particle Kinetics

ERIC Educational Resources Information Center

Fang, N.; Guo, Y.

2016-01-01

Computer simulation and animation (CSA) has been receiving growing attention and wide application in engineering education in recent years. A new interactive CSA module was developed in the present study to improve student learning of particle kinetics in an undergraduate engineering dynamics course. The unique feature of this CSA module is that…

Theoretical substantiation of biological efficacy enhancement for β-delayed particle decay {sup 9}C beam: A Monte Carlo study in combination with analysis with the local effect model approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tian, Liheng; Yan, Yuanlin; Ma, Yuanyuan

Purpose: To improve the efficacy of heavy ion therapy, β-delayed particle decay {sup 9}C beam as a double irradiation source for cancer therapy has been proposed. The authors’ previous experiment showed that relative biological effectiveness (RBE) values at the depths around the Bragg peak of a {sup 9}C beam were enhanced and compared to its stable counterpart {sup 12}C beam. The purpose of this study was to explore the nature of the biological efficacy enhancement theoretically. Methods: A Monte Carlo simulation study was conducted in this study. First a simplified cell model was established so as to form a tumormore » tissue. Subsequently, the tumor tissue was imported into the Monte Carlo simulation software package GATE and then the tumor cells were virtually irradiated with comparable {sup 9}C and {sup 12}C beams, respectively, in the simulations. The transportation and particle deposition data of the {sup 9}C and {sup 12}C beams, derived from the GATE simulations, were analyzed with the authors’ local effect model implementation so as to deduce cell survival fractions. Results: The particles emitted from the decay process of deposited {sup 9}C particles around a cell nucleus increased the dose delivered to the nucleus and elicited clustered damages around the secondary particles’ trajectories. Therefore, compared to the {sup 12}C beam, the RBE value of the {sup 9}C beam increased at the depths around their Bragg peaks. Conclusions: Collectively, the increased local doses and clustered damages due to the decayed particles emitted from deposited {sup 9}C particles led to the RBE enhancement in contrast with the {sup 12}C beam. Thus, the enhanced RBE effect of a {sup 9}C beam for a simplified tumor model was shown theoretically in this study.« less

Predictive Capability of the Compressible MRG Equation for an Explosively Driven Particle with Validation

NASA Astrophysics Data System (ADS)

Garno, Joshua; Ouellet, Frederick; Koneru, Rahul; Balachandar, Sivaramakrishnan; Rollin, Bertrand

2017-11-01

An analytic model to describe the hydrodynamic forces on an explosively driven particle is not currently available. The Maxey-Riley-Gatignol (MRG) particle force equation generalized for compressible flows is well-studied in shock-tube applications, and captures the evolution of particle force extracted from controlled shock-tube experiments. In these experiments only the shock-particle interaction was examined, and the effects of the contact line were not investigated. In the present work, the predictive capability of this model is considered for the case where a particle is explosively ejected from a rigid barrel into ambient air. Particle trajectory information extracted from simulations is compared with experimental data. This configuration ensures that both the shock and contact produced by the detonation will influence the motion of the particle. The simulations are carried out using a finite volume, Euler-Lagrange code using the JWL equation of state to handle the explosive products. 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,under Contract No. DE-NA0002378.

Granular shear flows of flexible rod-like particles

NASA Astrophysics Data System (ADS)

Guo, Y.; Curtis, J.; Wassgren, C.; Ketterhagen, W.; Hancock, B.

2013-06-01

Flexible particles are widely encountered in nature, e.g., stalks of plants, fiberglass particles, and ceramic nanofibers. Early studies indicated that the deformability of particles has a significant impact on the properties of granular materials and fiber suspensions. In this study, shear flows of flexible particles are simulated using the Discrete Element Method (DEM) to explore the effect of particle flexibility on the flow behavior and constitutive laws. A flexible particle is formed by connecting a number of constituent spheres in a straight line using elastic bonds. The forces/moments due to the normal, tangential, bending, and torsional deformation of a bond resist the relative movement between two bonded constituent spheres. The bond stiffness determines how difficult it is to make a particle deform, and the bond damping accounts for the energy dissipation in the particle vibration process. The simulation results show that elastically bonded particles have smaller coefficients of restitution compared to rigidly connected particles, due to the fact that kinetic energy is partially converted to potential energy in a contact between flexible particles. The coefficient of restitution decreases as the bond stiffness decreases and the bond damping coefficient increases. As a result, smaller stresses are obtained for granular flows of the flexible particles with smaller bond stiffness and larger bond damping coefficient.

The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

NASA Astrophysics Data System (ADS)

Chen, Jundong

2018-03-01

Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.

Shock Interaction with Random Spherical Particle Beds

NASA Astrophysics Data System (ADS)

Neal, Chris; Mehta, Yash; Salari, Kambiz; Jackson, Thomas L.; Balachandar, S. "Bala"; Thakur, Siddharth

2016-11-01

In this talk we present results on fully resolved simulations of shock interaction with randomly distributed bed of particles. Multiple simulations were carried out by varying the number of particles to isolate the effect of volume fraction. Major focus of these simulations was to understand 1) the effect of the shockwave and volume fraction on the forces experienced by the particles, 2) the effect of particles on the shock wave, and 3) fluid mediated particle-particle interactions. Peak drag force for particles at different volume fractions show a downward trend as the depth of the bed increased. This can be attributed to dissipation of energy as the shockwave travels through the bed of particles. One of the fascinating observations from these simulations was the fluctuations in different quantities due to presence of multiple particles and their random distribution. These are large simulations with hundreds of particles resulting in large amount of data. We present statistical analysis of the data and make relevant observations. Average pressure in the computational domain is computed to characterize the strengths of the reflected and transmitted waves. We also present flow field contour plots to support our observations. 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, under Contract No. DE-NA0002378.

Representing Precipitation Ice Species With Both Spherical and Nonspherical Particles for Radiative Transfer Modeling of Microphysics-Consistent Cloud Microwave Scattering Properties

NASA Astrophysics Data System (ADS)

Sieron, Scott B.; Zhang, Fuqing; Clothiaux, Eugene E.; Zhang, Lily N.; Lu, Yinghui

2018-04-01

Cloud microwave scattering properties for the Community Radiative Transfer Model (CRTM) have previously been created to be consistent with the particle size distributions specified by the WSM6 single-moment microphysics scheme. Here substitution of soft sphere scattering properties with nonspherical particle scattering properties is explored in studies of Hurricane Karl (2010). A nonsphere replaces a sphere of the same maximum dimension, and the number of particles of a given size is scaled by the ratio of the sphere to nonsphere mass to keep the total mass of a given particle size unchanged. The replacement of homogeneous soft sphere snow particles is necessary to resolve a highly evident issue in CRTM simulations: precipitation-affected brightness temperatures are generally warmer at 183 GHz than at 91.7 GHz, whereas the reverse is seen in observations. Using sector snowflakes resolve this issue better than using columns/plates, bullet rosettes, or dendrites. With sector snowflakes, both of these high frequencies have low simulated brightness temperatures compared to observations, providing a clear and consistent suggestion that snow is being overproduced in the examined simulation using WSM6 microphysics. Graupel causes cold biases at lower frequencies which can be reduced by either reducing graupel water contents or replacing the microphysics-consistent spherical graupel particles with sector snowflakes. However, soft spheres are likely the better physical representation of graupel particles. The hypotheses that snow and graupel are overproduced in simulations using WSM6 microphysics shall be examined more systematically in future studies through additional cases and ensemble data assimilation of all-sky microwave radiance observations.

Dispersion Analysis Using Particle Tracking Simulations Through Heterogeneity Based on Outcrop Lidar Imagery

NASA Astrophysics Data System (ADS)

Klise, K. A.; Weissmann, G. S.; McKenna, S. A.; Tidwell, V. C.; Frechette, J. D.; Wawrzyniec, T. F.

2007-12-01

Solute plumes are believed to disperse in a non-Fickian manner due to small-scale heterogeneity and variable velocities that create preferential pathways. In order to accurately predict dispersion in naturally complex geologic media, the connection between heterogeneity and dispersion must be better understood. Since aquifer properties can not be measured at every location, it is common to simulate small-scale heterogeneity with random field generators based on a two-point covariance (e.g., through use of sequential simulation algorithms). While these random fields can produce preferential flow pathways, it is unknown how well the results simulate solute dispersion through natural heterogeneous media. To evaluate the influence that complex heterogeneity has on dispersion, we utilize high-resolution terrestrial lidar to identify and model lithofacies from outcrop for application in particle tracking solute transport simulations using RWHet. The lidar scan data are used to produce a lab (meter) scale two-dimensional model that captures 2-8 mm scale natural heterogeneity. Numerical simulations utilize various methods to populate the outcrop structure captured by the lidar-based image with reasonable hydraulic conductivity values. The particle tracking simulations result in residence time distributions used to evaluate the nature of dispersion through complex media. Particle tracking simulations through conductivity fields produced from the lidar images are then compared to particle tracking simulations through hydraulic conductivity fields produced from sequential simulation algorithms. Based on this comparison, the study aims to quantify the difference in dispersion when using realistic and simplified representations of aquifer heterogeneity. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Measurements and Monte-Carlo simulations of the particle self-shielding effect of B4C grains in neutron shielding concrete

NASA Astrophysics Data System (ADS)

DiJulio, D. D.; Cooper-Jensen, C. P.; Llamas-Jansa, I.; Kazi, S.; Bentley, P. M.

2018-06-01

A combined measurement and Monte-Carlo simulation study was carried out in order to characterize the particle self-shielding effect of B4C grains in neutron shielding concrete. Several batches of a specialized neutron shielding concrete, with varying B4C grain sizes, were exposed to a 2 Å neutron beam at the R2D2 test beamline at the Institute for Energy Technology located in Kjeller, Norway. The direct and scattered neutrons were detected with a neutron detector placed behind the concrete blocks and the results were compared to Geant4 simulations. The particle self-shielding effect was included in the Geant4 simulations by calculating effective neutron cross-sections during the Monte-Carlo simulation process. It is shown that this method well reproduces the measured results. Our results show that shielding calculations for low-energy neutrons using such materials would lead to an underestimate of the shielding required for a certain design scenario if the particle self-shielding effect is not included in the calculations.

A numerical study of the phase behaviors of drug particle/star triblock copolymer mixtures in dilute solutions for drug carrier application

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Shanhui; Tong, Chaohui; Zhu, Yuejin, E-mail: zhuyuejin@nbu.edu.cn

The complex microstructures of drug particle/ABA star triblock copolymer in dilute solutions have been investigated by a theoretical approach which combines the self-consistent field theory and the hybrid particle-field theory. Simulation results reveal that, when the volume fraction of drug particles is smaller than the saturation concentration, the drug particle encapsulation efficiency is 100%, and micelle loading capacity increases with increasing particle volume fraction. When the volume fraction of drug particles is equal to the saturation concentration, the micelles attain the biggest size, and micelle loading capacity reaches a maximum value which is independent of the copolymer volume fraction. Whenmore » the volume fraction of drug particles is more than the saturation concentration, drug particle encapsulation efficiency decreases with increasing volume fraction of drug particles. Furthermore, it is found that the saturation concentration scales linearly with the copolymer volume fraction. The above simulation results are in good agreement with experimental results.« less

Continuous time random walk with local particle-particle interaction

NASA Astrophysics Data System (ADS)

Xu, Jianping; Jiang, Guancheng

2018-05-01

The continuous time random walk (CTRW) is often applied to the study of particle motion in disordered media. Yet most such applications do not allow for particle-particle (walker-walker) interaction. In this paper, we consider a CTRW with particle-particle interaction; however, for simplicity, we restrain the interaction to be local. The generalized Chapman-Kolmogorov equation is modified by introducing a perturbation function that fluctuates around 1, which models the effect of interaction. Subsequently, a time-fractional nonlinear advection-diffusion equation is derived from this walking system. Under the initial condition of condensed particles at the origin and the free-boundary condition, we numerically solve this equation with both attractive and repulsive particle-particle interactions. Moreover, a Monte Carlo simulation is devised to verify the results of the above numerical work. The equation and the simulation unanimously predict that this walking system converges to the conventional one in the long-time limit. However, for systems where the free-boundary condition and long-time limit are not simultaneously satisfied, this convergence does not hold.

Coarse-grained computation for particle coagulation and sintering processes by linking Quadrature Method of Moments with Monte-Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zou Yu, E-mail: yzou@Princeton.ED; Kavousanakis, Michail E., E-mail: mkavousa@Princeton.ED; Kevrekidis, Ioannis G., E-mail: yannis@Princeton.ED

2010-07-20

The study of particle coagulation and sintering processes is important in a variety of research studies ranging from cell fusion and dust motion to aerosol formation applications. These processes are traditionally simulated using either Monte-Carlo methods or integro-differential equations for particle number density functions. In this paper, we present a computational technique for cases where we believe that accurate closed evolution equations for a finite number of moments of the density function exist in principle, but are not explicitly available. The so-called equation-free computational framework is then employed to numerically obtain the solution of these unavailable closed moment equations bymore » exploiting (through intelligent design of computational experiments) the corresponding fine-scale (here, Monte-Carlo) simulation. We illustrate the use of this method by accelerating the computation of evolving moments of uni- and bivariate particle coagulation and sintering through short simulation bursts of a constant-number Monte-Carlo scheme.« less

Tracking Simulation of Third-Integer Resonant Extraction for Fermilab's Mu2e Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, Chong Shik; Amundson, James; Michelotti, Leo

2015-02-13

The Mu2e experiment at Fermilab requires acceleration and transport of intense proton beams in order to deliver stable, uniform particle spills to the production target. To meet the experimental requirement, particles will be extracted slowly from the Delivery Ring to the external beamline. Using Synergia2, we have performed multi-particle tracking simulations of third-integer resonant extraction in the Delivery Ring, including space charge effects, physical beamline elements, and apertures. A piecewise linear ramp profile of tune quadrupoles was used to maintain a constant averaged spill rate throughout extraction. To study and minimize beam losses, we implemented and introduced a number ofmore » features, beamline element apertures, and septum plane alignments. Additionally, the RF Knockout (RFKO) technique, which excites particles transversely, is employed for spill regulation. Combined with a feedback system, it assists in fine-tuning spill uniformity. Simulation studies were carried out to optimize the RFKO feedback scheme, which will be helpful in designing the final spill regulation system.« less

DEM GPU studies of industrial scale particle simulations for granular flow civil engineering applications

NASA Astrophysics Data System (ADS)

Pizette, Patrick; Govender, Nicolin; Wilke, Daniel N.; Abriak, Nor-Edine

2017-06-01

The use of the Discrete Element Method (DEM) for industrial civil engineering industrial applications is currently limited due to the computational demands when large numbers of particles are considered. The graphics processing unit (GPU) with its highly parallelized hardware architecture shows potential to enable solution of civil engineering problems using discrete granular approaches. We demonstrate in this study the pratical utility of a validated GPU-enabled DEM modeling environment to simulate industrial scale granular problems. As illustration, the flow discharge of storage silos using 8 and 17 million particles is considered. DEM simulations have been performed to investigate the influence of particle size (equivalent size for the 20/40-mesh gravel) and induced shear stress for two hopper shapes. The preliminary results indicate that the shape of the hopper significantly influences the discharge rates for the same material. Specifically, this work shows that GPU-enabled DEM modeling environments can model industrial scale problems on a single portable computer within a day for 30 seconds of process time.

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

NASA Astrophysics Data System (ADS)

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.

Time history of diesel particle deposition in cylindrical dielectric barrier discharge reactors

NASA Astrophysics Data System (ADS)

Talebizadeh, P.; Rahimzadeh, H.; Ahmadi, G.; Brown, R.; Inthavong, K.

2016-12-01

Non-thermal plasma (NTP) treatment reactors have recently been developed for elimination of diesel particulate matter for reducing both the mass and number concentration of particles. The role of the plasma itself is obscured by the phenomenon of particle deposition on the reactor surface. Therefore, in this study, the Lagrangian particle transport model is used to simulate the dispersion and deposition of nano-particles in the range of 5 to 500 nm in a NTP reactor in the absence of an electric field. A conventional cylindrical dielectric barrier discharge reactor is selected for the analysis. Brownian diffusion, gravity and Saffman lift forces were included in the simulations, and the deposition efficiencies of different sized diesel particles were studied. The results show that for the studied particle diameters, the effect of Saffman lift is negligible and gravity only affects the motion of particles with a diameter of 500 nm or larger. Time histories of particle transport and deposition were evaluated for one-time injection and a continuous (multiple-time) injection. The results show that the number of deposited particles for one-time injection is identical to the number of deposited particles for multiple-time injections when adjusted with the shift in time. Furthermore, the maximum number of escaped particles occurs at 0.045 s after the injection for all particle diameters. The presented results show that some particle reduction previously ascribed to plasma treatment has ignored contributions from the surface deposition.

Anisotropic Stochastic Vortex Structure Method for Simulating Particle Collision in Turbulent Shear Flows

NASA Astrophysics Data System (ADS)

Dizaji, Farzad; Marshall, Jeffrey; Grant, John; Jin, Xing

2017-11-01

Accounting for the effect of subgrid-scale turbulence on interacting particles remains a challenge when using Reynolds-Averaged Navier Stokes (RANS) or Large Eddy Simulation (LES) approaches for simulation of turbulent particulate flows. The standard stochastic Lagrangian method for introducing turbulence into particulate flow computations is not effective when the particles interact via collisions, contact electrification, etc., since this method is not intended to accurately model relative motion between particles. We have recently developed the stochastic vortex structure (SVS) method and demonstrated its use for accurate simulation of particle collision in homogeneous turbulence; the current work presents an extension of the SVS method to turbulent shear flows. The SVS method simulates subgrid-scale turbulence using a set of randomly-positioned, finite-length vortices to generate a synthetic fluctuating velocity field. It has been shown to accurately reproduce the turbulence inertial-range spectrum and the probability density functions for the velocity and acceleration fields. In order to extend SVS to turbulent shear flows, a new inversion method has been developed to orient the vortices in order to generate a specified Reynolds stress field. The extended SVS method is validated in the present study with comparison to direct numerical simulations for a planar turbulent jet flow. This research was supported by the U.S. National Science Foundation under Grant CBET-1332472.

Numerical Analysis Study of Sarawak Barrage River Bed Erosion and Scouring by Using Smooth Particle Hydrodynamic (SPH)

NASA Astrophysics Data System (ADS)

Zainol, M. R. R. M. A.; Kamaruddin, M. A.; Zawawi, M. H.; Wahab, K. A.

2017-11-01

Smooth Particle Hydrodynamic is the three-dimensional (3D) model. In this research work, three cases and one validation have been simulate using DualSPHysics. Study area of this research work was at Sarawak Barrage. The cases have different water level at the downstream. This study actually to simulate riverbed erosion and scouring properties by using multi-phases cases which use sand as sediment and water. The velocity and the scouring profile have been recorded as the result and shown in the result chapter. The result of the validation is acceptable where the scouring profile and the velocity were slightly different between laboratory experiment and simulation. Hence, it can be concluded that the simulation by using SPH can be used as the alternative to simulate the real cases.

A study of MRI gradient echo signals from discrete magnetic particles with considerations of several parameters in simulations.

PubMed

Kokeny, Paul; Cheng, Yu-Chung N; Xie, He

2018-05-01

Modeling MRI signal behaviors in the presence of discrete magnetic particles is important, as magnetic particles appear in nanoparticle labeled cells, contrast agents, and other biological forms of iron. Currently, many models that take into account the discrete particle nature in a system have been used to predict magnitude signal decays in the form of R2* or R2' from one single voxel. Little work has been done for predicting phase signals. In addition, most calculations of phase signals rely on the assumption that a system containing discrete particles behaves as a continuous medium. In this work, numerical simulations are used to investigate MRI magnitude and phase signals from discrete particles, without diffusion effects. Factors such as particle size, number density, susceptibility, volume fraction, particle arrangements for their randomness, and field of view have been considered in simulations. The results are compared to either a ground truth model, theoretical work based on continuous mediums, or previous literature. Suitable parameters used to model particles in several voxels that lead to acceptable magnetic field distributions around particle surfaces and accurate MR signals are identified. The phase values as a function of echo time from a central voxel filled by particles can be significantly different from those of a continuous cubic medium. However, a completely random distribution of particles can lead to an R2' value which agrees with the prediction from the static dephasing theory. A sphere with a radius of at least 4 grid points used in simulations is found to be acceptable to generate MR signals equivalent from a larger sphere. Increasing number of particles with a fixed volume fraction in simulations reduces the resulting variance in the phase behavior, and converges to almost the same phase value for different particle numbers at each echo time. The variance of phase values is also reduced when increasing the number of particles in a fixed voxel. These results indicate that MRI signals from voxels containing discrete particles, even with a sufficient number of particles per voxel, cannot be properly modeled by a continuous medium with an equivalent susceptibility value in the voxel. Copyright © 2017 Elsevier Inc. All rights reserved.

Experiment and simulation of the fabrication process of lithium-ion battery cathodes for determining microstructure and mechanical properties

NASA Astrophysics Data System (ADS)

Forouzan, Mehdi M.; Chao, Chien-Wei; Bustamante, Danilo; Mazzeo, Brian A.; Wheeler, Dean R.

2016-04-01

The fabrication process of Li-ion battery electrodes plays a prominent role in the microstructure and corresponding cell performance. Here, a mesoscale particle dynamics simulation is developed to relate the manufacturing process of a cathode containing Toda NCM-523 active material to physical and structural properties of the dried film. Particle interactions are simulated with shifted-force Lennard-Jones and granular Hertzian functions. LAMMPS, a freely available particle simulator, is used to generate particle trajectories and resulting predicted properties. To make simulations of the full film thickness feasible, the carbon binder domain (CBD) is approximated with μm-scale particles, each representing about 1000 carbon black particles and associated binder. Metrics for model parameterization and validation are measured experimentally and include the following: slurry viscosity, elasticity of the dried film, shrinkage ratio during drying, volume fraction of phases, slurry and dried film densities, and microstructure cross sections. Simulation results are in substantial agreement with experiment, showing that the simulations reasonably reproduce the relevant physics of particle arrangement during fabrication.

Buckling vs. particle desorption in a particle-covered drop subject to compressive surface stresses: a simulation study.

PubMed

Gu, Chuan; Botto, Lorenzo

2018-01-31

Predicting the behaviour of particle-covered fluid interfaces under compression has implications in several fields. The surface-tension driven adhesion of particles to drops and bubbles is exploited for example to enhance the stability of foams and emulsion and develop new generation materials. When a particle-covered fluid interface is compressed, one can observe either smooth buckling or particle desorption from the interface. The microscopic mechanisms leading to the buckling-to-desorption transition are not fully understood. In this paper we simulate a spherical drop covered by a monolayer of spherical particles. The particle-covered interface is subject to time-dependent compressive surface stresses that mimic the slow deflation of the drop. The buckling-to-desorption transition depends in a non-trivial way on three non-dimensional parameters: the ratio Π s /γ of particle-induced surface pressure and bare surface tension, the ratio a/R of particle and drop radii, and the parameter f characterising the strength of adhesion of each particle to the interface. Based on the insights from the simulations, we propose a configuration diagram describing the effect of these controlling parameters. We find that particle desorption is highly correlated with a mechanical instability that produces small-scale undulations of the monolayer of the order of the particle size that grow when the surface pressure is sufficiently large. We argue that the large local curvature associated with these small undulations can produce large normal forces, enhancing the probability of desorption.

Microscopic motion of particles flowing through a porous medium

NASA Astrophysics Data System (ADS)

Lee, Jysoo; Koplik, Joel

1999-01-01

Stokesian dynamics simulations are used to study the microscopic motion of particles suspended in fluids passing through porous media. Model porous media with fixed spherical particles are constructed, and mobile ones move through this fixed bed under the action of an ambient velocity field. The pore scale motion of individual suspended particles at pore junctions are first considered. The relative particle flux into different possible directions exiting from a single pore, for two- and three-dimensional model porous media is found to approximately equal the corresponding fractional channel width or area. Next the waiting time distribution for particles which are delayed in a junction due to a stagnation point caused by a flow bifurcation is considered. The waiting times are found to be controlled by two-particle interactions, and the distributions take the same form in model porous media as in two-particle systems. A simple theoretical estimate of the waiting time is consistent with the simulations. It is found that perturbing such a slow-moving particle by another nearby one leads to rather complicated behavior. Finally, the stability of geometrically trapped particles is studied. For simple model traps, it is found that particles passing nearby can "relaunch" the trapped particle through its hydrodynamic interaction, although the conditions for relaunching depend sensitively on the details of the trap and its surroundings.

Modeling the entry and trapping of solar energetic particles in the magnetosphere during the November 24-25, 2001 storm

NASA Astrophysics Data System (ADS)

Richard, R. L.; El-Alaoui, M.; Ashour-Abdalla, M.; Walker, R. J.

2009-04-01

We have modeled the entry of solar energetic particles (SEPs) into the magnetosphere during the November 24-25, 2001 magnetic storm and the trapping of particles in the inner magnetosphere. The study used the technique of following many test particles, protons with energies greater than about 100 keV, in the electric and magnetic fields from a global magnetohydrodynamic (MHD) simulation of the magnetosphere during this storm. SEP protons formed a quasi-trapped and trapped population near and within geosynchronous orbit. Preliminary data comparisons show that the simulation does a reasonably good job of predicting the differential flux measured by geosynchronous spacecraft. Particle trapping took place mainly as a result of particles becoming non-adiabatic and crossing onto closed field lines. Particle flux in the inner magnetosphere increased dramatically as an interplanetary shock impacted and compressed the magnetosphere near 0600 UT, but long term trapping (hours) did not become widespread until about an hour later, during a further compression of the magnetosphere. Trapped and quasi-trapped particles were lost during the simulation by motion through the magnetopause and by precipitation, primarily the former. This caused the particle population near and within geosynchronous orbit to gradually decrease later on during the latter part of the interval.

Numerical simulation of particle transport and deposition in the pulmonary vasculature.

PubMed

Sohrabi, Salman; Zheng, Junda; Finol, Ender A; Liu, Yaling

2014-12-01

To quantify the transport and adhesion of drug particles in a complex vascular environment, computational fluid particle dynamics (CFPD) simulations of blood flow and drug particulate were conducted in three different geometries representing the human lung vasculature for steady and pulsatile flow conditions. A fully developed flow profile was assumed as the inlet velocity, and a lumped mathematical model was used for the calculation of the outlet pressure boundary condition. A receptor-ligand model was used to simulate the particle binding probability. The results indicate that bigger particles have lower deposition fraction due to less chance of successful binding. Realistic unsteady flow significantly accelerates the binding activity over a wide range of particle sizes and also improves the particle deposition fraction in bifurcation regions when comparing with steady flow condition. Furthermore, surface imperfections and geometrical complexity coupled with the pulsatility effect can enhance fluid mixing and accordingly particle binding efficiency. The particle binding density at bifurcation regions increases with generation order and drug carriers are washed away faster in steady flow. Thus, when studying drug delivery mechanism in vitro and in vivo, it is important to take into account blood flow pulsatility in realistic geometry. Moreover, tissues close to bifurcations are more susceptible to deterioration due to higher uptake.

A Twist on the Richtmyer-Meshkov Instability

NASA Astrophysics Data System (ADS)

Rollin, Bertrand; Koneru, Rahul; Ouellet, Frederick

2017-11-01

The Richtmyer-Meshkov instability is caused by the interaction of a shock wave with a perturbed interface between two fluids of different densities. Typical contexts in which it plays a key role include inertial confinement fusion, supernovae or scramjets. However, little is known of the phenomenology of this instability if one of the interacting media is a dense solid-particle phase. In the context of an explosive dispersal of particles, this gas-particle variant of the Richtmyer-Meshkov instability may play a role in the late time formation of aerodynamically stable particle jets. Thus, this numerical experiment aims at shedding some light on this phenomenon with the help of high fidelity numerical simulations. Using a Eulerian-Lagrangian approach, we track trajectories of computational particles composing an initially corrugated solid particle curtain, in a two-dimensional planar geometry. This study explores the effects of the initial shape (designed using single mode and multimode perturbations) and volume fraction of the particle curtain on its subsequent evolution. Complexities associated with compaction of the curtain of particles to the random close packing limit are avoided by constraining simulations to modest initial volume fraction of particles. This work was supported by the U.S. DoE, NNSA, Advanced Simulation and Computing Program, as a Cooperative Agreement under the Predictive Science Academic Alliance Program, under Contract No. DE-NA0002378.

Bio-Inspired Multi-Functional Drug Transport Design Concept and Simulations †

PubMed Central

Pidaparti, Ramana M.; Cartin, Charles; Su, Guoguang

2017-01-01

In this study, we developed a microdevice concept for drug/fluidic transport taking an inspiration from supramolecular motor found in biological cells. Specifically, idealized multi-functional design geometry (nozzle/diffuser/nozzle) was developed for (i) fluidic/particle transport; (ii) particle separation; and (iii) droplet generation. Several design simulations were conducted to demonstrate the working principles of the multi-functional device. The design simulations illustrate that the proposed design concept is feasible for multi-functionality. However, further experimentation and optimization studies are needed to fully evaluate the multifunctional device concept for multiple applications. PMID:28952516

Molecular dynamic simulation of Copper and Platinum nanoparticles Poiseuille flow in a nanochannels

NASA Astrophysics Data System (ADS)

Toghraie, Davood; Mokhtari, Majid; Afrand, Masoud

2016-10-01

In this paper, simulation of Poiseuille flow within nanochannel containing Copper and Platinum particles has been performed using molecular dynamic (MD). In this simulation LAMMPS code is used to simulate three-dimensional Poiseuille flow. The atomic interaction is governed by the modified Lennard-Jones potential. To study the wall effects on the surface tension and density profile, we placed two solid walls, one at the bottom boundary and the other at the top boundary. For solid-liquid interactions, the modified Lennard-Jones potential function was used. Velocity profiles and distribution of temperature and density have been obtained, and agglutination of nanoparticles has been discussed. It has also shown that with more particles, less time is required for the particles to fuse or agglutinate. Also, we can conclude that the agglutination time in nanochannel with Copper particles is faster that in Platinum nanoparticles. Finally, it is demonstrated that using nanoparticles raises thermal conduction in the channel.

Simulation of Plasma Jet Merger and Liner Formation within the PLX- α Project

NASA Astrophysics Data System (ADS)

Samulyak, Roman; Chen, Hsin-Chiang; Shih, Wen; Hsu, Scott

2015-11-01

Detailed numerical studies of the propagation and merger of high Mach number argon plasma jets and the formation of plasma liners have been performed using the newly developed method of Lagrangian particles (LP). The LP method significantly improves accuracy and mathematical rigor of common particle-based numerical methods such as smooth particle hydrodynamics while preserving their main advantages compared to grid-based methods. A brief overview of the LP method will be presented. The Lagrangian particle code implements main relevant physics models such as an equation of state for argon undergoing atomic physics transformation, radiation losses in thin optical limit, and heat conduction. Simulations of the merger of two plasma jets are compared with experimental data from past PLX experiments. Simulations quantify the effect of oblique shock waves, ionization, and radiation processes on the jet merger process. Results of preliminary simulations of future PLX- alpha experiments involving the ~ π / 2 -solid-angle plasma-liner configuration with 9 guns will also be presented. Partially supported by ARPA-E's ALPHA program.

On the granular fingering instability: controlled triggering in laboratory experiments and numerical simulations

NASA Astrophysics Data System (ADS)

Vriend, Nathalie; Tsang, Jonny; Arran, Matthew; Jin, Binbin; Johnsen, Alexander

2017-11-01

When a mixture of small, smooth particles and larger, coarse particles is released on a rough inclined plane, the initial uniform front may break up in distinct fingers which elongate over time. This fingering instability is sensitive to the unique arrangement of individual particles and is driven by granular segregation (Pouliquen et al., 1997). Variability in initial conditions create significant limitations for consistent experimental and numerical validation of newly developed theoretical models (Baker et al., 2016) for finger formation. We present an experimental study using a novel tool that sets the initial fingering width of the instability. By changing this trigger width between experiments, we explore the response of the avalanche breakup to perturbations of different widths. Discrete particle simulations (using MercuryDPM, Thornton et al., 2012) are conducted under a similar setting, reproducing the variable finger width, allowing validation between experiments and numerical simulations. A good agreement between simulations and experiments is obtained, and ongoing theoretical work is briefly introduced. NMV acknowledges the Royal Society Dorothy Hodgkin Research Fellowship.

A study of hierarchical clustering of galaxies in an expanding universe

NASA Astrophysics Data System (ADS)

Porter, D. H.

The nonlinear hierarchical clustering of galaxies in an Einstein-deSitter (Omega = 1), initially white noise mass fluctuations (n = 0) model universe is investigated and shown to be in contradiction with previous results. The model is done in terms of an 11,000-body numerical simulation. The independent statics of 0.72 million particles are used to simulte the boundary conditions. A new method for integrating the Newtonian N-body gravity equations, which has controllable accuracy, incorporates a recursive center of mass reduction, and regularizes two body encounters is used to do the simulation. The coordinate system used here is well suited for the investigation of galaxy clustering, incorporating the independent positions and velocities of an arbitrary number of particles into a logarithmic hierarchy of center of mass nodes. The boundary for the simulation is created by using this hierarchy to map the independent statics of 0.72 million particles into just 4,000 particles. This method for simulating the boundary conditions also has controllable accuracy.

[Design and study of parallel computing environment of Monte Carlo simulation for particle therapy planning using a public cloud-computing infrastructure].

PubMed

Yokohama, Noriya

2013-07-01

This report was aimed at structuring the design of architectures and studying performance measurement of a parallel computing environment using a Monte Carlo simulation for particle therapy using a high performance computing (HPC) instance within a public cloud-computing infrastructure. Performance measurements showed an approximately 28 times faster speed than seen with single-thread architecture, combined with improved stability. A study of methods of optimizing the system operations also indicated lower cost.

Scaling laws in granular flow and pedestrian flow

NASA Astrophysics Data System (ADS)

Chen, Shumiao; Alonso-Marroquin, Fernando; Busch, Jonathan; Hidalgo, Raúl Cruz; Sathianandan, Charmila; Ramírez-Gómez, Álvaro; Mora, Peter

2013-06-01

We use particle-based simulations to examine the flow of particles through an exit. Simulations involve both gravity-driven particles (representing granular material) and velocity-driven particles (mimicking pedestrian dynamics). Contact forces between particles include elastic, viscous, and frictional forces; and simulations use bunker geometry. Power laws are observed in the relation between flow rate and exit width. Simulations of granular flow showed that the power law has little dependence on the coefficient of friction. Polydisperse granular systems produced higher flow rates than those produced by monodisperse ones. We extend the particle model to include the main features of pedestrian dynamics: thoracic shape, shoulder rotation, and desired velocity oriented towards the exit. Higher desired velocity resulted in higher flow rate. Granular simulations always give higher flow rate than pedestrian simulations, despite the values of aspect ratio of the particles. In terms of force distribution, pedestrians and granulates share similar properties with the non-democratic distribution of forces that poses high risks of injuries in a bottleneck situation.

Convolutional neural networks applied to neutrino events in a liquid argon time projection chamber

NASA Astrophysics Data System (ADS)

Acciarri, R.; Adams, C.; An, R.; Asaadi, J.; Auger, M.; Bagby, L.; Baller, B.; Barr, G.; Bass, M.; Bay, F.; Bishai, M.; Blake, A.; Bolton, T.; Bugel, L.; Camilleri, L.; Caratelli, D.; Carls, B.; Castillo Fernandez, R.; Cavanna, F.; Chen, H.; Church, E.; Cianci, D.; Collin, G. H.; Conrad, J. M.; Convery, M.; Crespo-Anadón, J. I.; Del Tutto, M.; Devitt, D.; Dytman, S.; Eberly, B.; Ereditato, A.; Escudero Sanchez, L.; Esquivel, J.; Fleming, B. T.; Foreman, W.; Furmanski, A. P.; Garvey, G. T.; Genty, V.; Goeldi, D.; Gollapinni, S.; Graf, N.; Gramellini, E.; Greenlee, H.; Grosso, R.; Guenette, R.; Hackenburg, A.; Hamilton, P.; Hen, O.; Hewes, J.; Hill, C.; Ho, J.; Horton-Smith, G.; James, C.; de Vries, J. Jan; Jen, C.-M.; Jiang, L.; Johnson, R. A.; Jones, B. J. P.; Joshi, J.; Jostlein, H.; Kaleko, D.; Karagiorgi, G.; Ketchum, W.; Kirby, B.; Kirby, M.; Kobilarcik, T.; Kreslo, I.; Laube, A.; Li, Y.; Lister, A.; Littlejohn, B. R.; Lockwitz, S.; Lorca, D.; Louis, W. C.; Luethi, M.; Lundberg, B.; Luo, X.; Marchionni, A.; Mariani, C.; Marshall, J.; Martinez Caicedo, D. A.; Meddage, V.; Miceli, T.; Mills, G. B.; Moon, J.; Mooney, M.; Moore, C. D.; Mousseau, J.; Murrells, R.; Naples, D.; Nienaber, P.; Nowak, J.; Palamara, O.; Paolone, V.; Papavassiliou, V.; Pate, S. F.; Pavlovic, Z.; Porzio, D.; Pulliam, G.; Qian, X.; Raaf, J. L.; Rafique, A.; Rochester, L.; von Rohr, C. Rudolf; Russell, B.; Schmitz, D. W.; Schukraft, A.; Seligman, W.; Shaevitz, M. H.; Sinclair, J.; Snider, E. L.; Soderberg, M.; Söldner-Rembold, S.; Soleti, S. R.; Spentzouris, P.; Spitz, J.; St. John, J.; Strauss, T.; Szelc, A. M.; Tagg, N.; Terao, K.; Thomson, M.; Toups, M.; Tsai, Y.-T.; Tufanli, S.; Usher, T.; Van de Water, R. G.; Viren, B.; Weber, M.; Weston, J.; Wickremasinghe, D. A.; Wolbers, S.; Wongjirad, T.; Woodruff, K.; Yang, T.; Zeller, G. P.; Zennamo, J.; Zhang, C.

2017-03-01

We present several studies of convolutional neural networks applied to data coming from the MicroBooNE detector, a liquid argon time projection chamber (LArTPC). The algorithms studied include the classification of single particle images, the localization of single particle and neutrino interactions in an image, and the detection of a simulated neutrino event overlaid with cosmic ray backgrounds taken from real detector data. These studies demonstrate the potential of convolutional neural networks for particle identification or event detection on simulated neutrino interactions. We also address technical issues that arise when applying this technique to data from a large LArTPC at or near ground level.

LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation

NASA Astrophysics Data System (ADS)

Barnes, Brian C.; Leiter, Kenneth W.; Becker, Richard; Knap, Jaroslaw; Brennan, John K.

2017-07-01

We describe the development, accuracy, and efficiency of an automation package for molecular simulation, the large-scale atomic/molecular massively parallel simulator (LAMMPS) integrated materials engine (LIME). Heuristics and algorithms employed for equation of state (EOS) calculation using a particle-based model of a molecular crystal, hexahydro-1,3,5-trinitro-s-triazine (RDX), are described in detail. The simulation method for the particle-based model is energy-conserving dissipative particle dynamics, but the techniques used in LIME are generally applicable to molecular dynamics simulations with a variety of particle-based models. The newly created tool set is tested through use of its EOS data in plate impact and Taylor anvil impact continuum simulations of solid RDX. The coarse-grain model results from LIME provide an approach to bridge the scales from atomistic simulations to continuum simulations.

Simulation of the influence of aerosol particles on Stokes parameters of polarized skylight

NASA Astrophysics Data System (ADS)

Li, L.; Li, Z. Q.; Wendisch, M.

2014-03-01

Microphysical properties and chemical compositions of aerosol particles determine polarized radiance distribution in the atmosphere. In this paper, the influences of different aerosol properties (particle size, shape, real and imaginary parts of refractive index) on Stokes parameters of polarized skylight in the solar principal and almucantar planes are studied by using vector radiative transfer simulations. The results show high sensitivity of the normalized Stokes parameters due to fine particle size, shape and real part of refractive index of aerosols. It is possible to utilize the strength variations at the peak positions of the normalized Stokes parameters in the principal and almucantar planes to identify aerosol types.

Study of thermal stability of disordered alloy AgxCu1-x nanoparticles by molecular dynamic simulations

NASA Astrophysics Data System (ADS)

Baidyshev, V. S.; Chepkasov, I. V.; Artemova, N. D.

2018-05-01

In this paper melting processes of particles of disordered AgCu alloy in the size range of D=3-5 nm were investigated. The simulation was carried out with molecular dynamics, using the embedded atom potential. It was defined that for nanoparticles of D=3 nm, the melting process is connected with the formation of the outer layer consisting of Ag atoms as well as with the further transition of the particle into an amorphous state. The increase of the particle size to D=5 nm did not show the processes of redistributing Ag atoms on the particle surface.

Dislocation mediated alignment during metal nanoparticle coalescence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lange, A. P.; Samanta, A.; Majidi, H.

2016-09-13

Dislocation mediated alignment processes during gold nanoparticle coalescence were studied at low and high temperatures using molecular dynamics simulations and transmission electron microscopy. Particles underwent rigid body rotations immediately following attachment in both low temperature (500 K) simulated coalescence events and low temperature (~315 K) transmission electron microscopy beam heating experiments. In many low temperature simulations, some degree of misorientation between particles remained after rigid body rotations, which was accommodated by grain boundary dislocation nodes. These dislocations were either sessile and remained at the interface for the duration of the simulation or dissociated and cross-slipped through the adjacent particles, leadingmore » to improved co-alignment. Minimal rigid body rotations were observed during or immediately following attachment in high temperature (1100 K) simulations, which is attributed to enhanced diffusion at the particles' interface. However, rotation was eventually induced by {111} slip on planes parallel to the neck groove. These deformation modes led to the formation of single and multi-fold twins whose structures depended on the initial orientation of the particles. The driving force for {111} slip is attributed to high surface stresses near the intersection of low energy {111} facets in the neck region. The details of this twinning process were examined in detail using simulated trajectories, and the results reveal possible mechanisms for the nucleation and propagation of Shockley partials on consecutive planes. Deformation twinning was also observed in-situ using transmission electron microscopy, which resulted in the co-alignment of a set of the particles' {111} planes across their grain boundary and an increase in their dihedral angle. As a result, this constitutes the first detailed experimental observation of deformation twinning during nanoparticle coalescence, validating simulation results presented here and elsewhere.« less

Constraining the noise-free distribution of halo spin parameters

NASA Astrophysics Data System (ADS)

Benson, Andrew J.

2017-11-01

Any measurement made using an N-body simulation is subject to noise due to the finite number of particles used to sample the dark matter distribution function, and the lack of structure below the simulation resolution. This noise can be particularly significant when attempting to measure intrinsically small quantities, such as halo spin. In this work, we develop a model to describe the effects of particle noise on halo spin parameters. This model is calibrated using N-body simulations in which the particle noise can be treated as a Poisson process on the underlying dark matter distribution function, and we demonstrate that this calibrated model reproduces measurements of halo spin parameter error distributions previously measured in N-body convergence studies. Utilizing this model, along with previous measurements of the distribution of halo spin parameters in N-body simulations, we place constraints on the noise-free distribution of halo spins. We find that the noise-free median spin is 3 per cent lower than that measured directly from the N-body simulation, corresponding to a shift of approximately 40 times the statistical uncertainty in this measurement arising purely from halo counting statistics. We also show that measurement of the spin of an individual halo to 10 per cent precision requires at least 4 × 104 particles in the halo - for haloes containing 200 particles, the fractional error on spins measured for individual haloes is of order unity. N-body simulations should be viewed as the results of a statistical experiment applied to a model of dark matter structure formation. When viewed in this way, it is clear that determination of any quantity from such a simulation should be made through forward modelling of the effects of particle noise.

Large-scale particle acceleration by magnetic reconnection during solar flares

NASA Astrophysics Data System (ADS)

Li, X.; Guo, F.; Li, H.; Li, G.; Li, S.

2017-12-01

Magnetic reconnection that triggers explosive magnetic energy release has been widely invoked to explain the large-scale particle acceleration during solar flares. While great efforts have been spent in studying the acceleration mechanism in small-scale kinetic simulations, there have been rare studies that make predictions to acceleration in the large scale comparable to the flare reconnection region. Here we present a new arrangement to study this problem. We solve the large-scale energetic-particle transport equation in the fluid velocity and magnetic fields from high-Lundquist-number MHD simulations of reconnection layers. This approach is based on examining the dominant acceleration mechanism and pitch-angle scattering in kinetic simulations. Due to the fluid compression in reconnection outflows and merging magnetic islands, particles are accelerated to high energies and develop power-law energy distributions. We find that the acceleration efficiency and power-law index depend critically on upstream plasma beta and the magnitude of guide field (the magnetic field component perpendicular to the reconnecting component) as they influence the compressibility of the reconnection layer. We also find that the accelerated high-energy particles are mostly concentrated in large magnetic islands, making the islands a source of energetic particles and high-energy emissions. These findings may provide explanations for acceleration process in large-scale magnetic reconnection during solar flares and the temporal and spatial emission properties observed in different flare events.

Adaptation of multidimensional group particle tracking and particle wall-boundary condition model to the FDNS code

NASA Technical Reports Server (NTRS)

Chen, Y. S.; Farmer, R. C.

1992-01-01

A particulate two-phase flow CFD model was developed based on the FDNS code which is a pressure based predictor plus multi-corrector Navier-Stokes flow solver. Turbulence models with compressibility correction and the wall function models were employed as submodels. A finite-rate chemistry model was used for reacting flow simulation. For particulate two-phase flow simulations, a Eulerian-Lagrangian solution method using an efficient implicit particle trajectory integration scheme was developed in this study. Effects of particle-gas reaction and particle size change to agglomeration or fragmentation were not considered in this investigation. At the onset of the present study, a two-dimensional version of FDNS which had been modified to treat Lagrangian tracking of particles (FDNS-2DEL) had already been written and was operational. The FDNS-2DEL code was too slow for practical use, mainly because it had not been written in a form amenable to vectorization on the Cray, nor was the full three-dimensional form of FDNS utilized. The specific objective of this study was to reorder to calculations into long single arrays for automatic vectorization on the Cray and to implement the full three-dimensional version of FDNS to produce the FDNS-3DEL code. Since the FDNS-2DEL code was slow, a very limited number of test cases had been run with it. This study was also intended to increase the number of cases simulated to verify and improve, as necessary, the particle tracking methodology coded in FDNS.

Lattice-Boltzmann-based simulations of diffusiophoresis of colloids and cells

NASA Astrophysics Data System (ADS)

Kreft Pearce, Jennifer; Castigliego, Joshua

Increasing environmental degradation due to plastic pollutants requires innovative solutions that facilitate the extraction of pollutants without harming local biota. We present results from a lattice-Boltzmann-base Brownian Dynamics simulation on diffusiophoresis and the separation of particles within the system. A gradient in viscosity that simulates a concentration gradient in a dissolved polymer allows us to separate various types of particles based on their deformability. As seen in previous experiments, simulated particles that have a higher deformability react differently to the polymer matrix than those with a lower deformability. Therefore, the particles can be separated from each other. The system described above was simulated with various concentration gradients as well as various Soret coefficients in order to optimize the separation of the particles. This simulation, in particular, was intended to model an oceanic system where the particles of interest were motile and nonmotile plankton and microplastics. The separation of plankton from the microplastics was achieved.

An efficient and reliable predictive method for fluidized bed simulation

DOE PAGES

Lu, Liqiang; Benyahia, Sofiane; Li, Tingwen

2017-06-13

In past decades, the continuum approach was the only practical technique to simulate large-scale fluidized bed reactors because discrete approaches suffer from the cost of tracking huge numbers of particles and their collisions. This study significantly improved the computation speed of discrete particle methods in two steps: First, the time-driven hard-sphere (TDHS) algorithm with a larger time-step is proposed allowing a speedup of 20-60 times; second, the number of tracked particles is reduced by adopting the coarse-graining technique gaining an additional 2-3 orders of magnitude speedup of the simulations. A new velocity correction term was introduced and validated in TDHSmore » to solve the over-packing issue in dense granular flow. The TDHS was then coupled with the coarse-graining technique to simulate a pilot-scale riser. The simulation results compared well with experiment data and proved that this new approach can be used for efficient and reliable simulations of large-scale fluidized bed systems.« less

An efficient and reliable predictive method for fluidized bed simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Liqiang; Benyahia, Sofiane; Li, Tingwen

2017-06-29

In past decades, the continuum approach was the only practical technique to simulate large-scale fluidized bed reactors because discrete approaches suffer from the cost of tracking huge numbers of particles and their collisions. This study significantly improved the computation speed of discrete particle methods in two steps: First, the time-driven hard-sphere (TDHS) algorithm with a larger time-step is proposed allowing a speedup of 20-60 times; second, the number of tracked particles is reduced by adopting the coarse-graining technique gaining an additional 2-3 orders of magnitude speedup of the simulations. A new velocity correction term was introduced and validated in TDHSmore » to solve the over-packing issue in dense granular flow. The TDHS was then coupled with the coarse-graining technique to simulate a pilot-scale riser. The simulation results compared well with experiment data and proved that this new approach can be used for efficient and reliable simulations of large-scale fluidized bed systems.« less

Study of Nonlinear Dynamics of Intense Charged Particle Beams in the Paul Trap Simulator Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Hua

The Paul Trap Simulator Experiment (PTSX) is a compact laboratory device that simulates the nonlinear dynamics of intense charged particle beams propagating over a large distance in an alternating-gradient magnetic transport system. The radial quadrupole electric eld forces on the charged particles in the Paul Trap are analogous to the radial forces on the charged particles in the quadrupole magnetic transport system. The amplitude of oscillating voltage applied to the cylindrical electrodes in PTSX is equivalent to the quadrupole magnetic eld gradient in accelerators. The temporal periodicity in PTSX corresponds to the spatial periodicity in magnetic transport system. This thesismore » focuses on investigations of envelope instabilities and collective mode excitations, properties of high-intensity beams with significant space-charge effects, random noise-induced beam degradation and a laser-induced-fluorescence diagnostic. To better understand the nonlinear dynamics of the charged particle beams, it is critical to understand the collective processes of the charged particles. Charged particle beams support a variety of collective modes, among which the quadrupole mode and the dipole mode are of the greatest interest. We used quadrupole and dipole perturbations to excite the quadrupole and dipole mode respectively and study the effects of those collective modes on the charge bunch. The experimental and particle-in-cell (PIC) simulation results both show that when the frequency and the spatial structure of the external perturbation are matched with the corresponding collective mode, that mode will be excited to a large amplitude and resonates strongly with the external perturbation, usually causing expansion of the charge bunch and loss of particles. Machine imperfections are inevitable for accelerator systems, and we use random noise to simulate the effects of machine imperfection on the charged particle beams. The random noise can be Fourier decomposed into various frequency components and experimental results show that when the random noise has a large frequency component that matches a certain collective mode, the mode will also be excited and cause heating of the charge bunch. It is also noted that by rearranging the order of the random noise, the adverse effects of the random noise may be eliminated. As a non-destructive diagnostic method, a laser-induced- fluorescence (LIF) diagnostic is developed to study the transverse dynamics of the charged particle beams. The accompanying barium ion source and dye laser system are developed and tested.« less

Comparison between proton boron fusion therapy (PBFT) and boron neutron capture therapy (BNCT): a monte carlo study.

PubMed

Jung, Joo-Young; Yoon, Do-Kun; Barraclough, Brendan; Lee, Heui Chang; Suh, Tae Suk; Lu, Bo

2017-06-13

The aim of this study is to compare between proton boron fusion therapy (PBFT) and boron neutron capture therapy (BNCT) and to analyze dose escalation using a Monte Carlo simulation. We simulated a proton beam passing through the water with a boron uptake region (BUR) in MCNPX. To estimate the interaction between neutrons/protons and borons by the alpha particle, the simulation yielded with a variation of the center of the BUR location and proton energies. The variation and influence about the alpha particle were observed from the percent depth dose (PDD) and cross-plane dose profile of both the neutron and proton beams. The peak value of the maximum dose level when the boron particle was accurately labeled at the region was 192.4% among the energies. In all, we confirmed that prompt gamma rays of 478 keV and 719 keV were generated by the nuclear reactions in PBFT and BNCT, respectively. We validated the dramatic effectiveness of the alpha particle, especially in PBFT. The utility of PBFT was verified using the simulation and it has a potential for application in radiotherapy.

Comparison between proton boron fusion therapy (PBFT) and boron neutron capture therapy (BNCT): a Monte Carlo study

PubMed Central

Barraclough, Brendan; Lee, Heui Chang; Suh, Tae Suk; Lu, Bo

2017-01-01

The aim of this study is to compare between proton boron fusion therapy (PBFT) and boron neutron capture therapy (BNCT) and to analyze dose escalation using a Monte Carlo simulation. We simulated a proton beam passing through the water with a boron uptake region (BUR) in MCNPX. To estimate the interaction between neutrons/protons and borons by the alpha particle, the simulation yielded with a variation of the center of the BUR location and proton energies. The variation and influence about the alpha particle were observed from the percent depth dose (PDD) and cross-plane dose profile of both the neutron and proton beams. The peak value of the maximum dose level when the boron particle was accurately labeled at the region was 192.4% among the energies. In all, we confirmed that prompt gamma rays of 478 keV and 719 keV were generated by the nuclear reactions in PBFT and BNCT, respectively. We validated the dramatic effectiveness of the alpha particle, especially in PBFT. The utility of PBFT was verified using the simulation and it has a potential for application in radiotherapy. PMID:28427153

Exploring the effects of particle size and shape on ejecta production in response to low-velocity impacts

NASA Astrophysics Data System (ADS)

Dove, A.; Barsoum, C.; Colwell, J. E.

2016-12-01

Understanding and predicting the complex behavior of granular material on planetary surfaces requires a combination of complementary experimental and numerical simulations. Such an approach allows us to use experimental results to empirically model the behavior of complex systems, and feed these results into simulations that can be run over a broader range of conditions. Studies of the response of granular systems, particularly planetary regolith and regolith simulants, to low-energy impacts is relevant to surface layers on planetary bodies, including asteroids, small moons, planetesimals, and planetary ring particles. Knowledge of the velocities and mass distributions of dust knocked off of planetary surfaces is necessary to understand the evolution of the upper layers of the soil, and to develop mitigation strategies for transported dust. In addition, the fine particles in the regolith pose an engineering and safety hazard for equipment, experiments, and astronauts working in severe environments. We will present the results of extended testing with a number of combinations of impactor and particle composition and morphology. A spherical glass or brass impactor is used for all experiments, which impacts a particle bed at a few m/s. This study includes three main particle material types - acrylic (used for comparison with initial modeling and previous experiments), glass, and stainless steel. We directly compare the results of these experiments by using 2mm spherical particles of each material type. Additionally, we vary the glass particle sizes between 1-3mm in order to analyze the effect of size on the cratering and ejecta properties. Finally, we varied the stainless steel particle shape from spherical to elongated cylinders with 2mm diameter and 2, 4, and 6 mm lengths. Here, we will focus on the experimental portion of this work - future results will elaborate upon the simulation validation. Interpretation of these results was informed by initial comparisons between the experimental observations and the numerical simulations, which allowed us to characterize the observational biases in the ejecta velocity and angle distributions.

Intercomparison and Evaluation of Global Aerosol Microphysical Properties Among Aerocom Models of a Range of Complexity

NASA Technical Reports Server (NTRS)

Mann, G. W.; Carslaw, K. S.; Reddington, C. L.; Pringle, K. J.; Schulz, M.; Asmi, A.; Spracklen, D. V.; Ridley, D. A.; Woodhouse, M. T.; Lee, L. A.;

One- and Two-dimensional Solitary Wave States in the Nonlinear Kramers Equation with Movement Direction as a Variable

NASA Astrophysics Data System (ADS)

Sakaguchi, Hidetsugu; Ishibashi, Kazuya

2018-06-01

We study self-propelled particles by direct numerical simulation of the nonlinear Kramers equation for self-propelled particles. In our previous paper, we studied self-propelled particles with velocity variables in one dimension. In this paper, we consider another model in which each particle exhibits directional motion. The movement direction is expressed with a variable ϕ. We show that one-dimensional solitary wave states appear in direct numerical simulations of the nonlinear Kramers equation in one- and two-dimensional systems, which is a generalization of our previous result. Furthermore, we find two-dimensionally localized states in the case that each self-propelled particle exhibits rotational motion. The center of mass of the two-dimensionally localized state exhibits circular motion, which implies collective rotating motion. Finally, we consider a simple one-dimensional model equation to qualitatively understand the formation of the solitary wave state.

Use of .sup.3 He.sup.30 + ICRF minority heating to simulate alpha particle heating

DOEpatents

Post, Jr., Douglass E.; Hwang, David Q.; Hovey, Jane

1986-04-22

Neutron activation due to high levels of neutron production in a first heated deuterium-tritium plasma is substantially reduced by using Ion Cyclotron Resonance Frequency (ICRF) heating of energetic .sup.3 He.sup.++ ions in a second deuterium-.sup.3 He.sup.++ plasma which exhibit an energy distribution and density similar to that of alpha particles in fusion reactor experiments to simulate fusion alpha particle heating in the first plasma. The majority of the fast .sup.3 He.sup.++ ions and their slowing down spectrum can be studied using either a modulated hydrogen beam source for producing excited states of He.sup.+ in combination with spectrometers or double charge exchange with a high energy neutral lithium beam and charged particle detectors at the plasma edge. The maintenance problems thus associated with neutron activation are substantially reduced permitting energetic alpha particle behavior to be studied in near term large fusion experiments.

Simulation of hydrodynamically interacting particles near a no-slip boundary

NASA Astrophysics Data System (ADS)

Swan, James W.; Brady, John F.

2007-11-01

The dynamics of spherical particles near a single plane wall are computed using an extension of the Stokesian dynamics method that includes long-range many-body and pairwise lubrication interactions between the spheres and the wall in Stokes flow. Extra care is taken to ensure that the mobility and resistance tensors are symmetric, positive, and definite—something which is ineluctable for particles in low-Reynolds-number flows. We discuss why two previous simulation methods for particles near a plane wall, one using multipole expansions and the other using the Rotne-Prager tensor, fail to produce symmetric resistance and mobility tensors. Additionally, we offer some insight on how the Stokesian dynamics paradigm might be extended to study the dynamics of particles in any confining geometry.

Multiscale Airflow Model and Aerosol Deposition in Healthy and Emphysematous Rat Lungs

NASA Astrophysics Data System (ADS)

Oakes, Jessica; Marsden, Alison; Grandmont, Celine; Darquenne, Chantal; Vignon-Clementel, Irene

2012-11-01

The fate of aerosol particles in healthy and emphysematic lungs is needed to determine the toxic or therapeutic effects of inhalable particles. In this study we used a multiscale numerical model that couples a 0D resistance and capacitance model to 3D airways generated from MR images. Airflow simulations were performed using an in-house 3D finite element solver (SimVascular, simtk.org). Seven simulations were performed; 1 healthy, 1 uniform emphysema and 5 different cases of heterogeneous emphysema. In the heterogeneous emphysema cases the disease was confined to a single lobe. As a post processing step, 1 micron diameter particles were tracked in the flow field using Lagrangian particle tracking. The simulation results showed that the inhaled flow distribution was equal for the healthy and uniform emphysema cases. However, in the heterogeneous emphysema cases the delivery of inhaled air was larger in the diseased lobe. Additionally, there was an increase in delivery of aerosol particles to the diseased lobe. This suggests that as the therapeutic particles would reach the diseased areas of the lung, while toxic particles would increasingly harm the lung. The 3D-0D model described here is the first of its kind to be used to study healthy and emphysematic lungs. NSF Graduate Fellowship (Oakes), Burroughs Wellcome Fund (Marsden, Oakes) 1R21HL087805-02 from NHLBI at NIH, INRIA Team Grant.

Application of stochastic weighted algorithms to a multidimensional silica particle model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Menz, William J.; Patterson, Robert I.A.; Wagner, Wolfgang

2013-09-01

Highlights: •Stochastic weighted algorithms (SWAs) are developed for a detailed silica model. •An implementation of SWAs with the transition kernel is presented. •The SWAs’ solutions converge to the direct simulation algorithm’s (DSA) solution. •The efficiency of SWAs is evaluated for this multidimensional particle model. •It is shown that SWAs can be used for coagulation problems in industrial systems. -- Abstract: This paper presents a detailed study of the numerical behaviour of stochastic weighted algorithms (SWAs) using the transition regime coagulation kernel and a multidimensional silica particle model. The implementation in the SWAs of the transition regime coagulation kernel and associatedmore » majorant rates is described. The silica particle model of Shekar et al. [S. Shekar, A.J. Smith, W.J. Menz, M. Sander, M. Kraft, A multidimensional population balance model to describe the aerosol synthesis of silica nanoparticles, Journal of Aerosol Science 44 (2012) 83–98] was used in conjunction with this coagulation kernel to study the convergence properties of SWAs with a multidimensional particle model. High precision solutions were calculated with two SWAs and also with the established direct simulation algorithm. These solutions, which were generated using large number of computational particles, showed close agreement. It was thus demonstrated that SWAs can be successfully used with complex coagulation kernels and high dimensional particle models to simulate real-world systems.« less

Mixing model with multi-particle interactions for Lagrangian simulations of turbulent mixing

NASA Astrophysics Data System (ADS)

Watanabe, T.; Nagata, K.

2016-08-01

We report on the numerical study of the mixing volume model (MVM) for molecular diffusion in Lagrangian simulations of turbulent mixing problems. The MVM is based on the multi-particle interaction in a finite volume (mixing volume). A priori test of the MVM, based on the direct numerical simulations of planar jets, is conducted in the turbulent region and the interfacial layer between the turbulent and non-turbulent fluids. The results show that the MVM predicts well the mean effects of the molecular diffusion under various numerical and flow parameters. The number of the mixing particles should be large for predicting a value of the molecular diffusion term positively correlated to the exact value. The size of the mixing volume relative to the Kolmogorov scale η is important in the performance of the MVM. The scalar transfer across the turbulent/non-turbulent interface is well captured by the MVM especially with the small mixing volume. Furthermore, the MVM with multiple mixing particles is tested in the hybrid implicit large-eddy-simulation/Lagrangian-particle-simulation (LES-LPS) of the planar jet with the characteristic length of the mixing volume of O(100η). Despite the large mixing volume, the MVM works well and decays the scalar variance in a rate close to the reference LES. The statistics in the LPS are very robust to the number of the particles used in the simulations and the computational grid size of the LES. Both in the turbulent core region and the intermittent region, the LPS predicts a scalar field well correlated to the LES.

Mixing model with multi-particle interactions for Lagrangian simulations of turbulent mixing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Watanabe, T., E-mail: watanabe.tomoaki@c.nagoya-u.jp; Nagata, K.

We report on the numerical study of the mixing volume model (MVM) for molecular diffusion in Lagrangian simulations of turbulent mixing problems. The MVM is based on the multi-particle interaction in a finite volume (mixing volume). A priori test of the MVM, based on the direct numerical simulations of planar jets, is conducted in the turbulent region and the interfacial layer between the turbulent and non-turbulent fluids. The results show that the MVM predicts well the mean effects of the molecular diffusion under various numerical and flow parameters. The number of the mixing particles should be large for predicting amore » value of the molecular diffusion term positively correlated to the exact value. The size of the mixing volume relative to the Kolmogorov scale η is important in the performance of the MVM. The scalar transfer across the turbulent/non-turbulent interface is well captured by the MVM especially with the small mixing volume. Furthermore, the MVM with multiple mixing particles is tested in the hybrid implicit large-eddy-simulation/Lagrangian-particle-simulation (LES–LPS) of the planar jet with the characteristic length of the mixing volume of O(100η). Despite the large mixing volume, the MVM works well and decays the scalar variance in a rate close to the reference LES. The statistics in the LPS are very robust to the number of the particles used in the simulations and the computational grid size of the LES. Both in the turbulent core region and the intermittent region, the LPS predicts a scalar field well correlated to the LES.« less

Microscopic analysis of Hopper flow with ellipsoidal particles

NASA Astrophysics Data System (ADS)

Liu, Sida; Zhou, Zongyan; Zou, Ruiping; Pinson, David; Yu, Aibing

2013-06-01

Hoppers are widely used in process industries. With such widespread application, difficulties in achieving desired operational behaviors have led to extensive experimental and mathematical studies in the past decades. Particularly, the discrete element method has become one of the most important simulation tools for design and analysis. So far, most studies are on spherical particles for computational convenience. In this work, ellipsoidal particles are used as they can represent a large variation of particle shapes. Hopper flow with ellipsoidal particles is presented highlighting the effect of particle shape on the microscopic properties.

Hydrodynamic Simulations of Giant Impacts

NASA Astrophysics Data System (ADS)

Reinhardt, Christian; Stadel, Joachim

2013-07-01

We studied the basic numerical aspects of giant impacts using Smoothed Particles Hydrodynamics (SPH), which has been used in most of the prior studies conducted in this area (e.g., Benz, Canup). Our main goal was to modify the massive parallel, multi-stepping code GASOLINE widely used in cosmological simulations so that it can properly simulate the behavior of condensed materials such as granite or iron using the Tillotson equation of state. GASOLINE has been used to simulate hundreds of millions of particles for ideal gas physics so that using several millions of particles in condensed material simulations seems possible. In order to focus our attention of the numerical aspects of the problem we neglected the internal structure of the protoplanets and modelled them as homogenous (isothermal) granite spheres. For the energy balance we only considered PdV work and shock heating of the material during the impact (neglected cooling of the material). Starting at a low resolution of 2048 particles for the target and the impactor we run several simulations for different impact parameters and impact velocities and successfully reproduced the main features of the pioneering work of Benz from 1986. The impact sends a shock wave through both bodies heating the target and disrupting the remaining impactor. As in prior simulations material is ejected from the collision. How much, and whether it leaves the system or survives in an orbit for a longer time, depends on the initial conditions but also on resolution. Increasing the resolution (to 1.2x10⁶ particles) results in both a much clearer shock wave and deformation of the bodies during the impact and a more compact and detailed "arm" like structure of the ejected material. Currently we are investigating some numerical issues we encountered and are implementing differentiated models, making one step closer to more realistic protoplanets in such giant impact simulations.

The Sedimentation of Particles under Orthogonal Shear in Viscoelastic Fluids

NASA Astrophysics Data System (ADS)

Murch, William L.; Krishnan, Sreenath; Shaqfeh, Eric S. G.

2016-11-01

Many engineering applications, including oil and gas recovery, require the suspension of particles in viscoelastic fluids during fluid transport and processing. A topic of specific importance involves such particle suspensions experiencing an applied shear flow in a direction perpendicular to gravity (referred to as orthogonal shear). Previously, it has been shown that particle sedimentation coupled with an orthogonal shear flow can reduce the particle settling rate in elastic fluids. The underlying mechanism of this enhanced coupling drag is not fully understood, particularly at finite Weissenberg numbers. This talk examines the role of fluid elasticity on a single, non-Brownian, rigid sphere settling in orthogonal shear using experiments and numerical simulations. New experiments were performed in a Taylor-Couette flow cell using Boger fluids to study the coupling drag as a function of the shear and sedimentation Weissenberg numbers as well as particle confinement. The elastic effect was also studied with fully 3D simulations of flow past a rigid sphere, using the FENE-P constitutive model to describe the polymeric fluid rheology. These simulations show good agreement with the experiments and allow for further insight into the mechanism of elasticity-enhanced drag. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bao, Rong; Li, Yongdong; Liu, Chunliang

2016-07-15

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 bymore » 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.« less

Explaining the spatiotemporal variation of fine particle number concentrations over Beijing and surrounding areas in an air quality model with aerosol microphysics.

PubMed

Chen, Xueshun; Wang, Zifa; Li, Jie; Chen, Huansheng; Hu, Min; Yang, Wenyi; Wang, Zhe; Ge, Baozhu; Wang, Dawei

2017-12-01

In this study, a three-dimensional air quality model with detailed aerosol microphysics (NAQPMS + APM) was applied to simulate the fine particle number size distribution and to explain the spatiotemporal variation of fine particle number concentrations in different size ranges over Beijing and surrounding areas in the haze season (Jan 15 to Feb 13 in 2006). Comparison between observations and the simulation indicates that the model is able to reproduce the main features of the particle number size distribution. The high number concentration of total particles, up to 26600 cm -3 in observations and 39800 cm -3 in the simulation, indicates the severity of pollution in Beijing. We find that primary particles with secondary species coating and secondary particles together control the particle number size distribution. Secondary particles dominate particle number concentration in the nucleation mode. Primary and secondary particles together determine the temporal evolution and spatial pattern of particle number concentration in the Aitken mode. Primary particles dominate particle number concentration in the accumulation mode. Over Beijing and surrounding areas, secondary particles contribute at least 80% of particle number concentration in the nucleation mode but only 10-20% in the accumulation mode. Nucleation mode particles and accumulation mode particles are anti-phased with each other. Nucleation or primary emissions alone could not explain the formation of the particle number size distribution in Beijing. Nucleation has larger effects on ultrafine particles while primary particles emissions are efficient in producing large particles in the accumulation mode. Reduction in primary particle emissions does not always lead to a decrease in the number concentration of ultrafine particles. Measures to reduce fine particle pollution in terms of particle number concentration may be different from those addressing particle mass concentration. Copyright © 2017 Elsevier Ltd. All rights reserved.

Accelerated simulation of stochastic particle removal processes in particle-resolved aerosol models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Curtis, J.H.; Michelotti, M.D.; Riemer, N.

2016-10-01

Stochastic particle-resolved methods have proven useful for simulating multi-dimensional systems such as composition-resolved aerosol size distributions. While particle-resolved methods have substantial benefits for highly detailed simulations, these techniques suffer from high computational cost, motivating efforts to improve their algorithmic efficiency. Here we formulate an algorithm for accelerating particle removal processes by aggregating particles of similar size into bins. We present the Binned Algorithm for particle removal processes and analyze its performance with application to the atmospherically relevant process of aerosol dry deposition. We show that the Binned Algorithm can dramatically improve the efficiency of particle removals, particularly for low removalmore » rates, and that computational cost is reduced without introducing additional error. In simulations of aerosol particle removal by dry deposition in atmospherically relevant conditions, we demonstrate about 50-times increase in algorithm efficiency.« less

Cirrus Parcel Model Comparison Project. Phase 1: The Critical Components to Simulate Cirrus Initiation Explicitly.

NASA Astrophysics Data System (ADS)

Lin, Ruei-Fong; O'C. Starr, David; Demott, Paul J.; Cotton, Richard; Sassen, Kenneth; Jensen, Eric; Kärcher, Bernd; Liu, Xiaohong

2002-08-01

The Cirrus Parcel Model Comparison Project, a project of the GCSS [Global Energy and Water Cycle Experiment (GEWEX) Cloud System Studies] Working Group on Cirrus Cloud Systems, involves the systematic comparison of current models of ice crystal nucleation and growth for specified, typical, cirrus cloud environments. In Phase 1 of the project reported here, simulated cirrus cloud microphysical properties from seven models are compared for `warm' (40°C) and `cold' (60°C) cirrus, each subject to updrafts of 0.04, 0.2, and 1 m s1. The models employ explicit microphysical schemes wherein the size distribution of each class of particles (aerosols and ice crystals) is resolved into bins or the evolution of each individual particle is traced. Simulations are made including both homogeneous and heterogeneous ice nucleation mechanisms (all-mode simulations). A single initial aerosol population of sulfuric acid particles is prescribed for all simulations. Heterogeneous nucleation is disabled for a second parallel set of simulations in order to isolate the treatment of the homogeneous freezing (of haze droplets) nucleation process. Analysis of these latter simulations is the primary focus of this paper.Qualitative agreement is found for the homogeneous-nucleation-only simulations; for example, the number density of nucleated ice crystals increases with the strength of the prescribed updraft. However, significant quantitative differences are found. Detailed analysis reveals that the homogeneous nucleation rate, haze particle solution concentration, and water vapor uptake rate by ice crystal growth (particularly as controlled by the deposition coefficient) are critical components that lead to differences in the predicted microphysics.Systematic differences exist between results based on a modified classical theory approach and models using an effective freezing temperature approach to the treatment of nucleation. Each method is constrained by critical freezing data from laboratory studies, but each includes assumptions that can only be justified by further laboratory research. Consequently, it is not yet clear if the two approaches can be made consistent. Large haze particles may deviate considerably from equilibrium size in moderate to strong updrafts (0.2-1 m s1) at 60°C. The equilibrium assumption is commonly invoked in cirrus parcel models. The resulting difference in particle-size-dependent solution concentration of haze particles may significantly affect the ice particle formation rate during the initial nucleation interval. The uptake rate for water vapor excess by ice crystals is another key component regulating the total number of nucleated ice crystals. This rate, the product of particle number concentration and ice crystal diffusional growth rate, which is particularly sensitive to the deposition coefficient when ice particles are small, modulates the peak particle formation rate achieved in an air parcel and the duration of the active nucleation time period. The consequent differences in cloud microphysical properties, and thus cloud optical properties, between state-of-the-art models of ice crystal initiation are significant.Intermodel differences in the case of all-mode simulations are correspondingly greater than in the case of homogeneous nucleation acting alone. Definitive laboratory and atmospheric benchmark data are needed to improve the treatment of heterogeneous nucleation processes.

Simulation of halo particles with Simpsons

NASA Astrophysics Data System (ADS)

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.

Soft repulsive mixtures under gravity: Brazil-nut effect, depletion bubbles, boundary layering, nonequilibrium shaking

NASA Astrophysics Data System (ADS)

Kruppa, Tobias; Neuhaus, Tim; Messina, René; Löwen, Hartmut

2012-04-01

A binary mixture of particles interacting via long-ranged repulsive forces is studied in gravity by computer simulation and theory. The more repulsive A-particles create a depletion zone of less repulsive B-particles around them reminiscent to a bubble. Applying Archimedes' principle effectively to this bubble, an A-particle can be lifted in a fluid background of B-particles. This "depletion bubble" mechanism explains and predicts a brazil-nut effect where the heavier A-particles float on top of the lighter B-particles. It also implies an effective attraction of an A-particle towards a hard container bottom wall which leads to boundary layering of A-particles. Additionally, we have studied a periodic inversion of gravity causing perpetuous mutual penetration of the mixture in a slit geometry. In this nonequilibrium case of time-dependent gravity, the boundary layering persists. Our results are based on computer simulations and density functional theory of a two-dimensional binary mixture of colloidal repulsive dipoles. The predicted effects also occur for other long-ranged repulsive interactions and in three spatial dimensions. They are therefore verifiable in settling experiments on dipolar or charged colloidal mixtures as well as in charged granulates and dusty plasmas.

Soft repulsive mixtures under gravity: brazil-nut effect, depletion bubbles, boundary layering, nonequilibrium shaking.

PubMed

Kruppa, Tobias; Neuhaus, Tim; Messina, René; Löwen, Hartmut

2012-04-07

A binary mixture of particles interacting via long-ranged repulsive forces is studied in gravity by computer simulation and theory. The more repulsive A-particles create a depletion zone of less repulsive B-particles around them reminiscent to a bubble. Applying Archimedes' principle effectively to this bubble, an A-particle can be lifted in a fluid background of B-particles. This "depletion bubble" mechanism explains and predicts a brazil-nut effect where the heavier A-particles float on top of the lighter B-particles. It also implies an effective attraction of an A-particle towards a hard container bottom wall which leads to boundary layering of A-particles. Additionally, we have studied a periodic inversion of gravity causing perpetuous mutual penetration of the mixture in a slit geometry. In this nonequilibrium case of time-dependent gravity, the boundary layering persists. Our results are based on computer simulations and density functional theory of a two-dimensional binary mixture of colloidal repulsive dipoles. The predicted effects also occur for other long-ranged repulsive interactions and in three spatial dimensions. They are therefore verifiable in settling experiments on dipolar or charged colloidal mixtures as well as in charged granulates and dusty plasmas.

A smoothed particle hydrodynamics framework for modelling multiphase interactions at meso-scale

NASA Astrophysics Data System (ADS)

Li, Ling; Shen, Luming; Nguyen, Giang D.; El-Zein, Abbas; Maggi, Federico

2018-01-01

A smoothed particle hydrodynamics (SPH) framework is developed for modelling multiphase interactions at meso-scale, including the liquid-solid interaction induced deformation of the solid phase. With an inter-particle force formulation that mimics the inter-atomic force in molecular dynamics, the proposed framework includes the long-range attractions between particles, and more importantly, the short-range repulsive forces to avoid particle clustering and instability problems. Three-dimensional numerical studies have been conducted to demonstrate the capabilities of the proposed framework to quantitatively replicate the surface tension of water, to model the interactions between immiscible liquids and solid, and more importantly, to simultaneously model the deformation of solid and liquid induced by the multiphase interaction. By varying inter-particle potential magnitude, the proposed SPH framework has successfully simulated various wetting properties ranging from hydrophobic to hydrophilic surfaces. The simulation results demonstrate the potential of the proposed framework to genuinely study complex multiphase interactions in wet granular media.

Liquid-Gas-Like Phase Transition in Sand Flow Under Microgravity

NASA Astrophysics Data System (ADS)

Huang, Yu; Zhu, Chongqiang; Xiang, Xiang; Mao, Wuwei

2015-06-01

In previous studies of granular flow, it has been found that gravity plays a compacting role, causing convection and stratification by density. However, there is a lack of research and analysis of the characteristics of different particles' motion under normal gravity contrary to microgravity. In this paper, we conduct model experiments on sand flow using a model test system based on a drop tower under microgravity, within which the characteristics and development processes of granular flow under microgravity are captured by high-speed cameras. The configurations of granular flow are simulated using a modified MPS (moving particle simulation), which is a mesh-free, pure Lagrangian method. Moreover, liquid-gas-like phase transitions in the sand flow under microgravity, including the transitions to "escaped", "jumping", and "scattered" particles are highlighted, and their effects on the weakening of shear resistance, enhancement of fluidization, and changes in particle-wall and particle-particle contact mode are analyzed. This study could help explain the surface geology evolution of small solar bodies and elucidate the nature of granular interaction.

Equivalence of Brownian dynamics and dynamic Monte Carlo simulations in multicomponent colloidal suspensions.

PubMed

Cuetos, Alejandro; Patti, Alessandro

2015-08-01

We propose a simple but powerful theoretical framework to quantitatively compare Brownian dynamics (BD) and dynamic Monte Carlo (DMC) simulations of multicomponent colloidal suspensions. By extending our previous study focusing on monodisperse systems of rodlike colloids, here we generalize the formalism described there to multicomponent colloidal mixtures and validate it by investigating the dynamics in isotropic and liquid crystalline phases containing spherical and rodlike particles. In order to investigate the dynamics of multicomponent colloidal systems by DMC simulations, it is key to determine the elementary time step of each species and establish a unique timescale. This is crucial to consistently study the dynamics of colloidal particles with different geometry. By analyzing the mean-square displacement, the orientation autocorrelation functions, and the self part of the van Hove correlation functions, we show that DMC simulation is a very convenient and reliable technique to describe the stochastic dynamics of any multicomponent colloidal system. Our theoretical formalism can be easily extended to any colloidal system containing size and/or shape polydisperse particles.

Soft particles at a fluid interface

NASA Astrophysics Data System (ADS)

Mehrabian, Hadi; Harting, Jens; Snoeijer, Jacco H.

2015-11-01

Particles added to a fluid interface can be used as a surface stabilizer in the food, oil and cosmetic industries. As an alternative to rigid particles, it is promising to consider highly deformable particles that can adapt their conformation at the interface. In this study, we compute the shapes of soft elastic particles using molecular dynamics simulations of a cross-linked polymer gel, complemented by continuum calculations based on the linear elasticity. It is shown that the particle shape is not only affected by the Young's modulus of the particle, but also strongly depends on whether the gel is partially or completely wetting the fluid interface. We find that the molecular simulations for the partially wetting case are very accurately described by the continuum theory. By contrast, when the gel is completely wetting the fluid interface the linear theory breaks down and we reveal that molecular details have a strong influence on the equilibrium shape.

Self-sensitization of tetracycline degradation with simulated solar light catalyzed by ZnO@montmorillonite

NASA Astrophysics Data System (ADS)

Zyoud, Ahed; Jondi, Waheed; AlDaqqah, Najat; Asaad, Sara; Qamhieh, Naser; Hajamohideen, AbdulRazack; Helal, Muath H. S.; Kwon, Hansang; Hilal, Hikmat S.

2017-12-01

Zinc oxide (ZnO) nano-particles were chemically deposited onto montmorillonite (MONT) clay particles. The composite ZnO@MONT was then characterized and used as a catalyst for photo-degradation of aqueous tetracycline. Unlike earlier studies, solar simulated light can be effectively used in this work. The composite shows high efficiency as adsorbent and as a photo-degradation catalyst. Both adsorbed and dissolved tetracycline molecules undergo mineralization under the photo-catalytic conditions, and up to 94% of the contaminant gross amount is completely mineralized. Other forms of ZnO particles, commercial ZnO and synthetic ZnO particles were examined in separate experiments. The ZnO@MONT is superior to both pristine counterparts. The ability of tetracycline to sensitize the supported ZnO particles, to solar simulated light, before being photo-degraded itself, is discussed here for the first time. In addition to enhanced catalytic activity of the ZnO@MONT, the composite can be efficiently recovered and reused with no significant loss of efficiency.

Modeling and simulation of the debonding process of composite solid propellants

NASA Astrophysics Data System (ADS)

Feng, Tao; Xu, Jin-sheng; Han, Long; Chen, Xiong

2017-07-01

In order to study the damage evolution law of composite solid propellants, the molecular dynamics particle filled algorithm was used to establish the mesoscopic structure model of HTPB(Hydroxyl-terminated polybutadiene) propellants. The cohesive element method was employed for the adhesion interface between AP(Ammonium perchlorate) particle and HTPB matrix and the bilinear cohesive zone model was used to describe the mechanical response of the interface elements. The inversion analysis method based on Hooke-Jeeves optimization algorithm was employed to identify the parameters of cohesive zone model(CZM) of the particle/binder interface. Then, the optimized parameters were applied to the commercial finite element software ABAQUS to simulate the damage evolution process for AP particle and HTPB matrix, including the initiation, development, gathering and macroscopic crack. Finally, the stress-strain simulation curve was compared with the experiment curves. The result shows that the bilinear cohesive zone model can accurately describe the debonding and fracture process between the AP particles and HTPB matrix under the uniaxial tension loading.

Lateral eddy diffusivity estimates from simulated and observed drifter trajectories: a case study for the Agulhas Current system

NASA Astrophysics Data System (ADS)

Rühs, Siren; Zhurbas, Victor; Durgadoo, Jonathan V.; Biastoch, Arne

2017-04-01

The Lagrangian description of fluid motion by sets of individual particle trajectories is extensively used to characterize connectivity between distinct oceanic locations. One important factor influencing the connectivity is the average rate of particle dispersal, generally quantified as Lagrangian diffusivity. In addition to Lagrangian observing programs, Lagrangian analyses are performed by advecting particles with the simulated flow field of ocean general circulation models (OGCMs). However, depending on the spatio-temporal model resolution, not all scale-dependent processes are explicitly resolved in the simulated velocity fields. Consequently, the dispersal of advective Lagrangian trajectories has been assumed not to be sufficiently diffusive compared to observed particle spreading. In this study we present a detailed analysis of the spatially variable lateral eddy diffusivity characteristics of advective drifter trajectories simulated with realistically forced OGCMs and compare them with estimates based on observed drifter trajectories. The extended Agulhas Current system around South Africa, known for its intricate mesoscale dynamics, serves as a test case. We show that a state-of-the-art eddy-resolving OGCM indeed features theoretically derived dispersion characteristics for diffusive regimes and realistically represents Lagrangian eddy diffusivity characteristics obtained from observed surface drifter trajectories. The estimates for the maximum and asymptotic lateral single-particle eddy diffusivities obtained from the observed and simulated drifter trajectories show a good agreement in their spatial pattern and magnitude. We further assess the sensitivity of the simulated lateral eddy diffusivity estimates to the temporal and lateral OGCM output resolution and examine the impact of the different eddy diffusivity characteristics on the Lagrangian connectivity between the Indian Ocean and the South Atlantic.

cDPD: A new dissipative particle dynamics method for modeling electrokinetic phenomena at the mesoscale

NASA Astrophysics Data System (ADS)

Deng, Mingge; Li, Zhen; Borodin, Oleg; Karniadakis, George Em

2016-10-01

We develop a "charged" dissipative particle dynamics (cDPD) model for simulating mesoscopic electrokinetic phenomena governed by the stochastic Poisson-Nernst-Planck and the Navier-Stokes equations. Specifically, the transport equations of ionic species are incorporated into the DPD framework by introducing extra degrees of freedom and corresponding evolution equations associated with each DPD particle. Diffusion of ionic species driven by the ionic concentration gradient, electrostatic potential gradient, and thermal fluctuations is captured accurately via pairwise fluxes between DPD particles. The electrostatic potential is obtained by solving the Poisson equation on the moving DPD particles iteratively at each time step. For charged surfaces in bounded systems, an effective boundary treatment methodology is developed for imposing both the correct hydrodynamic and electrokinetics boundary conditions in cDPD simulations. To validate the proposed cDPD model and the corresponding boundary conditions, we first study the electrostatic structure in the vicinity of a charged solid surface, i.e., we perform cDPD simulations of the electrostatic double layer and show that our results are in good agreement with the well-known mean-field theoretical solutions. We also simulate the electrostatic structure and capacity densities between charged parallel plates in salt solutions with different salt concentrations. Moreover, we employ the proposed methodology to study the electro-osmotic and electro-osmotic/pressure-driven flows in a micro-channel. In the latter case, we simulate the dilute poly-electrolyte solution drifting by electro-osmotic flow in a micro-channel, hence demonstrating the flexibility and capability of this method in studying complex fluids with electrostatic interactions at the micro- and nano-scales.

Fully resolved simulations of expansion waves propagating into particle beds

NASA Astrophysics Data System (ADS)

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.

Resolution of differences between collision number definitions in particle and continuum simulations

NASA Technical Reports Server (NTRS)

Lumpkin, Forrest E., III; Haas, Brian L.; Boyd, Iain D.

1991-01-01

The use of the same symbol, Z, representing a 'collision number' for thermal relaxation, has led to confusion regarding its definition in the context of both continuum and particle simulations. Examination of the relaxation mechanics employed in particle simulations demonstrates that these definitions differ by a numerical factor that depends upon the intermolecular potential. Particle and continuum simulations employing appropriate definitions of Z lead to identical results during isothermal and adiabatic stationary relaxation.

Simulation of concentration distribution of urban particles under wind

NASA Astrophysics Data System (ADS)

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.

Assessment of Different Discrete Particle Methods Ability To Predict Gas-Particle Flow in a Small-Scale Fluidized Bed

DOE PAGES

Lu, Liqiang; Gopalan, Balaji; Benyahia, Sofiane

2017-06-21

Several discrete particle methods exist in the open literature to simulate fluidized bed systems, such as discrete element method (DEM), time driven hard sphere (TDHS), coarse-grained particle method (CGPM), coarse grained hard sphere (CGHS), and multi-phase particle-in-cell (MP-PIC). These different approaches usually solve the fluid phase in a Eulerian fixed frame of reference and the particle phase using the Lagrangian method. The first difference between these models lies in tracking either real particles or lumped parcels. The second difference is in the treatment of particle-particle interactions: by calculating collision forces (DEM and CGPM), using momentum conservation laws (TDHS and CGHS),more » or based on particle stress model (MP-PIC). These major model differences lead to a wide range of results accuracy and computation speed. However, these models have never been compared directly using the same experimental dataset. In this research, a small-scale fluidized bed is simulated with these methods using the same open-source code MFIX. The results indicate that modeling the particle-particle collision by TDHS increases the computation speed while maintaining good accuracy. Also, lumping few particles in a parcel increases the computation speed with little loss in accuracy. However, modeling particle-particle interactions with solids stress leads to a big loss in accuracy with a little increase in computation speed. The MP-PIC method predicts an unphysical particle-particle overlap, which results in incorrect voidage distribution and incorrect overall bed hydrodynamics. Based on this study, we recommend using the CGHS method for fluidized bed simulations due to its computational speed that rivals that of MPPIC while maintaining a much better accuracy.« less

Assessment of Different Discrete Particle Methods Ability To Predict Gas-Particle Flow in a Small-Scale Fluidized Bed

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Liqiang; Gopalan, Balaji; Benyahia, Sofiane

Several discrete particle methods exist in the open literature to simulate fluidized bed systems, such as discrete element method (DEM), time driven hard sphere (TDHS), coarse-grained particle method (CGPM), coarse grained hard sphere (CGHS), and multi-phase particle-in-cell (MP-PIC). These different approaches usually solve the fluid phase in a Eulerian fixed frame of reference and the particle phase using the Lagrangian method. The first difference between these models lies in tracking either real particles or lumped parcels. The second difference is in the treatment of particle-particle interactions: by calculating collision forces (DEM and CGPM), using momentum conservation laws (TDHS and CGHS),more » or based on particle stress model (MP-PIC). These major model differences lead to a wide range of results accuracy and computation speed. However, these models have never been compared directly using the same experimental dataset. In this research, a small-scale fluidized bed is simulated with these methods using the same open-source code MFIX. The results indicate that modeling the particle-particle collision by TDHS increases the computation speed while maintaining good accuracy. Also, lumping few particles in a parcel increases the computation speed with little loss in accuracy. However, modeling particle-particle interactions with solids stress leads to a big loss in accuracy with a little increase in computation speed. The MP-PIC method predicts an unphysical particle-particle overlap, which results in incorrect voidage distribution and incorrect overall bed hydrodynamics. Based on this study, we recommend using the CGHS method for fluidized bed simulations due to its computational speed that rivals that of MPPIC while maintaining a much better accuracy.« less

Dissociation of Hexavalent Chromium from Sanded Paint Particles into a Simulated Lung Fluid

DTIC Science & Technology

2006-06-01

was simulated with a porcine based mucin . Sanded particles were collected based on particle size into the impactor’s six petri dishes, which...was used to imitate particle deposition onto a layer of lung fluid. The lung fluid was simulated with a porcine based mucin . Sanded particles were...documented as those directly related to corrosion control such as maintenance, repair, treatment , washing, painting, depainting, and sealing. These

Impact of hydrodynamics on effective interactions in suspensions of active and passive matter.

PubMed

Krafnick, Ryan C; García, Angel E

2015-02-01

Passive particles exhibit unique properties when immersed in an active bath of self-propelling entities. In particular, an effective attraction can appear between particles that repel each other when in a passive solution. Here we numerically study the effect of hydrodynamics on an active-passive hybrid system, where we observe qualitative differences as compared to simulations with excluded volume effects alone. The results shed light on an existing discrepancy in pair lifetimes between simulation and experiment, due to the hydrodynamically enhanced stability of coupled passive particles.

Insights into Lithium-ion battery degradation and safety mechanisms from mesoscale simulations using experimentally reconstructed mesostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roberts, Scott A.; Mendoza, Hector; Brunini, Victor E.

Battery performance, while observed at the macroscale, is primarily governed by the bicontinuous mesoscale network of the active particles and a polymeric conductive binder in its electrodes. Manufacturing processes affect this mesostructure, and therefore battery performance, in ways that are not always clear outside of empirical relationships. Directly studying the role of the mesostructure is difficult due to the small particle sizes (a few microns) and large mesoscale structures. Mesoscale simulation, however, is an emerging technique that allows the investigation into how particle-scale phenomena affect electrode behavior. In this manuscript, we discuss our computational approach for modeling electrochemical, mechanical, andmore » thermal phenomena of lithium-ion batteries at the mesoscale. Here, we review our recent and ongoing simulation investigations and discuss a path forward for additional simulation insights.« less

Insights into Lithium-ion battery degradation and safety mechanisms from mesoscale simulations using experimentally reconstructed mesostructures

DOE PAGES

Roberts, Scott A.; Mendoza, Hector; Brunini, Victor E.; ...

2016-10-20

Battery performance, while observed at the macroscale, is primarily governed by the bicontinuous mesoscale network of the active particles and a polymeric conductive binder in its electrodes. Manufacturing processes affect this mesostructure, and therefore battery performance, in ways that are not always clear outside of empirical relationships. Directly studying the role of the mesostructure is difficult due to the small particle sizes (a few microns) and large mesoscale structures. Mesoscale simulation, however, is an emerging technique that allows the investigation into how particle-scale phenomena affect electrode behavior. In this manuscript, we discuss our computational approach for modeling electrochemical, mechanical, andmore » thermal phenomena of lithium-ion batteries at the mesoscale. Here, we review our recent and ongoing simulation investigations and discuss a path forward for additional simulation insights.« less

Modeling crystal growth from solution with molecular dynamics simulations: approaches to transition rate constants.

PubMed

Reilly, Anthony M; Briesen, Heiko

2012-01-21

The feasibility of using the molecular dynamics (MD) simulation technique to study crystal growth from solution quantitatively, as well as to obtain transition rate constants, has been studied. The dynamics of an interface between a solution of Lennard-Jones particles and the (100) face of an fcc lattice comprised of solute particles have been studied using MD simulations, showing that MD is, in principle, capable of following growth behavior over large supersaturation and temperature ranges. Using transition state theory, and a nearest-neighbor approximation growth and dissolution rate constants have been extracted from equilibrium MD simulations at a variety of temperatures. The temperature dependence of the rates agrees well with the expected transition state theory behavior. © 2012 American Institute of Physics

Collisional PIC Simulations of Particles in Magnetic Fields

NASA Astrophysics Data System (ADS)

Peter, William

2003-10-01

Because of the long range of Coloumb forces, collisions with distant particles in plasmas are more important than collisions with near neighbors. In addition, many problems in space physics and magnetic confinement include regions of weak magnetic field where the MHD approximation breaks down. A particle-in-cell code based on the quiet direct simulation Monte-Carlo method(B. J. Albright, W. Daughton, D. Lemons, D. Winske, and M. E. Jones, Physics of Plasmas) 9, 1898 (2002). is being developed to study collisional (e.g., ν ˜ Ω) particle motion in magnetic fields. Primary application is to energetic particle loss in the radiation belts(K. Papadopoulos, COSPAR Meeting, Houston, TX, Oct., 2002.) at a given energy and L-shell. Other applications include trapping in rotating field-reversed configurations(N. Rostoker and A. Qerushi, Physics of Plasmas) 9, 3057 (2002)., and electron behavior in magnetic traps(V. Gorgadze, T. Pasquini, J. S. Wurtele, and J. Fajans, Bull. Am. Phys. Soc.) 47, 127 (2002).. The use of the random time-step method(W. Peter, Bull. Am. Phys. Soc.) 47, 52 (2002). to decrease simulation times by 1-2 orders of magnitude is also being studied.

Particle Density Substitution Method for Trafficability of Soil in Different Gravity Environments

NASA Astrophysics Data System (ADS)

Huang, Chuan; Gao, Feng; Xie, Xiaolin; Jiang, Hui; Zeng, Wen

2017-12-01

By selecting metal powders with comparable particle size class, similar shape and material and almost the same void ratio but different particle densities, the influence of different gravity on the trafficability of soil under different states of gravitational fields is found to be equivalent to the change in particle density. This method is named particle density substitution. The shearing and bearing characteristics of simulated soil were studied. An influence of different factors on the experimental results was achieved, and a minimal influence of factors other than particle density on experimental results was obtained. Regression of shearing and bearing characteristics of the simulated soil was designed. The relationship between particle density and mechanical parameters of soil was fitted with curves. The formulation between particle density and maximal static thrust was established. By analyzing these data, the maximal static thrust slowly decreased with increasing particle density, reached the minimum when particle density was 3 g/cm3, and then sharply increased. This trend is consistent with the theoretical result. It can also certify that the particle density substitution method established here is reasonable.

Investigation into the Effect of Acoustic Radiation Force and Acoustic Streaming on Particle Patterning in Acoustic Standing Wave Fields

PubMed Central

Yang, Yanye; Ni, Zhengyang; Guo, Xiasheng; Luo, Linjiao; Tu, Juan; Zhang, Dong

2017-01-01

Acoustic standing waves have been widely used in trapping, patterning, and manipulating particles, whereas one barrier remains: the lack of understanding of force conditions on particles which mainly include acoustic radiation force (ARF) and acoustic streaming (AS). In this paper, force conditions on micrometer size polystyrene microspheres in acoustic standing wave fields were investigated. The COMSOL® Mutiphysics particle tracing module was used to numerically simulate force conditions on various particles as a function of time. The velocity of particle movement was experimentally measured using particle imaging velocimetry (PIV). Through experimental and numerical simulation, the functions of ARF and AS in trapping and patterning were analyzed. It is shown that ARF is dominant in trapping and patterning large particles while the impact of AS increases rapidly with decreasing particle size. The combination of using both ARF and AS for medium size particles can obtain different patterns with only using ARF. Findings of the present study will aid the design of acoustic-driven microfluidic devices to increase the diversity of particle patterning. PMID:28753955

Modeling and simulation of dielectrophoretic collective dynamics in a suspension of polarizable particles under the action of a gradient AC electric field.

PubMed

Tada, Shigeru; Shen, Yan; Qiu, Zhiyong

2017-06-01

When a suspension of polarizable particles is subjected to a gradient AC electric field, the particles exhibit collective motion due to an interaction between the dipole induced in the particles and the spatial gradient of the electric field; this is known as dielectrophoresis. In the present study, the collective dynamics of suspended particles in a parallel-plate electric chamber was investigated by simulating numerically the trajectories of individual particles under the action of combined dielectrophoretic and dipole-dipole interparticle forces. The particles were transported by the dielectrophoretic forces toward the grounded electrodes. Before long, when the particles approached the site of the minimum field strength, attractive/repulsive interparticle forces became dominant and acted among the particles attempting to form a column-like cluster, having the particles distribution in concentric circles in its cross-section, in line with the centerline of the grounded electrodes. Our results also well reproduced the transient particle aggregation that was observed experimentally. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Flare particle acceleration in the interaction of twisted coronal flux ropes

NASA Astrophysics Data System (ADS)

Threlfall, J.; Hood, A. W.; Browning, P. K.

2018-03-01

Aim. The aim of this work is to investigate and characterise non-thermal particle behaviour in a three-dimensional (3D) magnetohydrodynamical (MHD) model of unstable multi-threaded flaring coronal loops. Methods: We have used a numerical scheme which solves the relativistic guiding centre approximation to study the motion of electrons and protons. The scheme uses snapshots from high resolution numerical MHD simulations of coronal loops containing two threads, where a single thread becomes unstable and (in one case) destabilises and merges with an additional thread. Results: The particle responses to the reconnection and fragmentation in MHD simulations of two loop threads are examined in detail. We illustrate the role played by uniform background resistivity and distinguish this from the role of anomalous resistivity using orbits in an MHD simulation where only one thread becomes unstable without destabilising further loop threads. We examine the (scalable) orbit energy gains and final positions recovered at different stages of a second MHD simulation wherein a secondary loop thread is destabilised by (and merges with) the first thread. We compare these results with other theoretical particle acceleration models in the context of observed energetic particle populations during solar flares.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

A generalized weight-based particle-in-cell simulation scheme

NASA Astrophysics Data System (ADS)

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

2011-03-01

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 ( δf) 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 δf in the linear 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.

Nonlinear dynamics of resonant electrons interacting with coherent Langmuir waves

NASA Astrophysics Data System (ADS)

Tobita, Miwa; Omura, Yoshiharu

2018-03-01

We study the nonlinear dynamics of resonant particles interacting with coherent waves in space plasmas. Magnetospheric plasma waves such as whistler-mode chorus, electromagnetic ion cyclotron waves, and hiss emissions contain coherent wave structures with various discrete frequencies. Although these waves are electromagnetic, their interaction with resonant particles can be approximated by equations of motion for a charged particle in a one-dimensional electrostatic wave. The equations are expressed in the form of nonlinear pendulum equations. We perform test particle simulations of electrons in an electrostatic model with Langmuir waves and a non-oscillatory electric field. We solve equations of motion and study the dynamics of particles with different values of inhomogeneity factor S defined as a ratio of the non-oscillatory electric field intensity to the wave amplitude. The simulation results demonstrate deceleration/acceleration, thermalization, and trapping of particles through resonance with a single wave, two waves, and multiple waves. For two-wave and multiple-wave cases, we describe the wave-particle interaction as either coherent or incoherent based on the probability of nonlinear trapping.

Perpendicular diffusion of a dilute beam of charged particles in the PK-4 dusty plasma

NASA Astrophysics Data System (ADS)

Liu, Bin; Goree, John

2015-09-01

We study the random walk of a dilute beam of projectile dust particles that drift through a target dusty plasma. This random walk is a diffusion that occurs mainly due to Coulomb collisions with target particles that have a different size. In the direction parallel to the drift, projectiles exhibit mobility-limited motion with a constant average velocity. We use a 3D molecular dynamics (MD) simulation of the dust particle motion to determine the diffusion and mobility coefficients for the dilute beam. The dust particles are assumed to interact with a shielded Coulomb repulsion. They also experience gas drag. The beam particles are driven by a prescribed net force that is not applied to the target particles; in the experiments this net force is due to an imbalance of the electric and ion drag forces. This simulation is motivated by microgravity experiments, with the expectation that the scattering of projectiles studied here will be observed in upcoming PK-4 experiments on the International Space Station. Supported by NASA and DOE.

Effect of Particle Size and Impact Velocity on Collision Behaviors Between Nano-Scale TiN Particles: MD Simulation.

PubMed

Yao, Hai-Long; Hu, Xiao-Zhen; Yang, Guan-Jun

2018-06-01

Inter-particle bonding formation which determines qualities of nano-scale ceramic coatings is influenced by particle collision behaviors during high velocity collision processes. In this study, collision behaviors between nano-scale TiN particles with different diameters were illuminated by using Molecular Dynamics simulation through controlling impact velocities. Results show that nano-scale TiN particles exhibit three states depending on particle sizes and impact velocities, i.e., bonding, bonding with localized fracturing, and rebounding. These TiN particles states are summarized into a parameter selection map providing an overview of the conditions in terms of particle sizes and velocities. Microstructure results show that localized atoms displacement and partial fracture around the impact region are main reasons for bonding formation of nano-scale ceramic particles, which shows differences from conventional particles refining and amorphization. A relationship between the adhesion energy and the rebound energy is established to understand bonding formation mechanism for nano-scale TiN particle collision. Results show that the energy relationship is depended on the particle sizes and impact velocities, and nano-scale ceramic particles can be bonded together as the adhesion energy being higher than the rebound energy.

Hydraulic fracture conductivity: effects of rod-shaped proppant from lattice-Boltzmann simulations and lab tests

NASA Astrophysics Data System (ADS)

Osiptsov, Andrei A.

2017-06-01

The goal of this study is to evaluate the conductivity of random close packings of non-spherical, rod-shaped proppant particles under the closure stress using numerical simulation and lab tests, with application to the conductivity of hydraulic fractures created in subterranean formation to stimulate production from oil and gas reservoirs. Numerical simulations of a steady viscous flow through proppant packs are carried out using the lattice Boltzmann method for the Darcy flow regime. The particle packings were generated numerically using the sequential deposition method. The simulations are conducted for packings of spheres, ellipsoids, cylinders, and mixtures of spheres with cylinders at various volumetric concentrations. It is demonstrated that cylinders provide the highest permeability among the proppants studied. The dependence of the nondimensional permeability (scaled by the equivalent particle radius squared) on porosity obtained numerically is well approximated by the power-law function: K /Rv2 = 0.204ϕ4.58 in a wide range of porosity: 0.3 ≤ ϕ ≤ 0.7. Lattice-Boltzmann simulations are cross-verified against finite-volume simulations using Navier-Stokes equations for inertial flow regime. Correlations for the normalized beta-factor as a function of porosity and normalized permeability are presented as well. These formulae are in a good agreement with the experimental measurements (including packings of rod-shaped particles) and existing laboratory data, available in the porosity range 0.3 ≤ ϕ ≤ 0.5. Comparison with correlations by other authors is also given.

Detector Simulations with DD4hep

NASA Astrophysics Data System (ADS)

Petrič, M.; Frank, M.; Gaede, F.; Lu, S.; Nikiforou, N.; Sailer, A.

2017-10-01

Detector description is a key component of detector design studies, test beam analyses, and most of particle physics experiments that require the simulation of more and more different detector geometries and event types. This paper describes DD4hep, which is an easy-to-use yet flexible and powerful detector description framework that can be used for detector simulation and also extended to specific needs for a particular working environment. Linear collider detector concepts ILD, SiD and CLICdp as well as detector development collaborations CALICE and FCal have chosen to adopt the DD4hep geometry framework and its DDG4 pathway to Geant4 as its core simulation and reconstruction tools. The DDG4 plugins suite includes a wide variety of input formats, provides access to the Geant4 particle gun or general particles source and allows for handling of Monte Carlo truth information, eg. by linking hits and the primary particle that caused them, which is indispensable for performance and efficiency studies. An extendable array of segmentations and sensitive detectors allows the simulation of a wide variety of detector technologies. This paper shows how DD4hep allows to perform complex Geant4 detector simulations without compiling a single line of additional code by providing a palette of sub-detector components that can be combined and configured via compact XML files. Simulation is controlled either completely via the command line or via simple Python steering files interpreted by a Python executable. It also discusses how additional plugins and extensions can be created to increase the functionality.

High-Speed Particle-in-Cell Simulation Parallelized with Graphic Processing Units for Low Temperature Plasmas for Material Processing

NASA Astrophysics Data System (ADS)

Hur, Min Young; Verboncoeur, John; Lee, Hae June

2014-10-01

Particle-in-cell (PIC) simulations have high fidelity in the plasma device requiring transient kinetic modeling compared with fluid simulations. It uses less approximation on the plasma kinetics but requires many particles and grids to observe the semantic results. It means that the simulation spends lots of simulation time in proportion to the number of particles. Therefore, PIC simulation needs high performance computing. In this research, a graphic processing unit (GPU) is adopted for high performance computing of PIC simulation for low temperature discharge plasmas. GPUs have many-core processors and high memory bandwidth compared with a central processing unit (CPU). NVIDIA GeForce GPUs were used for the test with hundreds of cores which show cost-effective performance. PIC code algorithm is divided into two modules which are a field solver and a particle mover. The particle mover module is divided into four routines which are named move, boundary, Monte Carlo collision (MCC), and deposit. Overall, the GPU code solves particle motions as well as electrostatic potential in two-dimensional geometry almost 30 times faster than a single CPU code. This work was supported by the Korea Institute of Science Technology Information.

Local Cloudiness Development Forecast Based on Simulation of Solid Phase Formation Processes in the Atmosphere

NASA Astrophysics Data System (ADS)

Barodka, Siarhei; Kliutko, Yauhenia; Krasouski, Alexander; Papko, Iryna; Svetashev, Alexander; Turishev, Leonid

2013-04-01

Nowadays numerical simulation of thundercloud formation processes is of great interest as an actual problem from the practical point of view. Thunderclouds significantly affect airplane flights, and mesoscale weather forecast has much to contribute to facilitate the aviation forecast procedures. An accurate forecast can certainly help to avoid aviation accidents due to weather conditions. The present study focuses on modelling of the convective clouds development and thunder clouds detection on the basis of mesoscale atmospheric processes simulation, aiming at significantly improving the aeronautical forecast. In the analysis, the primary weather radar information has been used to be further adapted for mesoscale forecast systems. Two types of domains have been selected for modelling: an internal one (with radius of 8 km), and an external one (with radius of 300 km). The internal domain has been directly applied to study the local clouds development, and the external domain data has been treated as initial and final conditions for cloud cover formation. The domain height has been chosen according to the civil aviation forecast data (i.e. not exceeding 14 km). Simulations of weather conditions and local clouds development have been made within selected domains with the WRF modelling system. In several cases, thunderclouds are detected within the convective clouds. To specify the given category of clouds, we employ a simulation technique of solid phase formation processes in the atmosphere. Based on modelling results, we construct vertical profiles indicating the amount of solid phase in the atmosphere. Furthermore, we obtain profiles demonstrating the amount of ice particles and large particles (hailstones). While simulating the processes of solid phase formation, we investigate vertical and horizontal air flows. Consequently, we attempt to separate the total amount of solid phase into categories of small ice particles, large ice particles and hailstones. Also, we strive to reveal and differentiate the basic atmospheric parameters of sublimation and coagulation processes, aiming to predict ice particles precipitation. To analyze modelling results we apply the VAPOR three-dimensional visualization package. For the chosen domains, a diurnal synoptic situation has been simulated, including rain, sleet, ice pellets, and hail. As a result, we have obtained a large scope of data describing various atmospheric parameters: cloud cover, major wind components, basic levels of isobaric surfaces, and precipitation rate. Based on this data, we show both distinction in precipitation formation due to various heights and its differentiation of the ice particles. The relation between particle rise in the atmosphere and its size is analyzed: at 8-10 km altitude large ice particles, resulted from coagulation, dominate, while at 6-7 km altitude one can find snow and small ice particles formed by condensation growth. Also, mechanical trajectories of solid precipitation particles for various ice formation processes have been calculated.

Numerical simulations of particle orbits around 2060 Chiron

NASA Technical Reports Server (NTRS)

Stern, S. A.; Jackson, A. A.; Boice, D. C.

1994-01-01

Scattered light from orbiting or coorbiting dust is a primary signature by which Earth-based observers study the activity and atmosphere of the unusual outer solar system object 2060 Chiron. Therefore, it is important to understand the lifetime, dynamics, and loss rates of dust in its coma. We report here dynamical simulations of particles in Chiron's collisionless coma. The orbits of 17,920 dust particles were numerically integrated under the gravitational influence of Chiron, the Sun, and solar radiation pressure. These simulations show that particles ejected from Chiron are more likely to follow suborbital trajectories, or to escape altogether, than to enter quasistable orbits. Significant orbital lifetimes can only be achieved for very specific launch conditions. These results call into question models of a long-term, bound coma generated by discrete outbursts, and instead suggest that Chiron's coma state is closely coupled to the nearly instantaneous level of Chiron's surface activity.

A simple dynamic subgrid-scale model for LES of particle-laden turbulence

NASA Astrophysics Data System (ADS)

Park, George Ilhwan; Bassenne, Maxime; Urzay, Javier; Moin, Parviz

2017-04-01

In this study, a dynamic model for large-eddy simulations is proposed in order to describe the motion of small inertial particles in turbulent flows. The model is simple, involves no significant computational overhead, contains no adjustable parameters, and is flexible enough to be deployed in any type of flow solvers and grids, including unstructured setups. The approach is based on the use of elliptic differential filters to model the subgrid-scale velocity. The only model parameter, which is related to the nominal filter width, is determined dynamically by imposing consistency constraints on the estimated subgrid energetics. The performance of the model is tested in large-eddy simulations of homogeneous-isotropic turbulence laden with particles, where improved agreement with direct numerical simulation results is observed in the dispersed-phase statistics, including particle acceleration, local carrier-phase velocity, and preferential-concentration metrics.

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

PubMed

Schmidt, Irma; Minceva, Mirjana; Arlt, Wolfgang

2012-02-17

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

Py-SPHViewer: Cosmological simulations using Smoothed Particle Hydrodynamics

NASA Astrophysics Data System (ADS)

Benítez-Llambay, Alejandro

2017-12-01

Py-SPHViewer visualizes and explores N-body + Hydrodynamics simulations. The code interpolates the underlying density field (or any other property) traced by a set of particles, using the Smoothed Particle Hydrodynamics (SPH) interpolation scheme, thus producing not only beautiful but also useful scientific images. Py-SPHViewer enables the user to explore simulated volumes using different projections. Py-SPHViewer also provides a natural way to visualize (in a self-consistent fashion) gas dynamical simulations, which use the same technique to compute the interactions between particles.

Global Atmospheric Aerosol Modeling

NASA Technical Reports Server (NTRS)

Hendricks, Johannes; Aquila, Valentina; Righi, Mattia

2012-01-01

Global aerosol models are used to study the distribution and properties of atmospheric aerosol particles as well as their effects on clouds, atmospheric chemistry, radiation, and climate. The present article provides an overview of the basic concepts of global atmospheric aerosol modeling and shows some examples from a global aerosol simulation. Particular emphasis is placed on the simulation of aerosol particles and their effects within global climate models.

Influence of Dissipative Particle Dynamics parameters and wall models on planar micro-channel flows

NASA Astrophysics Data System (ADS)

Wang, Yuyi; She, Jiangwei; Zhou, Zhe-Wei; microflow Group Team

2017-11-01

Dissipative Particle Dynamics (DPD) is a very effective approach in simulating mesoscale hydrodynamics. The influence of solid boundaries and DPD parameters are typically very strong in DPD simulations. The present work studies a micro-channel Poisseuille flow. Taking the neutron scattering experiment and molecular dynamics simulation result as bench mark, the DPD results of density distribution and velocity profile are systematically studied. The influence of different levels of coarse-graining, the number densities of wall and fluid, conservative force coefficients, random and dissipative force coefficients, different wall model and reflective boundary conditions are discussed. Some mechanisms behind such influences are discussed and the artifacts in the simulation are identified with the bench mark. Chinese natural science foundation (A020405).

Simulation study of the discharge characteristics of silos with cohesive particles

NASA Astrophysics Data System (ADS)

Hund, David; Weis, Dominik; Hesse, Robert; Antonyuk, Sergiy

2017-06-01

In many industrial applications the silo for bulk materials is an important part of an overall process. Silos are used for instance to buffer intermediate products to ensure a continuous supply for the next process step. This study deals with the discharging behaviour of silos containing cohesive bulk solids with particle sizes in the range of 100-500 μm. In this contribution the TOMAS [1,2] model developed for stationary and non-stationary discharging of a convergent hopper is verified with experiments and simulations using the Discrete Element Method. Moreover the influence of the cohesion of the bulk solids on the discharge behaviour is analysed by the simulation. The simulation results showed a qualitative agreement with the analytical model of TOMAS.

Particle release and control of worker exposure during laboratory-scale synthesis, handling and simulated spills of manufactured nanomaterials in fume hoods

NASA Astrophysics Data System (ADS)

Fonseca, Ana S.; Kuijpers, Eelco; Kling, Kirsten I.; Levin, Marcus; Koivisto, Antti J.; Nielsen, Signe H.; Fransman, W.; Fedutik, Yijri; Jensen, Keld A.; Koponen, Ismo K.

2018-02-01

Fume hoods are one of the most common types of equipment applied to reduce the potential of particle exposure in laboratory environments. A number of previous studies have shown particle release during work with nanomaterials under fume hoods. Here, we assessed laboratory workers' inhalation exposure during synthesis and handling of CuO, TiO2 and ZnO in a fume hood. In addition, we tested the capacity of a fume hood to prevent particle release to laboratory air during simulated spillage of different powders (silica fume, zirconia TZ-3Y and TiO2). Airborne particle concentrations were measured in near field, far field, and in the breathing zone of the worker. Handling CuO nanoparticles increased the concentration of small particles (< 58 nm) inside the fume hood (up to 1 × 105 cm-3). Synthesis, handling and packaging of ZnO and TiO2 nanoparticles did not result in detectable particle release to the laboratory air. Simulated powder spills showed a systematic increase in the particle concentrations inside the fume hood with increasing amount of material and drop height. Despite powder spills were sometimes observed to eject into the laboratory room, the spill events were rarely associated with notable release of particles from the fume hood. Overall, this study shows that a fume hood generally offers sufficient exposure control during synthesis and handling of nanomaterials. An appropriate fume hood with adequate sash height and face velocity prevents 98.3% of particles release into the surrounding environment. Care should still be made to consider spills and high cleanliness to prevent exposure via resuspension and inadvertent exposure by secondary routes.

Proceedings of the 14th International Conference on the Numerical Simulation of Plasmas

NASA Astrophysics Data System (ADS)

Partial Contents are as follows: Numerical Simulations of the Vlasov-Maxwell Equations by Coupled Particle-Finite Element Methods on Unstructured Meshes; Electromagnetic PIC Simulations Using Finite Elements on Unstructured Grids; Modelling Travelling Wave Output Structures with the Particle-in-Cell Code CONDOR; SST--A Single-Slice Particle Simulation Code; Graphical Display and Animation of Data Produced by Electromagnetic, Particle-in-Cell Codes; A Post-Processor for the PEST Code; Gray Scale Rendering of Beam Profile Data; A 2D Electromagnetic PIC Code for Distributed Memory Parallel Computers; 3-D Electromagnetic PIC Simulation on the NRL Connection Machine; Plasma PIC Simulations on MIMD Computers; Vlasov-Maxwell Algorithm for Electromagnetic Plasma Simulation on Distributed Architectures; MHD Boundary Layer Calculation Using the Vortex Method; and Eulerian Codes for Plasma Simulations.

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

NASA Astrophysics Data System (ADS)

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.

Simulation of charge transport in ion channels and nanopores with anisotropic permittivity

PubMed Central

Mashl, R. Jay; Lee, Kyu Il; Jakobsson, Eric; Ravaioli, Umberto

2010-01-01

Ion channels are part of nature's solution for regulating biological environments. Every ion channel consists of a chain of amino acids carrying a strong and sharply varying permanent charge, folded in such a way that it creates a nanoscopic aqueous pore spanning the otherwise mostly impermeable membranes of biological cells. These naturally occurring proteins are particularly interesting to device engineers seeking to understand how such nanoscale systems realize device-like functions. Availability of high-resolution structural information from X-ray crystallography, as well as large-scale computational resources, makes it possible to conduct realistic ion channel simulations. In general, a hierarchy of simulation methodologies is needed to study different aspects of a biological system like ion channels. Biology Monte Carlo (BioMOCA), a three-dimensional coarse-grained particle ion channel simulator, offers a powerful and general approach to study ion channel permeation. BioMOCA is based on the Boltzmann Transport Monte Carlo (BTMC) and Particle-Particle-Particle-Mesh (P3M) methodologies developed at the University of Illinois at Urbana-Champaign. In this paper we briefly discuss the various approaches to simulating ion flow in channel systems that are currently being pursued by the biophysics and engineering communities, and present the effect of having anisotropic dielectric constants on ion flow through a number of nanopores with different effective diameters. PMID:20445807

Understanding bulk behavior of particulate materials from particle scale simulations

NASA Astrophysics Data System (ADS)

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 least, numerical simulations, along with theoretical analysis, are performed to investigate the interparticle force of dry coated particles. A model is derived and can be used to predict the probabilities of hose-host (HH), host-guest (HG), and guest-guest (GG) contacts. The results indicate that there are three different regions dominated by HH, HG, and GG contacts, respectively. Moreover, the critical SAC for the transition of HG to GG contacts is lower than previously estimated value. In summary, particle packing, particle dynamics associated with various particle processing devices, and interparticle force of dry coated particles are investigated in this thesis. The results show that particle scale information such as coordination number, collision dynamics, and contact force between particles from simulation results can help better understand bulk properties of assembly of individual particles.

Convolutional neural networks applied to neutrino events in a liquid argon time projection chamber

DOE PAGES

Acciarri, R.; Adams, C.; An, R.; ...

2017-03-14

Here, we present several studies of convolutional neural networks applied to data coming from the MicroBooNE detector, a liquid argon time projection chamber (LArTPC). The algorithms studied include the classification of single particle images, the localization of single particle and neutrino interactions in an image, and the detection of a simulated neutrino event overlaid with cosmic ray backgrounds taken from real detector data. These studies demonstrate the potential of convolutional neural networks for particle identification or event detection on simulated neutrino interactions. Lastly, we also address technical issues that arise when applying this technique to data from a large LArTPCmore » at or near ground level.« less

Tracking Stripped Proton Particles in SNS Ring Injection Momentum Dump Line

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Jian-Guang

3D computer simulations are performed to study magnetic field distributions and particle trajectories along the SNS ring injection momentum dump line. Optical properties and transfer maps along the dump line are calculated. The stripped proton particle distributions on the dump window are analyzed. The study has provided useful information for the redesign of the SNS ring injection beam dump.

Kinetic Simulations of Plasma Energization and Particle Acceleration in Interacting Magnetic Flux Ropes

NASA Astrophysics Data System (ADS)

Du, S.; Guo, F.; Zank, G. P.; Li, X.; Stanier, A.

2017-12-01

The interaction between magnetic flux ropes has been suggested as a process that leads to efficient plasma energization and particle acceleration (e.g., Drake et al. 2013; Zank et al. 2014). However, the underlying plasma dynamics and acceleration mechanisms are subject to examination of numerical simulations. As a first step of this effort, we carry out 2D fully kinetic simulations using the VPIC code to study the plasma energization and particle acceleration during coalescence of two magnetic flux ropes. Our analysis shows that the reconnection electric field and compression effect are important in plasma energization. The results may help understand the energization process associated with magnetic flux ropes frequently observed in the solar wind near the heliospheric current sheet.

Track reconstruction and particle identification developments for a study of event-by-event fluctuations in heavy ion collisions at NICA

NASA Astrophysics Data System (ADS)

Mudrokh, A. A.; Zinchenko, A. I.

2017-01-01

A Monte Carlo simulation of heavy ion collisions (Au+Au) has been performed at MPD (Multi Purpose Detector) at NICA (Dubna) for a study of the possible critical point in the phase diagram of the hot nuclear matter. The simulation took into account real detector effects with as many details as possible to properly describe the apparatus response. Particle identification (PID) has been tuned to account for modifications in track reconstruction. Some results on hadron identification in the TPC and TOF (Time Of Flight) detectors with realistically simulated response have been also obtained.

Determination of the spectral behaviour of atmospheric soot using different particle models

NASA Astrophysics Data System (ADS)

Skorupski, Krzysztof

2017-08-01

In the atmosphere, black carbon aggregates interact with both organic and inorganic matter. In many studies they are modeled using different, less complex, geometries. However, some common simplification might lead to many inaccuracies in the following light scattering simulations. The goal of this study was to compare the spectral behavior of different, commonly used soot particle models. For light scattering simulations, in the visible spectrum, the ADDA algorithm was used. The results prove that the relative extinction error δCext, in some cases, can be unexpectedly large. Therefore, before starting excessive simulations, it is important to know what error might occur.

A Modelling Approach on Fine Particle Spatial Distribution for Street Canyons in Asian Residential Community

NASA Astrophysics Data System (ADS)

Ling, Hong; Lung, Shih-Chun Candice; Uhrner, Ulrich

2016-04-01

Rapidly increasing urban pollution poses severe health risks.Especially fine particles pollution is considered to be closely related to respiratory and cardiovascular disease. In this work, ambient fine particles are studied in street canyons of a typical Asian residential community using a computational fluid dynamics (CFD) dispersion modelling approach. The community is characterised by an artery road with a busy traffic flow of about 4000 light vehicles (mainly cars and motorcycles) per hour at rush hours, three streets with hundreds light vehicles per hour at rush hours and several small lanes with less traffic. The objective is to study the spatial distribution of the ambient fine particle concentrations within micro-environments, in order to assess fine particle exposure of the people living in the community. The GRAL modelling system is used to simulate and assess the emission and dispersion of the traffic-related fine particles within the community. Traffic emission factors and traffic situation is assigned using both field observation and local emissions inventory data. High resolution digital elevation data (DEM) and building height data are used to resolve the topographical features. Air quality monitoring and mobile monitoring within the community is used to validate the simulation results. By using this modelling approach, the dispersion of fine particles in street canyons is simulated; the impact of wind condition and street orientation are investigated; the contributions of car and motorcycle emissions are quantified respectively; the residents' exposure level of fine particles is assessed. The study is funded by "Taiwan Megacity Environmental Research (II)-chemistry and environmental impacts of boundary layer aerosols (Year 2-3) (103-2111-M-001-001-); Spatial variability and organic markers of aerosols (Year 3)(104-2111-M-001 -005 -)"

Study of talcum charging status in parallel plate electrostatic separator based on particle trajectory analysis

NASA Astrophysics Data System (ADS)

Yunxiao, CAO; Zhiqiang, WANG; Jinjun, WANG; Guofeng, LI

2018-05-01

Electrostatic separation has been extensively used in mineral processing, and has the potential to separate gangue minerals from raw talcum ore. As for electrostatic separation, the particle charging status is one of important influence factors. To describe the talcum particle charging status in a parallel plate electrostatic separator accurately, this paper proposes a modern images processing method. Based on the actual trajectories obtained from sequence images of particle movement and the analysis of physical forces applied on a charged particle, a numerical model is built, which could calculate the charge-to-mass ratios represented as the charging status of particle and simulate the particle trajectories. The simulated trajectories agree well with the experimental results obtained by images processing. In addition, chemical composition analysis is employed to reveal the relationship between ferrum gangue mineral content and charge-to-mass ratios. Research results show that the proposed method is effective for describing the particle charging status in electrostatic separation.

Systematic dimensionality reduction for continuous-time quantum walks of interacting fermions

NASA Astrophysics Data System (ADS)

Izaac, J. A.; Wang, J. B.

2017-09-01

To extend the continuous-time quantum walk (CTQW) to simulate P distinguishable particles on a graph G composed of N vertices, the Hamiltonian of the system is expanded to act on an NP-dimensional Hilbert space, in effect, simulating the multiparticle CTQW on graph G via a single-particle CTQW propagating on the Cartesian graph product G□P. The properties of the Cartesian graph product have been well studied, and classical simulation of multiparticle CTQWs are common in the literature. However, the above approach is generally applied as is when simulating indistinguishable particles, with the particle statistics then applied to the propagated NP state vector to determine walker probabilities. We address the following question: How can we modify the underlying graph structure G□P in order to simulate multiple interacting fermionic CTQWs with a reduction in the size of the state space? In this paper, we present an algorithm for systematically removing "redundant" and forbidden quantum states from consideration, which provides a significant reduction in the effective dimension of the Hilbert space of the fermionic CTQW. As a result, as the number of interacting fermions in the system increases, the classical computational resources required no longer increases exponentially for fixed N .

Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory.

PubMed

Qi, Shuanhu; Schmid, Friederike

2017-11-08

We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense such that particles can switch their level of resolution on the fly. The switching of resolution is controlled by a tuning function which can be chosen at will according to the geometry of the system. As an application, the hybrid scheme is used to study the kinetics of interfacial broadening of a polymer blend, and is validated by comparing the results to the predictions from pure Brownian dynamics and pure local dynamics calculations.

Numerical simulation of hemorrhage in human injury

NASA Astrophysics Data System (ADS)

Chong, Kwitae; Jiang, Chenfanfu; Santhanam, Anand; Benharash, Peyman; Teran, Joseph; Eldredge, Jeff

2015-11-01

Smoothed Particle Hydrodynamics (SPH) is adapted to simulate hemorrhage in the injured human body. As a Lagrangian fluid simulation, SPH uses fluid particles as computational elements and thus mass conservation is trivially satisfied. In order to ensure anatomical fidelity, a three-dimensional reconstruction of a portion of the human body -here, demonstrated on the lower leg- is sampled as skin, bone and internal tissue particles from the CT scan image of an actual patient. The injured geometry is then generated by simulation of ballistic projectiles passing through the anatomical model with the Material Point Method (MPM) and injured vessel segments are identified. From each such injured segment, SPH is used to simulate bleeding, with inflow boundary condition obtained from a coupled 1-d vascular tree model. Blood particles interact with impermeable bone and skin particles through the Navier-Stokes equations and with permeable internal tissue particles through the Brinkman equations. The SPH results are rendered in post-processing for improved visual fidelity. The overall simulation strategy is demonstrated on several injury scenarios in the lower leg.

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

NASA Astrophysics Data System (ADS)

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.

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

NASA Astrophysics Data System (ADS)

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.

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

NASA Astrophysics Data System (ADS)

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.

Mean-field approaches to the totally asymmetric exclusion process with quenched disorder and large particles

NASA Astrophysics Data System (ADS)

Shaw, Leah B.; Sethna, James P.; Lee, Kelvin H.

2004-08-01

The process of protein synthesis in biological systems resembles a one-dimensional driven lattice gas in which the particles (ribosomes) have spatial extent, covering more than one lattice site. Realistic, nonuniform gene sequences lead to quenched disorder in the particle hopping rates. We study the totally asymmetric exclusion process with large particles and quenched disorder via several mean-field approaches and compare the mean-field results with Monte Carlo simulations. Mean-field equations obtained from the literature are found to be reasonably effective in describing this system. A numerical technique is developed for computing the particle current rapidly. The mean-field approach is extended to include two-point correlations between adjacent sites. The two-point results are found to match Monte Carlo simulations more closely.

Applicability of effective pair potentials for active Brownian particles.

PubMed

Rein, Markus; Speck, Thomas

2016-09-01

We have performed a case study investigating a recently proposed scheme to obtain an effective pair potential for active Brownian particles (Farage et al., Phys. Rev. E 91, 042310 (2015)). Applying this scheme to the Lennard-Jones potential, numerical simulations of active Brownian particles are compared to simulations of passive Brownian particles interacting by the effective pair potential. Analyzing the static pair correlations, our results indicate a limited range of activity parameters (speed and orientational correlation time) for which we obtain quantitative, or even qualitative, agreement. Moreover, we find a qualitatively different behavior for the virial pressure even for small propulsion speeds. Combining these findings we conclude that beyond linear response active particles exhibit genuine non-equilibrium properties that cannot be captured by effective pair interaction alone.

Molecular dynamics simulation of the coalescence and melting process of Au and Cu nano-clusters

NASA Astrophysics Data System (ADS)

Chen, Gang; Wang, Chuan Jie; Zhang, Peng

2018-03-01

Molecular dynamic (MD) method is used to study the coalescence and fusing process of Au and Cu nanoclusters. The results show that shear deformation, surface and interface diffusion play important role in different stages of all simulation procedure. In most cases, shear deformation produces the twin boundary or/and stacking fault in particles by particle rotation and slide. The angle between the {111} of Au and Cu particles decrease with increasing temperature, which promotes the formation of the stable interface. Furthermore, the coalescence point and melting temperature increase as cluster diameter increases. For the other cases, there are no particle rotation and slide phenomenon in the elevating temperature process because the stable interface can be formed by forming twin boundaries once two particles contact.

Numerical Investigation of Force-Free Magnetophoresis of Nonspherical Microparticles

NASA Astrophysics Data System (ADS)

Zhang, Jie; Wang, Cheng

2017-11-01

Our group recently demonstrated novel force-free magnetophoresis to separate nonspherical particles by shape. In this approach, a uniform magnetic field is used to generate a magnetic torque, which breaks the rotational symmetry of the particles and leads to shape-dependent lateral migration of the particles. We use direct numerical simulations to gain a better understanding of this magnetophoresis mechanism by focusing on ellipsoidal microparticles - a representative type of nonspherical particles encountered in biomedical engineering. We study key effects that influence the rotational and translational behaviors, including particle-wall separation distance, direction and strength of the magnetic field, particle aspect ratio and size. The numerical results show that the lateral migration is negligible in the absence of the magnetic field. When the magnetic field is applied, the particles migrate laterally. The migration direction depends on the direction of external magnetic fields, which controls the symmetry property of the particle rotation. These findings agree well with experiments. Our numerical simulations yield a comprehensive understanding of particle migration mechanism, and provide useful guidelines on design of separating devices for non-spherical micro-particles.

Critical Deposition Condition of CoNiCrAlY Cold Spray Based on Particle Deformation Behavior

NASA Astrophysics Data System (ADS)

Ichikawa, Yuji; Ogawa, Kazuhiro

2017-02-01

Previous research has demonstrated deposition of MCrAlY coating via the cold spray process; however, the deposition mechanism of cold spraying has not been clearly explained—only empirically described by impact velocity. The purpose of this study was to elucidate the critical deposit condition. Microscale experimental measurements of individual particle deposit dimensions were incorporated with numerical simulation to investigate particle deformation behavior. Dimensional parameters were determined from scanning electron microscopy analysis of focused ion beam-fabricated cross sections of deposited particles to describe the deposition threshold. From Johnson-Cook finite element method simulation results, there is a direct correlation between the dimensional parameters and the impact velocity. Therefore, the critical velocity can describe the deposition threshold. Moreover, the maximum equivalent plastic strain is also strongly dependent on the impact velocity. Thus, the threshold condition required for particle deposition can instead be represented by the equivalent plastic strain of the particle and substrate. For particle-substrate combinations of similar materials, the substrate is more difficult to deform. Thus, this study establishes that the dominant factor of particle deposition in the cold spray process is the maximum equivalent plastic strain of the substrate, which occurs during impact and deformation.

Self-Assembly of Molecular Threads into Reversible Gels

NASA Astrophysics Data System (ADS)

Sayar, Mehmet; Stupp, Samuel I.

2001-03-01

Reversible gels formed by low concentrations of molecular gelators that self-assemble into fibers with molecular width and extremely long length have been studied via Monte Carlo simulations. The gelators of interest have two kinds of interactions, one governs self-assembly into fibers and the other provides inter-fiber connectivity to drive the formation of a network. The off-lattice Monte Carlo simulation presented here is based on a point particle representation of gelators. In this model each particle can form only two strong bonds, that enable linear fiber formation, but a variable number of weak bonds which provide inter-fiber connectivity. The gel formation has been studied as a function of concentration of monomers, the strength of interactions, number of bonding sites per particle for weak interactions, and the stiffness of the fibers. The simulation results are compared with two experimental systems synthesized in our group in order to understand gelation mechanisms.

A Novel Approach to Visualizing Dark Matter Simulations.

PubMed

Kaehler, R; Hahn, O; Abel, T

2012-12-01

In the last decades cosmological N-body dark matter simulations have enabled ab initio studies of the formation of structure in the Universe. Gravity amplified small density fluctuations generated shortly after the Big Bang, leading to the formation of galaxies in the cosmic web. These calculations have led to a growing demand for methods to analyze time-dependent particle based simulations. Rendering methods for such N-body simulation data usually employ some kind of splatting approach via point based rendering primitives and approximate the spatial distributions of physical quantities using kernel interpolation techniques, common in SPH (Smoothed Particle Hydrodynamics)-codes. This paper proposes three GPU-assisted rendering approaches, based on a new, more accurate method to compute the physical densities of dark matter simulation data. It uses full phase-space information to generate a tetrahedral tessellation of the computational domain, with mesh vertices defined by the simulation's dark matter particle positions. Over time the mesh is deformed by gravitational forces, causing the tetrahedral cells to warp and overlap. The new methods are well suited to visualize the cosmic web. In particular they preserve caustics, regions of high density that emerge, when several streams of dark matter particles share the same location in space, indicating the formation of structures like sheets, filaments and halos. We demonstrate the superior image quality of the new approaches in a comparison with three standard rendering techniques for N-body simulation data.

A versatile model for soft patchy particles with various patch arrangements.

PubMed

Li, Zhan-Wei; Zhu, You-Liang; Lu, Zhong-Yuan; Sun, Zhao-Yan

2016-01-21

We propose a simple and general mesoscale soft patchy particle model, which can felicitously describe the deformable and surface-anisotropic characteristics of soft patchy particles. This model can be used in dynamics simulations to investigate the aggregation behavior and mechanism of various types of soft patchy particles with tunable number, size, direction, and geometrical arrangement of the patches. To improve the computational efficiency of this mesoscale model in dynamics simulations, we give the simulation algorithm that fits the compute unified device architecture (CUDA) framework of NVIDIA graphics processing units (GPUs). The validation of the model and the performance of the simulations using GPUs are demonstrated by simulating several benchmark systems of soft patchy particles with 1 to 4 patches in a regular geometrical arrangement. Because of its simplicity and computational efficiency, the soft patchy particle model will provide a powerful tool to investigate the aggregation behavior of soft patchy particles, such as patchy micelles, patchy microgels, and patchy dendrimers, over larger spatial and temporal scales.

Tristan code and its application

NASA Astrophysics Data System (ADS)

Nishikawa, K.-I.

Since TRISTAN: The 3-D Electromagnetic Particle Code was introduced in 1990, it has been used for many applications including the simulations of global solar windmagnetosphere interaction. The most essential ingridients of this code have been published in the ISSS-4 book. In this abstract we describe some of issues and an application of this code for the study of global solar wind-magnetosphere interaction including a substorm study. The basic code (tristan.f) for the global simulation and a local simulation of reconnection with a Harris model (issrec2.f) are available at http:/www.physics.rutger.edu/˜kenichi. For beginners the code (isssrc2.f) with simpler boundary conditions is suitable to start to run simulations. The future of global particle simulations for a global geospace general circulation (GGCM) model with predictive capability (for Space Weather Program) is discussed.

Computational study of nonlinear plasma waves. [plasma simulation model applied to electrostatic waves in collisionless plasma

NASA Technical Reports Server (NTRS)

Matsuda, Y.

1974-01-01

A low-noise plasma simulation model is developed and applied to a series of linear and nonlinear problems associated with electrostatic wave propagation in a one-dimensional, collisionless, Maxwellian plasma, in the absence of magnetic field. It is demonstrated that use of the hybrid simulation model allows economical studies to be carried out in both the linear and nonlinear regimes with better quantitative results, for comparable computing time, than can be obtained by conventional particle simulation models, or direct solution of the Vlasov equation. The characteristics of the hybrid simulation model itself are first investigated, and it is shown to be capable of verifying the theoretical linear dispersion relation at wave energy levels as low as .000001 of the plasma thermal energy. Having established the validity of the hybrid simulation model, it is then used to study the nonlinear dynamics of monochromatic wave, sideband instability due to trapped particles, and satellite growth.

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

NASA Astrophysics Data System (ADS)

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.

Trajectory Studies of Large HNO3-Containing PSC Particles in the Arctic: Evidence for the Role of NAT

NASA Technical Reports Server (NTRS)

McKinney, K. A.; Wennberg, P. O.; Dhaniyala, S.; Fahey, D. W.; Northway, M. J.; Kuenzi, K. F.; Kleinboehl, A.; Sinnhuber, M.; Kuellmann, H.; Bremer, H.;

Data parallel sorting for particle simulation

NASA Technical Reports Server (NTRS)

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.

Transient Macroscopic Chemistry in the DSMC Method

NASA Astrophysics Data System (ADS)

Goldsworthy, M. J.; Macrossan, M. N.; Abdel-Jawad, M.

2008-12-01

In the Direct Simulation Monte Carlo method, a combination of statistical and deterministic procedures applied to a finite number of `simulator' particles are used to model rarefied gas-kinetic processes. Traditionally, chemical reactions are modelled using information from specific colliding particle pairs. In the Macroscopic Chemistry Method (MCM), the reactions are decoupled from the specific particle pairs selected for collisions. Information from all of the particles within a cell is used to determine a reaction rate coefficient for that cell. MCM has previously been applied to steady flow DSMC simulations. Here we show how MCM can be used to model chemical kinetics in DSMC simulations of unsteady flow. Results are compared with a collision-based chemistry procedure for two binary reactions in a 1-D unsteady shock-expansion tube simulation and during the unsteady development of 2-D flow through a cavity. For the shock tube simulation, close agreement is demonstrated between the two methods for instantaneous, ensemble-averaged profiles of temperature and species mole fractions. For the cavity flow, a high degree of thermal non-equilibrium is present and non-equilibrium reaction rate correction factors are employed in MCM. Very close agreement is demonstrated for ensemble averaged mole fraction contours predicted by the particle and macroscopic methods at three different flow-times. A comparison of the accumulated number of net reactions per cell shows that both methods compute identical numbers of reaction events. For the 2-D flow, MCM required similar CPU and memory resources to the particle chemistry method. The Macroscopic Chemistry Method is applicable to any general DSMC code using any viscosity or non-reacting collision models and any non-reacting energy exchange models. MCM can be used to implement any reaction rate formulations, whether these be from experimental or theoretical studies.

Effects of Hot Streak and Phantom Cooling on Heat Transfer in a Cooled Turbine Stage Including Particulate Deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bons, Jeffrey; Ameri, Ali

2016-01-08

The objective of this research effort was to develop a validated computational modeling capability for the characterization of the effects of hot streaks and particulate deposition on the heat load of modern gas turbines. This was accomplished with a multi-faceted approach including analytical, experimental, and computational components. A 1-year no cost extension request was approved for this effort, so the total duration was 4 years. The research effort succeeded in its ultimate objective by leveraging extensive experimental deposition studies complemented by computational modeling. Experiments were conducted with hot streaks, vane cooling, and combinations of hot streaks with vane cooling. Thesemore » studies contributed to a significant body of corporate knowledge of deposition, in combination with particle rebound and deposition studies funded by other agencies, to provide suitable conditions for the development of a new model. The model includes the following physical phenomena: elastic deformation, plastic deformation, adhesion, and shear removal. It also incorporates material property sensitivity to temperature and tangential-normal velocity rebound cross-dependencies observed in experiments. The model is well-suited for incorporation in CFD simulations of complex gas turbine flows due to its algebraic (explicit) formulation. This report contains model predictions compared to coefficient of restitution data available in the open literature as well as deposition results from two different high temperature turbine deposition facilities. While the model comparisons with experiments are in many cases promising, several key aspects of particle deposition remain elusive. The simple phenomenological nature of the model allows for parametric dependencies to be evaluated in a straightforward manner. This effort also included the first-ever full turbine stage deposition model published in the open literature. The simulations included hot streaks and simulated vane cooling. The new deposition model was implemented into the CFD model as a wall boundary condition, with various particle sizes investigated in the simulation. Simulations utilizing a steady mixing plane formulation and an unsteady sliding mesh were conducted and the flow solution of each was validated against experimental data. Results from each of these simulations, including impact and capture distributions and efficiencies, were compared and potential reasons for differences discussed in detail. The inclusion of a large range of particle sizes allowed investigation of trends with particle size, such as increased radial migration and reduced sticking efficiency at the larger particle sizes. The unsteady simulation predicted lower sticking efficiencies on the rotor blades than the mixing plane simulation for the majority of particle sizes. This is postulated to be due to the preservation of the hot streak and cool vane wake through the vane-rotor interface (which are smeared out circumferentially in the mixing-plane simulation). The results reported here represent the successful implementation of a novel deposition model into validated vane-rotor flow solutions that include a non-uniform inlet temperature profile and simulated vane cooling.« less

On Characterizing Particle Shape

NASA Technical Reports Server (NTRS)

Ennis, Bryan J.; Rickman, Douglas; Rollins, A. Brent; Ennis, Brandon

2014-01-01

It is well known that particle shape affects flow characteristics of granular materials, as well as a variety of other solids processing issues such as compaction, rheology, filtration and other two-phase flow problems. The impact of shape crosses many diverse and commercially important applications, including pharmaceuticals, civil engineering, metallurgy, health, and food processing. Two applications studied here include the dry solids flow of lunar simulants (e.g. JSC-1, NU-LHT-2M, OB-1), and the flow properties of wet concrete, including final compressive strength. A multi-dimensional generalized, engineering method to quantitatively characterize particle shapes has been developed, applicable to both single particle orientation and multi-particle assemblies. The two-dimension, three dimension inversion problem is also treated, and the application of these methods to DEM model particles will be discussed. In the case of lunar simulants, flow properties of six lunar simulants have been measured, and the impact of particle shape on flowability - as characterized by the shape method developed here -- is discussed, especially in the context of three simulants of similar size range. In the context of concrete processing, concrete construction is a major contributor to greenhouse gas production, of which the major contributor is cement binding loading. Any optimization in concrete rheology and packing that can reduce cement loading and improve strength loading can also reduce currently required construction safety factors. The characterization approach here is also demonstrated for the impact of rock aggregate shape on concrete slump rheology and dry compressive strength.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sierakowski, Adam J., E-mail: sierakowski@jhu.edu; Prosperetti, Andrea; Faculty of Science and Technology and J.M. Burgers Centre for Fluid Dynamics, University of Twente, P.O. Box 217, 7500 AE Enschede

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 illustrativemore » 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.« less

The scaling of relativistic double-year widths - Poisson-Vlasov solutions and particle-in-cell simulations

NASA Technical Reports Server (NTRS)

Sulkanen, Martin E.; Borovsky, Joseph E.

1992-01-01

The study of relativistic plasma double layers is described through the solution of the one-dimensional, unmagnetized, steady-state Poisson-Vlasov equations and by means of one-dimensional, unmagnetized, particle-in-cell simulations. The thickness vs potential-drop scaling law is extended to relativistic potential drops and relativistic plasma temperatures. The transition in the scaling law for 'strong' double layers suggested by analytical two-beam models by Carlqvist (1982) is confirmed, and causality problems of standard double-layer simulation techniques applied to relativistic plasma systems are discussed.

Dilute suspensions in annular shear flow under gravity: simulation and experiment

NASA Astrophysics Data System (ADS)

Schröer, Kevin; Kurzeja, Patrick; Schulz, Stephan; Brockmann, Philipp; Hussong, Jeanette; Janas, Peter; Wlokas, Irenaeus; Kempf, Andreas; Wolf, Dietrich E.

2017-06-01

A dilute suspension in annular shear flow under gravity was simulated using multi-particle collision dynamics (MPC) and compared to experimental data. The focus of the analysis is the local particle velocity and density distribution under the influence of the rotational and gravitational forces. The results are further supported by a deterministic approximation of a single-particle trajectory and OpenFOAM CFD estimations of the overcritical frequency range. Good qualitative agreement is observed for single-particle trajectories between the statistical mean of MPC simulations and the deterministic approximation. Wall contact and detachment however occur earlier in the MPC simulation, which can be explained by the inherent thermal noise of the method. The multi-particle system is investigated at the point of highest particle accumulation that is found at 2/3 of the particle revolution, starting from the top of the annular gap. The combination of shear flow and a slowly rotating volumetric force leads to strong local accumulation in this section that increases the particle volume fraction from overall 0.7% to 4.7% at the outer boundary. MPC simulations and experimental observations agree well in terms of particle distribution and a close to linear velocity profile in radial direction.

Stochastic Simulation of Lagrangian Particle Transport in Turbulent Flows

NASA Astrophysics Data System (ADS)

Sun, Guangyuan

This dissertation presents the development and validation of the One Dimensional Turbulence (ODT) multiphase model in the Lagrangian reference frame. ODT is a stochastic model that captures the full range of length and time scales and provides statistical information on fine-scale turbulent-particle mixing and transport at low computational cost. The flow evolution is governed by a deterministic solution of the viscous processes and a stochastic representation of advection through stochastic domain mapping processes. The three algorithms for Lagrangian particle transport are presented within the context of the ODT approach. The Type-I and -C models consider the particle-eddy interaction as instantaneous and continuous change of the particle position and velocity, respectively. The Type-IC model combines the features of the Type-I and -C models. The models are applied to the multi-phase flows in the homogeneous decaying turbulence and turbulent round jet. Particle dispersion, dispersion coefficients, and velocity statistics are predicted and compared with experimental data. The models accurately reproduces the experimental data sets and capture particle inertial effects and trajectory crossing effect. A new adjustable particle parameter is introduced into the ODT model, and sensitivity analysis is performed to facilitate parameter estimation and selection. A novel algorithm of the two-way momentum coupling between the particle and carrier phases is developed in the ODT multiphase model. Momentum exchange between the phases is accounted for through particle source terms in the viscous diffusion. The source term is implemented in eddy events through a new kernel transformation and an iterative procedure is required for eddy selection. This model is applied to a particle-laden turbulent jet flow, and simulation results are compared with experimental measurements. The effect of particle addition on the velocities of the gas phase is investigated. The development of particle velocity and particle number distribution are illustrated. The simulation results indicate that the model qualitatively captures the turbulent modulation with the presence of difference particle classes with different solid loadings. The model is then extended to simulate temperature evolution of the particles in a nonisothermal hot jet, in which heat transfer between the particles and gas is considered. The flow is bounded by a wall on the one side of the domain. The simulations are performed over a range of particle inertia and thermal relaxation time scales and different initial particle locations. The present study investigates the post-blast-phase mixing between the particles, the environment that is intended to heat them up, and the ambient environment that dilutes the jet flow. The results indicate that the model can qualitatively predict the important particle statistics in jet flame.

Fully Resolved Simulations of Particle-Bed-Turbulence Interactions in Oscillatory Flows

NASA Astrophysics Data System (ADS)

Apte, S.; Ghodke, C.

2017-12-01

Particle-resolved direct numerical simulations (DNS) are performed to investigate the behavior of an oscillatory flow field over a bed of closely packed fixed spherical particles for a range of Reynolds numbers in transitional and rough turbulent flow regime. Presence of roughness leads to a substantial modification of the underlying boundary layer mechanism resulting in increased bed shear stress, reduction in the near-bed anisotropy, modification of the near-bed sweep and ejection motions along with marked changes in turbulent energy transport mechanisms. Characterization of such resulting flow field is performed by studying statistical descriptions of the near-bed turbulence for different roughness parameters. A double-averaging technique is employed to reveal spatial inhomogeneities at the roughness scale that provide alternate paths of energy transport in the turbulent kinetic energy (TKE) budget. Spatio-temporal characteristics of unsteady particle forces by studying their spatial distribution, temporal auto-correlations, frequency spectra, cross-correlations with near-bed turbulent flow variables and intermittency intermittency in the forces using the concept of impulse are investigated in detail. These first principle simulations provide substantial insights into the modeling of incipient motion of sediments.

Shear test on viscoelastic granular material using Contact Dynamics simulations

NASA Astrophysics Data System (ADS)

Quezada, Juan Carlos; Sagnol, Loba; Chazallon, Cyrille

2017-06-01

By means of 3D contact dynamic simulations, the behavior of a viscoelastic granular material under shear loading is investigated. A viscoelastic fluid phase surrounding the solid particles is simulated by a contact model acting between them. This contact law was implemented in the LMGC90 software, based on the Burgers model. This model is able to simulate also the effect of creep relaxation. To validate the proposed contact model, several direct shear tests were performed, experimentally and numerically using the Leutner device. The numerical samples were created using spheres with two particle size distribution, each one identified for two layers from a road structure. Our results show a reasonable agreement between experimental and numerical data regarding the strain-stress evolution curves and the stress levels measured at failure. The proposed model can be used to simulate the mechanical behavior of multi-layer road structure and to study the influence of traffic on road deformation, cracking and particles pull-out induced by traffic loading.

Phase behavior of colloidal dimers and hydrodynamic instabilities in binary mixtures

NASA Astrophysics Data System (ADS)

Milinkovic, K.

2013-05-01

We use computer simulations to study colloidal suspensions comprised of either bidisperse spherical particles or monodisperse dimer particles. The two main simulation techniques employed are a hybrid between molecular dynamics and stochastic rotation dynamics (MD-SRD), and a Monte Carlo (MC) algorithm. MD-SRD allows us to take Brownian motion and hydrodynamic interactions into account, while we use MC simulations to study equilibrium phase behavior. The first part of this thesis is dedicated to studying the Rayleigh-Taylor-like hydrodynamic instabilities which form in binary colloidal mixtures. Configurations with initially inhomogeneous distributions of colloidal species let to sediment in confinement will undergo the instability, and here we have studied the formation, evolution and the structural organization of the colloids within the instability as a function of the properties of the binary mixture. We found that the distribution of the colloids within the instability does not depend significantly on the composition of the mixtures, but does depend greatly on the relative magnitudes of the particle Peclet numbers. To follow the time evolution of the instability formation we calculated the spatial colloid velocity correlation functions, observing alternating regions in which the particle sedimentation velocities are correlated and anticorrelated. These observations are consistent with the network-like structures which are characteristic for Rayleigh-Taylor instabilities. We also calculated the growth rates of the unstable modes both from our simulation data and theoretically, finding good agreement between the obtained results. The second part of this thesis focuses on the phase behavior of monodisperse dimer systems. We first studied the phase behavior of hard snowman-shaped particles which consist of tangential hard spheres with different diameters. We used Monte Carlo simulations and free energy calculations to obtain the phase diagram as a function of the sphere diameter ratio, predicting stable isotropic fluid, plastic crystal and aperiodic crystalline phases. The crystalline phases found to be stable for a given diameter ratio at high densities correspond to the close packed structures of equimolar binary hard-sphere mixtures with the same diameter ratio. However, we also predict several crystal-crystal phase transitions, such that the best packed structures are stable at higher densities, while those with a higher degree of degeneracy are stable at lower densities. To explore the effects of degeneracy entropy on the phase behavior of dimer particles, we calculated the phase diagram of hard asymmetric dumbbells. These particles consist of two spheres with fixed diameters and varying center-to-center separation. We predicted stable isotropic fluid, plastic crystal, and periodic NaCl-based and both periodic and aperiodic CrB-based crystalline phases, and found that reducing the sphere separation results in the aperiodic crystalline phases of snowman-shaped particles becoming destabilized. Finally, we have also studied the phase behavior of dumbbell particles interacting with hard-core repulsive Yukawa potentials. We found that dumbbells with sufficiently long-ranged interactions crystallize spontaneously into plastic crystals in which the particle centers of mass are located on average on a BCC crystal lattice. The auto- and spatial orientational correlation functions reveal no significant hindrance of the particle rotations even for the shortest ranged interactions studied.

Global Three-dimensional Simulation of the Solar Wind-Magnetosphere Interaction Using a Two-way Coupled Magnetohydrodynamics with Embedded Particle-in-Cell Model

NASA Astrophysics Data System (ADS)

Chen, Y.; Toth, G.; Cassak, P.; Jia, X.; Gombosi, T. I.; Slavin, J. A.; Welling, D. T.; Markidis, S.; Peng, I. B.; Jordanova, V. K.; Henderson, M. G.

2017-12-01

We perform a three-dimensional (3D) global simulation of Earth's magnetosphere with kinetic reconnection physics to study the interaction between the solar wind and Earth's magnetosphere. In this global simulation with magnetohydrodynamics with embedded particle-in-cell model (MHD-EPIC), both the dayside magnetopause reconnection region and the magnetotail reconnection region are covered with a kinetic particle-in-cell code iPIC3D, which is two-way coupled with the global MHD model BATS-R-US. We will describe the dayside reconnection related phenomena, such as the lower hybrid drift instability (LHDI) and the evolution of the flux transfer events (FTEs) along the magnetopause, and compare the simulation results with observations. We will also discuss the response of the magnetotail to the southward IMF. The onset of the tail reconnection and the properties of the magnetotail flux ropes will be discussed.

INITIAL ANALYSIS OF TRANSIENT POWER TIME LAG DUE TO HETEROGENEITY WITHIN THE TREAT FUEL MATRIX.

DOE Office of Scientific and Technical Information (OSTI.GOV)

D.M. Wachs; A.X. Zabriskie, W.R. Marcum

2014-06-01

The topic Nuclear Safety encompasses a broad spectrum of focal areas within the nuclear industry; one specific aspect centers on the performance and integrity of nuclear fuel during a reactivity insertion accident (RIA). This specific accident has proven to be fundamentally difficult to theoretically characterize due to the numerous empirically driven characteristics that quantify the fuel and reactor performance. The Transient Reactor Test (TREAT) facility was designed and operated to better understand fuel behavior under extreme (i.e. accident) conditions; it was shutdown in 1994. Recently, efforts have been underway to commission the TREAT facility to continue testing of advanced accidentmore » tolerant fuels (i.e. recently developed fuel concepts). To aid in the restart effort, new simulation tools are being used to investigate the behavior of nuclear fuels during facility’s transient events. This study focuses specifically on the characterizing modeled effects of fuel particles within the fuel matrix of the TREAT. The objective of this study was to (1) identify the impact of modeled heterogeneity within the fuel matrix during a transient event, and (2) demonstrate acceptable modeling processes for the purpose of TREAT safety analyses, specific to fuel matrix and particle size. Hypothetically, a fuel that is dominantly heterogeneous will demonstrate a clearly different temporal heating response to that of a modeled homogeneous fuel. This time difference is a result of the uniqueness of the thermal diffusivity within the fuel particle and fuel matrix. Using MOOSE/BISON to simulate the temperature time-lag effect of fuel particle diameter during a transient event, a comparison of the average graphite moderator temperature surrounding a spherical particle of fuel was made for both types of fuel simulations. This comparison showed that at a given time and with a specific fuel particle diameter, the fuel particle (heterogeneous) simulation and the homogeneous simulation were related by a multiplier relative to the average moderator temperature. As time increases the multiplier is comparable to the factor found in a previous analytical study from literature. The implementation of this multiplier and the method of analysis may be employed to remove assumptions and increase fidelity for future research on the effect of fuel particles during transient events.« less

Assessment of sub-grid scale dispersion closure with regularized deconvolution method in a particle-laden turbulent jet

NASA Astrophysics Data System (ADS)

Wang, Qing; Zhao, Xinyu; Ihme, Matthias

2017-11-01

Particle-laden turbulent flows are important in numerous industrial applications, such as spray combustion engines, solar energy collectors etc. It is of interests to study this type of flows numerically, especially using large-eddy simulations (LES). However, capturing the turbulence-particle interaction in LES remains challenging due to the insufficient representation of the effect of sub-grid scale (SGS) dispersion. In the present work, a closure technique for the SGS dispersion using regularized deconvolution method (RDM) is assessed. RDM was proposed as the closure for the SGS dispersion in a counterflow spray that is studied numerically using finite difference method on a structured mesh. A presumed form of LES filter is used in the simulations. In the present study, this technique has been extended to finite volume method with an unstructured mesh, where no presumption on the filter form is required. The method is applied to a series of particle-laden turbulent jets. Parametric analyses of the model performance are conducted for flows with different Stokes numbers and Reynolds numbers. The results from LES will be compared against experiments and direct numerical simulations (DNS).

Effect of physical variables on capture of magnetic nanoparticles in simulated blood vessels

NASA Astrophysics Data System (ADS)

Zhang, Minghui; Brazel, Christopher

2011-11-01

This study investigated how the percent capture of magnetic nanoparticles in a simulated vessel varies with physical variables. Magnetic nanoparticles (MNPs) can used as part of therapeutic or diagnostic materials for cancer patients. By capturing these devices with a magnetic field, the particles can be concentrated in an area of diseased tissue. In this study, flow of nanoparticles in simulated blood vessels was used to determine the affect of applying an external magnetic field. This study used maghemite nanoparticles as the MNPs and either water or Fetal Bovine Serum as the carrier fluid. A UV-Vis collected capture data. The percent capture of MNPs was positively influenced by five physical variables: larger vessel diameters, lower linear flow velocity, higher magnetic field strength, better dispersion, lower MNP concentration, and lower protein content in fluid. Free MNPs were also compared to micelles, with the free particles having more successful magnetic capture. Four factors contributed to these trends: the strength of the magnetic field's influence on the MNPs, the MNPs' interactions with other particles and the fluid, the momentum of the nanoparticles, and magnetic mass to total mass ratio of the flowing particles. Funded by NSF REU Site #1062611.

Mean first passage time of active Brownian particle in one dimension

NASA Astrophysics Data System (ADS)

Scacchi, A.; Sharma, A.

2018-02-01

We investigate the mean first passage time of an active Brownian particle in one dimension using numerical simulations. The activity in one dimension is modelled as a two state model; the particle moves with a constant propulsion strength but its orientation switches from one state to other as in a random telegraphic process. We study the influence of a finite resetting rate r on the mean first passage time to a fixed target of a single free active Brownian particle and map this result using an effective diffusion process. As in the case of a passive Brownian particle, we can find an optimal resetting rate r* for an active Brownian particle for which the target is found with the minimum average time. In the case of the presence of an external potential, we find good agreement between the theory and numerical simulations using an effective potential approach.

LES of Laminar-to-Turbulent Particle-Fluid Dynamics in Human and Nonhuman Primate Airways: Applications to Aerosolized Drug Delivery Animal Testing

NASA Astrophysics Data System (ADS)

Geisler, Taylor; Padhy, Sourav; Shaqfeh, Eric; Iaccarino, Gianluca

2016-11-01

Both the human health benefit and risk from the inhalation of aerosolized medications is often predicted by extrapolating experimental data taken using nonhuman primates to human inhalation. In this study, we employ Large Eddy Simulation to simulate particle-fluid dynamics in realistic upper airway models of both humans and rhesus monkeys. We report laminar-to-turbulent flow transitions triggered by constrictions in the upper trachea and the persistence of unsteadiness into the low Reynolds number bifurcating lower airway. Micro-particle deposition fraction and locations are shown to depend significantly on particle size. In particular, particle filtration in the nasal airways is shown to approach unity for large aerosols (8 microns) or high-rate breathing. We validate the accuracy of LES mean flow predictions using MRV imaging results. Additionally, particle deposition fractions are validated against experiments in 3 model airways.

Ultrafine particles from power plants: Evaluation of WRF-Chem simulations with airborne measurements

NASA Astrophysics Data System (ADS)

Forkel, Renate; Junkermann, Wolfgang

2017-04-01

Ultrafine particles (UFP, particles with a diameter < 100 nm) are an acknowledged risk to human health and have a potential effect on climate as their presence affects the number concentration of cloud condensation nuclei. Despite of the possibly hazardous effects no regulations exist for this size class of ambient air pollution particles. While ground based continuous measurements of UFP are performed in Germany at several sites (e.g. the German Ultrafine Aerosol Network GUAN, Birmili et al. 2016, doi:10.5194/essd-8-355-2016) information about the vertical distribution of UFP within the atmospheric boundary layer is only scarce. This gap has been closed during the last years by regional-scale airborne surveys for UFP concentrations and size distributions over Germany (Junkermann et al., 2016, doi: 10.3402/tellusb.v68.29250) and Australia (Junkermann and Hacker, 2015, doi: 10.3402/tellusb.v67.25308). Power stations and refineries have been identified as a major source of UFP in Germany with observed particle concentrations > 50000 particles cm-3 downwind of these elevated point sources. Nested WRF-Chem simulations with 2 km grid width for the innermost domain are performed with UFP emission source strengths derived from the measurements in order to study the advection and vertical exchange of UFP from power plants near the Czech and Polish border and their impact on planetary boundary layer particle patterns. The simulations are evaluated against the airborne observations and the downward mixing of the UFP from the elevated sources is studied.

Study of Solid Particle Behavior in High Temperature Gas Flows

NASA Astrophysics Data System (ADS)

Majid, A.; Bauder, U.; Stindl, T.; Fertig, M.; Herdrich, G.; Röser, H.-P.

2009-01-01

The Euler-Lagrangian approach is used for the simulation of solid particles in hypersonic entry flows. For flow field simulation, the program SINA (Sequential Iterative Non-equilibrium Algorithm) developed at the Institut für Raumfahrtsysteme is used. The model for the effect of the carrier gas on a particle includes drag force and particle heating only. Other parameters like lift Magnus force or damping torque are not taken into account so far. The reverse effect of the particle phase on the gaseous phase is currently neglected. Parametric analysis is done regarding the impact of variation in the physical input conditions like position, velocity, size and material of the particle. Convective heat fluxes onto the surface of the particle and its radiative cooling are discussed. The variation of particle temperature under different conditions is presented. The influence of various input conditions on the trajectory is explained. A semi empirical model for the particle wall interaction is also discussed and the influence of the wall on the particle trajectory with different particle conditions is presented. The heat fluxes onto the wall due to impingement of particles are also computed and compared with the heat fluxes from the gas.

Direct numerical simulation of turbulent boundary layer with fully resolved particles at low volume fraction.

PubMed

Luo, Kun; Hu, Chenshu; Wu, Fan; Fan, Jianren

2017-05-01

In the present work, a direct numerical simulation (DNS) of dilute particulate flow in a turbulent boundary layer has been conducted, containing thousands of finite-sized solid rigid particles. The particle surfaces are resolved with the multi-direct forcing immersed-boundary method. This is, to the best of the authors' knowledge, the first DNS study of a turbulent boundary layer laden with finite-sized particles. The particles have a diameter of approximately 11.3 wall units, a density of 3.3 times that of the fluid, and a solid volume fraction of 1/1000. The simulation shows that the onset and the completion of the transition processes are shifted earlier with the inclusion of the solid phase and that the resulting streamwise mean velocity of the boundary layer in the particle-laden case is almost consistent with the results of the single-phase case. At the same time, relatively stronger particle movements are observed in the near-wall regions, due to the driving of the counterrotating streamwise vortexes. As a result, increased levels of dissipation occur on the particle surfaces, and the root mean square of the fluctuating velocities of the fluid in the near-wall regions is decreased. Under the present parameters, including the particle Stokes number St + = 24 and the particle Reynolds number Re p = 33 based on the maximum instantaneous fluid-solid velocity lag, no vortex shedding behind the particle is observed. Lastly, a trajectory analysis of the particles shows the influence of turbophoresis on particle wall-normal concentration, and the particles that originated between y + = 60 and 2/3 of the boundary-layer thickness are the most influenced.

Direct numerical simulation of turbulent boundary layer with fully resolved particles at low volume fraction

PubMed Central

Luo, Kun; Hu, Chenshu; Wu, Fan; Fan, Jianren

2017-01-01

In the present work, a direct numerical simulation (DNS) of dilute particulate flow in a turbulent boundary layer has been conducted, containing thousands of finite-sized solid rigid particles. The particle surfaces are resolved with the multi-direct forcing immersed-boundary method. This is, to the best of the authors’ knowledge, the first DNS study of a turbulent boundary layer laden with finite-sized particles. The particles have a diameter of approximately 11.3 wall units, a density of 3.3 times that of the fluid, and a solid volume fraction of 1/1000. The simulation shows that the onset and the completion of the transition processes are shifted earlier with the inclusion of the solid phase and that the resulting streamwise mean velocity of the boundary layer in the particle-laden case is almost consistent with the results of the single-phase case. At the same time, relatively stronger particle movements are observed in the near-wall regions, due to the driving of the counterrotating streamwise vortexes. As a result, increased levels of dissipation occur on the particle surfaces, and the root mean square of the fluctuating velocities of the fluid in the near-wall regions is decreased. Under the present parameters, including the particle Stokes number St+ = 24 and the particle Reynolds number Rep = 33 based on the maximum instantaneous fluid-solid velocity lag, no vortex shedding behind the particle is observed. Lastly, a trajectory analysis of the particles shows the influence of turbophoresis on particle wall-normal concentration, and the particles that originated between y+ = 60 and 2/3 of the boundary-layer thickness are the most influenced. PMID:29104418

Direct numerical simulation of turbulent boundary layer with fully resolved particles at low volume fraction

NASA Astrophysics Data System (ADS)

Luo, Kun; Hu, Chenshu; Wu, Fan; Fan, Jianren

2017-05-01

In the present work, a direct numerical simulation (DNS) of dilute particulate flow in a turbulent boundary layer has been conducted, containing thousands of finite-sized solid rigid particles. The particle surfaces are resolved with the multi-direct forcing immersed-boundary method. This is, to the best of the authors' knowledge, the first DNS study of a turbulent boundary layer laden with finite-sized particles. The particles have a diameter of approximately 11.3 wall units, a density of 3.3 times that of the fluid, and a solid volume fraction of 1/1000. The simulation shows that the onset and the completion of the transition processes are shifted earlier with the inclusion of the solid phase and that the resulting streamwise mean velocity of the boundary layer in the particle-laden case is almost consistent with the results of the single-phase case. At the same time, relatively stronger particle movements are observed in the near-wall regions, due to the driving of the counterrotating streamwise vortexes. As a result, increased levels of dissipation occur on the particle surfaces, and the root mean square of the fluctuating velocities of the fluid in the near-wall regions is decreased. Under the present parameters, including the particle Stokes number St+ = 24 and the particle Reynolds number Rep = 33 based on the maximum instantaneous fluid-solid velocity lag, no vortex shedding behind the particle is observed. Lastly, a trajectory analysis of the particles shows the influence of turbophoresis on particle wall-normal concentration, and the particles that originated between y+ = 60 and 2/3 of the boundary-layer thickness are the most influenced.

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

NASA Astrophysics Data System (ADS)

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.

OpenMC In Situ Source Convergence Detection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aldrich, Garrett Allen; Dutta, Soumya; Woodring, Jonathan Lee

2016-05-07

We designed and implemented an in situ version of particle source convergence for the OpenMC particle transport simulator. OpenMC is a Monte Carlo based-particle simulator for neutron criticality calculations. For the transport simulation to be accurate, source particles must converge on a spatial distribution. Typically, convergence is obtained by iterating the simulation by a user-settable, fixed number of steps, and it is assumed that convergence is achieved. We instead implement a method to detect convergence, using the stochastic oscillator for identifying convergence of source particles based on their accumulated Shannon Entropy. Using our in situ convergence detection, we are ablemore » to detect and begin tallying results for the full simulation once the proper source distribution has been confirmed. Our method ensures that the simulation is not started too early, by a user setting too optimistic parameters, or too late, by setting too conservative a parameter.« less

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

NASA Astrophysics Data System (ADS)

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.

Simulation of magnetic particles in microfluidic channels

NASA Astrophysics Data System (ADS)

Gusenbauer, Markus; Schrefl, Thomas

2018-01-01

In the field of biomedicine the applications of magnetic beads have increased immensely in the last decade. Drug delivery, magnetic resonance imaging, bioseparation or hyperthermia are only a small excerpt of their usage. Starting from microscaled particles the research is focusing more and more on nanoscaled particles. We are investigating and validating a method for simulating magnetic beads in a microfluidic flow which will help to manipulate beads in a controlled and reproducible manner. We are using the soft-matter simulation package ESPResSo to simulate magnetic particle dynamics in a lattice Boltzmann flow and applied external magnetic fields. Laminar as well as turbulent flow conditions in microfluidic systems can be analyzed while particles tend to agglomerate due to magnetic interactions. The proposed simulation methods are validated with experiments from literature.

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

NASA Astrophysics Data System (ADS)

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.

Effect of induced cohesion on stick-slip dynamics in weakly saturated, sheared granular fault gouge

DOE PAGES

Dorostkar, Omid; Guyer, Robert A.; Johnson, Paul Allan; ...

2018-02-28

We use three-dimensional discrete element calculations to study stick-slip dynamics in a weakly wet granular layer designed to simulate fault gouge. The granular gouge is constituted by 8000 spherical particles with a poly-disperse size distribution. At very low liquid content, liquids impose cohesive and viscous forces on particles. Our simulations show that by increasing the liquid content, friction increases and granular layer shows higher recurrence time between slip events. We also observe that slip events exhibit larger friction drop and layer compaction in wet system compared to dry. We demonstrate that a small volume of liquid induces cohesive forces betweenmore » wet particles that are responsible for an increase in coordination number leading to a more stable arrangement of particles. This stabilization is evidenced with two orders of magnitude lower particle kinetic energy in wet system during stick phase. Similar to previous experimental studies, we observe enhanced frictional strength for wet granular layers. In experiments, the physicochemical processes are believed to be the main reason for such behavior, we show however, that at low confining stresses the hydromechanical effects of induced cohesion are sufficient for observed behavior. Our simulations illuminate the role of particle interactions and demonstrate the conditions under which induced cohesion plays a significant role in fault zone processes, including slip initiation, weakening, and failure.« less

Effect of induced cohesion on stick-slip dynamics in weakly saturated, sheared granular fault gouge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dorostkar, Omid; Guyer, Robert A.; Johnson, Paul Allan

We use three-dimensional discrete element calculations to study stick-slip dynamics in a weakly wet granular layer designed to simulate fault gouge. The granular gouge is constituted by 8000 spherical particles with a poly-disperse size distribution. At very low liquid content, liquids impose cohesive and viscous forces on particles. Our simulations show that by increasing the liquid content, friction increases and granular layer shows higher recurrence time between slip events. We also observe that slip events exhibit larger friction drop and layer compaction in wet system compared to dry. We demonstrate that a small volume of liquid induces cohesive forces betweenmore » wet particles that are responsible for an increase in coordination number leading to a more stable arrangement of particles. This stabilization is evidenced with two orders of magnitude lower particle kinetic energy in wet system during stick phase. Similar to previous experimental studies, we observe enhanced frictional strength for wet granular layers. In experiments, the physicochemical processes are believed to be the main reason for such behavior, we show however, that at low confining stresses the hydromechanical effects of induced cohesion are sufficient for observed behavior. Our simulations illuminate the role of particle interactions and demonstrate the conditions under which induced cohesion plays a significant role in fault zone processes, including slip initiation, weakening, and failure.« less

Cohesion-Induced Stabilization in Stick-Slip Dynamics of Weakly Wet, Sheared Granular Fault Gouge

NASA Astrophysics Data System (ADS)

Dorostkar, Omid; Guyer, Robert A.; Johnson, Paul A.; Marone, Chris; Carmeliet, Jan

2018-03-01

We use three-dimensional discrete element calculations to study stick-slip dynamics in a weakly wet granular layer designed to simulate fault gouge. The granular gouge is constituted by 8,000 spherical particles with a polydisperse size distribution. At very low liquid content, liquids impose cohesive and viscous forces on particles. Our simulations show that by increasing the liquid content, friction increases and granular layer shows higher recurrence time between slip events. We also observe that slip events exhibit larger friction drop and layer compaction in wet system compared to dry. We demonstrate that a small volume of liquid induces cohesive forces between wet particles that are responsible for an increase in coordination number leading to a more stable arrangement of particles. This stabilization is evidenced with 2 orders of magnitude lower particle kinetic energy in wet system during stick phase. Similar to previous experimental studies, we observe enhanced frictional strength for wet granular layers. In experiments, the physicochemical processes are believed to be the main reason for such behavior; we show, however, that at low confining stresses, the hydromechanical effects of induced cohesion are sufficient for observed behavior. Our simulations illuminate the role of particle interactions and demonstrate the conditions under which induced cohesion plays a significant role in fault zone processes, including slip initiation, weakening, and failure.

Respirator Performance against Nanoparticles under Simulated Workplace Activities

PubMed Central

Vo, Evanly; Zhuang, Ziqing; Horvatin, Matthew; Liu, Yuewei; He, Xinjian; Rengasamy, Samy

2017-01-01

Filtering facepiece respirators (FFRs) and elastomeric half-mask respirators (EHRs) are commonly used by workers for protection against potentially hazardous particles, including engineered nanoparticles. The purpose of this study was to evaluate the performance of these types of respirators against 10–400 nm particles using human subjects exposed to NaCl aerosols under simulated workplace activities. Simulated workplace protection factors (SWPFs) were measured for eight combinations of respirator models (2 N95 FFRs, 2 P100 FFRs, 2 N95 EHRs, and 2 P100 EHRs) worn by 25 healthy test subjects (13 females and 12 males) with varying face sizes. Before beginning a SWPF test for a given respirator model, each subject had to pass a quantitative fit test. Each SWPF test was performed using a protocol of six exercises for 3 min each: (i) normal breathing, (ii) deep breathing, (iii) moving head side to side, (iv) moving head up and down, (v) bending at the waist, and (vi) a simulated laboratory-vessel cleaning motion. Two scanning mobility particle sizers were used simultaneously to measure the upstream (outside the respirator) and downstream (inside the respirator) test aerosol; SWPF was then calculated as a ratio of the upstream and downstream particle concentrations. In general, geometric mean SWPF (GM-SWPF) was highest for the P100 EHRs, followed by P100 FFRs, N95 EHRs, and N95 FFRs. This trend holds true for nanoparticles (10–100 nm), larger size particles (100–400 nm), and the ‘all size’ range (10–400 nm). All respirators provided better or similar performance levels for 10–100 nm particles as compared to larger 100–400 nm particles. This study found that class P100 respirators provided higher SWPFs compared to class N95 respirators (P<0.05) for both FFR and EHR types. All respirators provided expected performance (i.e. fifth percentile SWPF > 10) against all particle size ranges tested. PMID:26180261

Hydrodynamic interaction of a self-propelling particle with a wall : Comparison between an active Janus particle and a squirmer model.

PubMed

Shen, Zaiyi; Würger, Alois; Lintuvuori, Juho S

2018-03-27

Using lattice Boltzmann simulations we study the hydrodynamics of an active spherical particle near a no-slip wall. We develop a computational model for an active Janus particle, by considering different and independent mobilities on the two hemispheres and compare the behaviour to a standard squirmer model. We show that the topology of the far-field hydrodynamic nature of the active Janus particle is similar to the standard squirmer model, but in the near-field the hydrodynamics differ. In order to study how the near-field effects affect the interaction between the particle and a flat wall, we compare the behaviour of a Janus swimmer and a squirmer near a no-slip surface via extensive numerical simulations. Our results show generally a good agreement between these two models, but they reveal some key differences especially with low magnitudes of the squirming parameter [Formula: see text]. Notably the affinity of the particles to be trapped at a surface is increased for the active Janus particles when compared to standard squirmers. Finally, we find that when the particle is trapped on the surface, the velocity parallel to the surface exceeds the bulk swimming speed and scales linearly with [Formula: see text].

Distribution of breakage events in random packings of rodlike particles.

PubMed

Grof, Zdeněk; Štěpánek, František

2013-07-01

Uniaxial compaction and breakage of rodlike particle packing has been studied using a discrete element method simulation. A scaling relationship between the applied stress, the number of breakage events, and the number-mean particle length has been derived and compared with computational experiments. Based on results for a wide range of intrinsic particle strengths and initial particle lengths, it seems that a single universal relation can be used to describe the incidence of breakage events during compaction of rodlike particle layers.

METHOD AND APPARATUS FOR DETERMINING CHARGED PARTICLE MOTION

DOEpatents

Kerns, Q.A.

1959-08-01

An analog system for determining the motion of charged particles in three dimensional electrical fields is described. A model electrode structure is formed and potentials are applied to the electrodes to provide an analog of the field which is to be studied. To simulate charged particles within the model, conducting spheres are placed at points from which particle motion is to be traced. To free the spheres from gravitational attraction in order that they will be electrostatically accelerated through the model, the apparatus is suspended and dropped. During the pericd that the model is dropping the spheres move through the electrcde structure with a motion corresponding to that of particles in the real system. The model is photographed in the course of falling so that the instantaneous position of the spheres within the simulated field at selected times may be observed and measured. The device thus gives data of particles in the real system. The model is photographed in the course of falling so that the instantaneous position of the spheres within the simulated field at selected times may be observed and measured. The device thus gives data which frequently can otherwise be obtained only with a digital computer.

Microwave Polarized Signatures Generated within Cloud Systems: SSM/I Observations Interpreted with Radiative Transfer Simulations

NASA Technical Reports Server (NTRS)

Prigent, Catherine; Pardo, Juan R.; Mishchenko, Michael I.; Rossow, Willaim B.; Hansen, James E. (Technical Monitor)

2001-01-01

Special Sensor Microwave /Imager (SSM/I) observations in cloud systems are studied over the tropics. Over optically thick cloud systems, presence of polarized signatures at 37 and 85 GHz is evidenced and analyzed with the help of cloud top temperature and optical thickness extracted from visible and IR satellite observations. Scattering signatures at 85 GHz (TbV(85) less than or = 250 K) are associated with polarization differences greater than or = 6 K, approx. 50%, of the time over ocean and approx. 40% over land. In addition. over thick clouds the polarization difference at 37 GHz is rarely negligible. The polarization differences at 37 and 85 GHz do not stem from the surface but are generated in regions of relatively homogeneous clouds having high liquid water content. To interpret the observations, a radiative transfer model that includes the scattering by non-spherical particles is developed. based on the T-matrix approach and using the doubling and adding method. In addition to handling randomly and perfectly oriented particles, this model can also simulate the effect of partial orientation of the hydrometeors. Microwave brightness temperatures are simulated at SSM/I frequencies and are compared with the observations. Polarization differences of approx. 2 K can be simulated at 37 GHz over a rain layer, even using spherical drops. The polarization difference is larger for oriented non-spherical particles. The 85 GHz simulations are very sensitive to the ice phase of the cloud. Simulations with spherical particles or with randomly oriented non-spherical ice particles cannot replicate the observed polarization differences. However, with partially oriented non-spherical particles, the observed polarized signatures at 85 GHz are explained, and the sensitivity of the scattering characteristics to the particle size, asphericity, and orientation is analyzed. Implications on rain and ice retrievals are discussed.

The influence of nepheloid layers on global model simulations of 231Pa and 230Th.

NASA Astrophysics Data System (ADS)

Basak, C.; Plancherel, Y.; Khatiwala, S.; Anderson, R. F.

2016-12-01

231Pa and 230Th in the ocean are produced at a constant ratio by Uranium decay but adsorption onto particles removes these tracers differentially. This fractionation process makes it possible to use the elemental 231Pa/230Th ratio as a paleoceanography proxy, frequently used for deriving the strength of Atlantic Meridional Overturning Circulation. The removal process, however, is further complicated by the abundance and composition of the available particle types. Understanding how dissolved tracers interact with the particle field in the ocean is key to better understand the biogeochemical cycling of these particle-reactive elements and their use as a flux tracer in present and past oceans. We here present simulations of the 231Pa/230Th ratio using the Transport Matrix Method (TMM, Khatiwala, 2007), focusing especially on the role of the nepheloid layer in controlling the distribution of these radiotracers. The model simulates each tracer separately, with advective-diffusive transport based on the ECCO ocean state estimate (Stammer et al., 2004). Sources include production by Uranium decay and dust dissolution. Radioactive decay and importantly, reversible scavenging and sedimentation are the main sinks that control the removal of the radiotracers. Similar to previous studies, we consider particle fields consisting of calcium carbonate, opal, particle organic matter, and dust. A novelty is that we explicitly consider the influence of an additional bottom particle layer (nepheloid). Simulations that include a nepheloid layer produce vertical profiles that better fit the observed distribution of 230Th and 231Pa. Specifically, observational data in the South Atlantic and eastern South Pacific indicate a mid-depth inflection (for both Pa and Th), a feature that can only be obtained if a nepheloid layer is included in the simulation. Our simulations reinforce the idea that nepheloid layers play an important role in Pa and Th cycling in the ocean (Deng et al., 2014; Hayes et al., 2015).

Aiming Optimum Space Radiation Protection using Regolith.

NASA Astrophysics Data System (ADS)

Masuda, Daisuke; Nagamatsu, Aiko; Indo, Hiroko; Iwashita, Yoichiro; Suzuki, Hiromi; Shimazu, Toru; Yano, Sachiko; Tanigaki, Fumiaki; Ishioka, Noriaki; Mukai, Chiaki; Majima, Hideyuki J.

Radiation protection of space radiation is very important factor in manned space activity on the moon. At the construction of lunar base, low cost radiation shielding would be achieved using regolith that exists on the surface of the moon. We studied radiation shielding ability of regolith as answer the question, how much of depth would be necessary to achieve minimum radiation protection. We estimated the shielding ability of regolith against each atomic number of space radiation particles. Using stopping power data of ICRU REPORT49 and 73, we simulated the approximate expression (function of the energy of the atomic nucleus as x and the atomic number as Z) of the stopping power for the space proton particle (nucleus of H) against silicon dioxide (SiO2), aluminum oxide (Al2O3), and iron (Fe), which are the main components of regolith. Based on the expression, we applied the manipulation to the other particles of space radiation to up to argon particle (Ar). These simulated expressions complied well the data of ICRU REPORT49 and 73 except alpha particle (nucleus of He). The simulation values of stop-ping power of ten elements from potassium to nickel those we had no data in ICRU REPORT were further simulated. Using the obtained expressions, the relationship between the radiation absorbed dose and depth of a silicon dioxide was obtained. The space radiation relative dose with every depth in the moon could be estimated by this study.

Impact of velocity space distribution on hybrid kinetic-magnetohydrodynamic simulation of the (1,1) mode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Charlson C.

2008-07-15

Numeric studies of the impact of the velocity space distribution on the stabilization of (1,1) internal kink mode and excitation of the fishbone mode are performed with a hybrid kinetic-magnetohydrodynamic model. These simulations demonstrate an extension of the physics capabilities of NIMROD[C. R. Sovinec et al., J. Comput. Phys. 195, 355 (2004)], a three-dimensional extended magnetohydrodynamic (MHD) code, to include the kinetic effects of an energetic minority ion species. Kinetic effects are captured by a modification of the usual MHD momentum equation to include a pressure tensor calculated from the {delta}f particle-in-cell method [S. E. Parker and W. W. Lee,more » Phys. Fluids B 5, 77 (1993)]. The particles are advanced in the self-consistent NIMROD fields. We outline the implementation and present simulation results of energetic minority ion stabilization of the (1,1) internal kink mode and excitation of the fishbone mode. A benchmark of the linear growth rate and real frequency is shown to agree well with another code. The impact of the details of the velocity space distribution is examined; particularly extending the velocity space cutoff of the simulation particles. Modestly increasing the cutoff strongly impacts the (1,1) mode. Numeric experiments are performed to study the impact of passing versus trapped particles. Observations of these numeric experiments suggest that assumptions of energetic particle effects should be re-examined.« less

BlazeDEM3D-GPU A Large Scale DEM simulation code for GPUs

NASA Astrophysics Data System (ADS)

Govender, Nicolin; Wilke, Daniel; Pizette, Patrick; Khinast, Johannes

2017-06-01

Accurately predicting the dynamics of particulate materials is of importance to numerous scientific and industrial areas with applications ranging across particle scales from powder flow to ore crushing. Computational discrete element simulations is a viable option to aid in the understanding of particulate dynamics and design of devices such as mixers, silos and ball mills, as laboratory scale tests comes at a significant cost. However, the computational time required to simulate an industrial scale simulation which consists of tens of millions of particles can take months to complete on large CPU clusters, making the Discrete Element Method (DEM) unfeasible for industrial applications. Simulations are therefore typically restricted to tens of thousands of particles with highly detailed particle shapes or a few million of particles with often oversimplified particle shapes. However, a number of applications require accurate representation of the particle shape to capture the macroscopic behaviour of the particulate system. In this paper we give an overview of the recent extensions to the open source GPU based DEM code, BlazeDEM3D-GPU, that can simulate millions of polyhedra and tens of millions of spheres on a desktop computer with a single or multiple GPUs.

Modeling coupled nanoparticle aggregation and transport in porous media: A Lagrangian approach

NASA Astrophysics Data System (ADS)

Taghavy, Amir; Pennell, Kurt D.; Abriola, Linda M.

2015-01-01

Changes in nanoparticle size and shape due to particle-particle interactions (i.e., aggregation or agglomeration) may significantly alter particle mobility and retention in porous media. To date, however, few modeling studies have considered the coupling of transport and particle aggregation processes. The majority of particle transport models employ an Eulerian modeling framework and are, consequently, limited in the types of collisions and aggregate sizes that can be considered. In this work, a more general Lagrangian modeling framework is developed and implemented to explore coupled nanoparticle aggregation and transport processes. The model was verified through comparison of model simulations to published results of an experimental and Eulerian modeling study (Raychoudhury et al., 2012) of carboxymethyl cellulose (CMC)-modified nano-sized zero-valent iron particle (nZVI) transport and retention in water-saturated sand columns. A model sensitivity analysis reveals the influence of influent particle concentration (ca. 70 to 700 mg/L), primary particle size (10-100 nm) and pore water velocity (ca. 1-6 m/day) on particle-particle, and, consequently, particle-collector interactions. Model simulations demonstrate that, when environmental conditions promote particle-particle interactions, neglecting aggregation effects can lead to under- or over-estimation of nanoparticle mobility. Results also suggest that the extent to which higher order particle-particle collisions influence aggregation kinetics will increase with the fraction of primary particles. This work demonstrates the potential importance of time-dependent aggregation processes on nanoparticle mobility and provides a numerical model capable of capturing/describing these interactions in water-saturated porous media.

Modeling coupled nanoparticle aggregation and transport in porous media: a Lagrangian approach.

PubMed

Taghavy, Amir; Pennell, Kurt D; Abriola, Linda M

2015-01-01

Changes in nanoparticle size and shape due to particle-particle interactions (i.e., aggregation or agglomeration) may significantly alter particle mobility and retention in porous media. To date, however, few modeling studies have considered the coupling of transport and particle aggregation processes. The majority of particle transport models employ an Eulerian modeling framework and are, consequently, limited in the types of collisions and aggregate sizes that can be considered. In this work, a more general Lagrangian modeling framework is developed and implemented to explore coupled nanoparticle aggregation and transport processes. The model was verified through comparison of model simulations to published results of an experimental and Eulerian modeling study (Raychoudhury et al., 2012) of carboxymethyl cellulose (CMC)-modified nano-sized zero-valent iron particle (nZVI) transport and retention in water-saturated sand columns. A model sensitivity analysis reveals the influence of influent particle concentration (ca. 70 to 700 mg/L), primary particle size (10-100 nm) and pore water velocity (ca. 1-6 m/day) on particle-particle, and, consequently, particle-collector interactions. Model simulations demonstrate that, when environmental conditions promote particle-particle interactions, neglecting aggregation effects can lead to under- or over-estimation of nanoparticle mobility. Results also suggest that the extent to which higher order particle-particle collisions influence aggregation kinetics will increase with the fraction of primary particles. This work demonstrates the potential importance of time-dependent aggregation processes on nanoparticle mobility and provides a numerical model capable of capturing/describing these interactions in water-saturated porous media. Copyright © 2014 Elsevier B.V. All rights reserved.

Biological dose estimation for charged-particle therapy using an improved PHITS code coupled with a microdosimetric kinetic model.

PubMed

Sato, Tatsuhiko; Kase, Yuki; Watanabe, Ritsuko; Niita, Koji; Sihver, Lembit

2009-01-01

Microdosimetric quantities such as lineal energy, y, are better indexes for expressing the RBE of HZE particles in comparison to LET. However, the use of microdosimetric quantities in computational dosimetry is severely limited because of the difficulty in calculating their probability densities in macroscopic matter. We therefore improved the particle transport simulation code PHITS, providing it with the capability of estimating the microdosimetric probability densities in a macroscopic framework by incorporating a mathematical function that can instantaneously calculate the probability densities around the trajectory of HZE particles with a precision equivalent to that of a microscopic track-structure simulation. A new method for estimating biological dose, the product of physical dose and RBE, from charged-particle therapy was established using the improved PHITS coupled with a microdosimetric kinetic model. The accuracy of the biological dose estimated by this method was tested by comparing the calculated physical doses and RBE values with the corresponding data measured in a slab phantom irradiated with several kinds of HZE particles. The simulation technique established in this study will help to optimize the treatment planning of charged-particle therapy, thereby maximizing the therapeutic effect on tumors while minimizing unintended harmful effects on surrounding normal tissues.

Refined lateral energy correction functions for the KASCADE-Grande experiment based on Geant4 simulations

NASA Astrophysics Data System (ADS)

Gherghel-Lascu, A.; Apel, W. D.; Arteaga-Velázquez, J. C.; Bekk, K.; Bertaina, M.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Cantoni, E.; Chiavassa, A.; Cossavella, F.; Daumiller, K.; de Souza, V.; Di Pierro, F.; Doll, P.; Engel, R.; Engler, J.; Fuchs, B.; Fuhrmann, D.; Gils, H. J.; Glasstetter, R.; Grupen, C.; Haungs, A.; Heck, D.; Hörandel, J. R.; Huber, D.; Huege, T.; Kampert, K.-H.; Kang, D.; Klages, H. O.; Link, K.; Łuczak, P.; Mathes, H. J.; Mayer, H. J.; Milke, J.; Mitrica, B.; Morello, C.; Oehlschläger, J.; Ostapchenko, S.; Palmieri, N.; Petcu, M.; Pierog, T.; Rebel, H.; Roth, M.; Schieler, H.; Schoo, S.; Schröder, F. G.; Sima, O.; Toma, G.; Trinchero, G. C.; Ulrich, H.; Weindl, A.; Wochele, J.; Zabierowski, J.

2015-02-01

In previous studies of KASCADE-Grande data, a Monte Carlo simulation code based on the GEANT3 program has been developed to describe the energy deposited by EAS particles in the detector stations. In an attempt to decrease the simulation time and ensure compatibility with the geometry description in standard KASCADE-Grande analysis software, several structural elements have been neglected in the implementation of the Grande station geometry. To improve the agreement between experimental and simulated data, a more accurate simulation of the response of the KASCADE-Grande detector is necessary. A new simulation code has been developed based on the GEANT4 program, including a realistic geometry of the detector station with structural elements that have not been considered in previous studies. The new code is used to study the influence of a realistic detector geometry on the energy deposited in the Grande detector stations by particles from EAS events simulated by CORSIKA. Lateral Energy Correction Functions are determined and compared with previous results based on GEANT3.

Study of the L-mode tokamak plasma “shortfall” with local and global nonlinear gyrokinetic δf particle-in-cell simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chowdhury, J.; Wan, Weigang; Chen, Yang

2014-11-15

The δ f particle-in-cell code GEM is used to study the transport “shortfall” problem of gyrokinetic simulations. In local simulations, the GEM results confirm the previously reported simulation results of DIII-D [Holland et al., Phys. Plasmas 16, 052301 (2009)] and Alcator C-Mod [Howard et al., Nucl. Fusion 53, 123011 (2013)] tokamaks with the continuum code GYRO. Namely, for DIII-D the simulations closely predict the ion heat flux at the core, while substantially underpredict transport towards the edge; while for Alcator C-Mod, the simulations show agreement with the experimental values of ion heat flux, at least within the range of experimental error.more » Global simulations are carried out for DIII-D L-mode plasmas to study the effect of edge turbulence on the outer core ion heat transport. The edge turbulence enhances the outer core ion heat transport through turbulence spreading. However, this edge turbulence spreading effect is not enough to explain the transport underprediction.« less

Turbulent Mixing and Afterburn in Post-Detonation Flow with Dense Particle Clouds

NASA Astrophysics Data System (ADS)

Menon, Suresh

2015-06-01

Reactive metal particles are used as additives in most explosives to enhance afterburn and augment the impact of the explosive. The afterburn is highly dependent on the particle dispersal and mixing in the post-detonation flow. The post-detonation flow is generally characterized by hydrodynamic instabilities emanating from the interaction of the blast waves with the detonation product gases and the ambient air. Further, influenced by the particles, the flow evolves and develops turbulent structures, which play vital role in determining mixing and combustion. Past studies in the field in open literature are reviewed along with some recent studies conducted using three dimensional numerical simulations of particle dispersal and combustion in the post-detonation flow. Spherical nitromethane charges enveloped by particle shells of varying thickness are considered along with dense loading effects. In dense flows, the particles block the flow of the gases and therefore, the role of the inter-particle interactions on particle dispersal cannot be ignored. Thus, both dense and dilute effects must be modeled simultaneously to simulate the post-detonation flow. A hybrid equation of state is employed to study the evolution of flow from detonation initiation till the late time mixing and afterburn. The particle dispersal pattern in each case is compared with the available experimental results. The burn rate and the energy release in each case is quantified and the effect of total mass of the particles and the particle size is analyzed in detail. Strengths and limitations of the various methods used for such studies as well as the uncertainties in the modeling strategies are also highlighted. Supported by Defense Threat Reduction Agency.

Impact of detector simulation in particle physics collider experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Elvira, V. Daniel

Through the last three decades, precise 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 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 detectormore » 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 accuracy of the physics results and publication turnaround, from data-taking to submission. It also presents the economic impact and cost of simulation in the CMS experiment. Future experiments will collect orders of magnitude more data, taxing heavily the performance of simulation and reconstruction software for increasingly complex detectors. Consequently, it becomes urgent to find solutions to speed up simulation software in order to cope with the increased demand in a time of flat budgets. The study ends with a short discussion on the potential solutions that are being explored, by leveraging core count growth in multicore machines, using new generation coprocessors, and re-engineering of HEP code for concurrency and parallel computing.« less

Impact of detector simulation in particle physics collider experiments

DOE PAGES

Elvira, V. Daniel

2017-06-01

Through the last three decades, precise 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 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 detectormore » 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 accuracy of the physics results and publication turnaround, from data-taking to submission. It also presents the economic impact and cost of simulation in the CMS experiment. Future experiments will collect orders of magnitude more data, taxing heavily the performance of simulation and reconstruction software for increasingly complex detectors. Consequently, it becomes urgent to find solutions to speed up simulation software in order to cope with the increased demand in a time of flat budgets. The study ends with a short discussion on the potential solutions that are being explored, by leveraging core count growth in multicore machines, using new generation coprocessors, and re-engineering of HEP code for concurrency and parallel computing.« less

Stress and Temperature Distributions of Individual Particles in a Shock Wave Propagating through Dry and Wet Sand Mixtures

NASA Astrophysics Data System (ADS)

Schumaker, Merit; Stewart, Sarah T.; Borg, John P.

2015-06-01

Determining stress and temperature distributions of dynamically compacted particles is of interest to the geophysical and astrological research communities. However, these particle interactions during a shock event are not easily observed in planar shock experiments; it is with the utilization of mesoscale simulations that these granular particle interactions can be unraveled. Unlike homogenous materials, the overall averaged hugoniot state for heterogeneous granular materials differs from the individual stress and temperature states of particles during a shock event. From planar shock experiments on dry and wet sand mixtures, simulations were constructed using CTH. A baseline dry sand simulation was also setup to be compared to sand grains that possessed water particles between grains. It is from these simulations that the distributions of stress and temperatures for individual sand and water particles are presented and compared in this document.

Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions.

PubMed

Isele-Holder, Rolf E; Mitchell, Wayne; Ismail, Ahmed E

2012-11-07

For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation of these contributions, we have implemented a particle-particle particle-mesh Ewald solver for dispersion (r(-6)) interactions into the LAMMPS molecular dynamics package. We demonstrate that the solver's O(N log N) scaling behavior allows its application to large-scale simulations. We carefully determine a set of parameters for the solver that provides accurate results and efficient computation. We perform a series of simulations with Lennard-Jones particles, SPC/E water, and hexane to show that with our choice of parameters the dependence of physical results on the chosen cutoff radius is removed. Physical results and computation time of these simulations are compared to results obtained using either a plain cutoff or a traditional Ewald sum for dispersion.

A Study of the Electrostatic Interaction Between Insulators and Martian/Lunar Soil Simulants

NASA Technical Reports Server (NTRS)

Mantovani, James G.

2001-01-01

Using our previous experience with the Mars Environmental Compatibility Assessment (MECA) electrometer, we have designed a new type of aerodynamic electrometer. The goal of the research was to measure the buildup of electrostatic surface charge on a stationary cylindrical insulator after windborne granular particles have collided with the insulator surface in a simulated dust storm. The experiments are performed inside a vacuum chamber. This allows the atmospheric composition and pressure to be controlled in order to simulate the atmospheric conditions near the equator on the Martian surface. An impeller fan was used to propel the dust particles at a cylindrically shaped insulator under low vacuum conditions. We tested the new electrometer in a 10 mbar CO2 atmosphere by exposing two types of cylindrical insulators, Teflon (1.9 cm diameter) and Fiberglass (2.5 cm diameter), to a variety of windborne granular particulate materials. The granular materials tested were JSC Mars-1 simulant, which is a mixture of coarse and fine (<5microns diameter) particle sizes, and some of the major mineral constituents of the Martian soil. The minerals included Ottawa sand (SiO2), iron oxide (Fe2O3), aluminum oxide (Al2O3) and magnesium oxide (MgO). We also constructed a MECA-like electrometer that contained an insulator capped planar electrode for measuring the amount of electrostatic charge produced by rubbing an insulator surface over Martian and lunar soil simulants. The results of this study indicate that it is possible to detect triboelectric charging of insulator surfaces by windborne Martian soil simulant, and by individual mineral constituents of the soil simulant. We have also found that Teflon and Fiberglass insulator surfaces respond in different ways by developing opposite polarity surface charge, which decays at different rates after the particle impacts cease.

Fast Simulation of Electromagnetic Showers in the ATLAS Calorimeter: Frozen Showers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barberio, E.; /Melbourne U.; Boudreau, J.

2011-11-29

One of the most time consuming process simulating pp interactions in the ATLAS detector at LHC is the simulation of electromagnetic showers in the calorimeter. In order to speed up the event simulation several parametrisation methods are available in ATLAS. In this paper we present a short description of a frozen shower technique, together with some recent benchmarks and comparison with full simulation. An expected high rate of proton-proton collisions in ATLAS detector at LHC requires large samples of simulated events (Monte Carlo) to study various physics processes. A detailed simulation of particle reactions ('full simulation') in the ATLAS detectormore » is based on GEANT4 and is very accurate. However, due to complexity of the detector, high particle multiplicity and GEANT4 itself, the average CPU time spend to simulate typical QCD event in pp collision is 20 or more minutes for modern computers. During detector simulation the largest time is spend in the calorimeters (up to 70%) most of which is required for electromagnetic particles in the electromagnetic (EM) part of the calorimeters. This is the motivation for fast simulation approaches which reduce the simulation time without affecting the accuracy. Several of fast simulation methods available within the ATLAS simulation framework (standard Athena based simulation program) are discussed here with the focus on the novel frozen shower library (FS) technique. The results obtained with FS are presented here as well.« less

Black carbon absorption at the global scale is affected by particle-scale diversity in composition.

PubMed

Fierce, Laura; Bond, Tami C; Bauer, Susanne E; Mena, Francisco; Riemer, Nicole

2016-09-01

Atmospheric black carbon (BC) exerts a strong, but uncertain, warming effect on the climate. BC that is coated with non-absorbing material absorbs more strongly than the same amount of BC in an uncoated particle, but the magnitude of this absorption enhancement (Eabs) is not well constrained. Modelling studies and laboratory measurements have found stronger absorption enhancement than has been observed in the atmosphere. Here, using a particle-resolved aerosol model to simulate diverse BC populations, we show that absorption is overestimated by as much as a factor of two if diversity is neglected and population-averaged composition is assumed across all BC-containing particles. If, instead, composition diversity is resolved, we find Eabs=1-1.5 at low relative humidity, consistent with ambient observations. This study offers not only an explanation for the discrepancy between modelled and observed absorption enhancement, but also demonstrates how particle-scale simulations can be used to develop relationships for global-scale models.

Black Carbon Absorption at the Global Scale Is Affected by Particle-Scale Diversity in Composition

NASA Technical Reports Server (NTRS)

Fierce, Laura; Bond, Tami C.; Bauer, Susanne E.; Mena, Francisco; Riemer, Nicole

2016-01-01

Atmospheric black carbon (BC) exerts a strong, but uncertain, warming effect on the climate. BC that is coated with non-absorbing material absorbs more strongly than the same amount of BC in an uncoated particle, but the magnitude of this absorption enhancement (E(sub abs)) is not well constrained. Modelling studies and laboratory measurements have found stronger absorption enhancement than has been observed in the atmosphere. Here, using a particle-resolved aerosol model to simulate diverse BC populations, we show that absorption is overestimated by as much as a factor of two if diversity is neglected and population-averaged composition is assumed across all BC-containing particles. If, instead, composition diversity is resolved, we find E(sub abs) = 1 - 1.5 at low relative humidity, consistent with ambient observations. This study offers not only an explanation for the discrepancy between modelled and observed absorption enhancement, but also demonstrates how particle-scale simulations can be used to develop relationships for global-scale models.

Understanding and simulating the material behavior during multi-particle irradiations

PubMed Central

Mir, Anamul H.; Toulemonde, M.; Jegou, C.; Miro, S.; Serruys, Y.; Bouffard, S.; Peuget, S.

2016-01-01

A number of studies have suggested that the irradiation behavior and damage processes occurring during sequential and simultaneous particle irradiations can significantly differ. Currently, there is no definite answer as to why and when such differences are seen. Additionally, the conventional multi-particle irradiation facilities cannot correctly reproduce the complex irradiation scenarios experienced in a number of environments like space and nuclear reactors. Therefore, a better understanding of multi-particle irradiation problems and possible alternatives are needed. This study shows ionization induced thermal spike and defect recovery during sequential and simultaneous ion irradiation of amorphous silica. The simultaneous irradiation scenario is shown to be equivalent to multiple small sequential irradiation scenarios containing latent damage formation and recovery mechanisms. The results highlight the absence of any new damage mechanism and time-space correlation between various damage events during simultaneous irradiation of amorphous silica. This offers a new and convenient way to simulate and understand complex multi-particle irradiation problems. PMID:27466040

Energetic-particle-modified global Alfvén eigenmodes

NASA Astrophysics Data System (ADS)

Lestz, J. B.; Belova, E. V.; Gorelenkov, N. N.

2018-04-01

Fully self-consistent hybrid MHD/particle simulations reveal strong energetic particle modifications to sub-cyclotron global Alfvén eigenmodes (GAEs) in low-aspect ratio, NSTX-like conditions. Key parameters defining the fast ion distribution function—the normalized injection velocity v0/vA and central pitch—are varied in order to study their influence on the characteristics of the excited modes. It is found that the frequency of the most unstable mode changes significantly and continuously with beam parameters, in accordance with the Doppler-shifted cyclotron resonances which drive the modes, and depending most substantially on v0/vA . This unexpected result is present for both counter-propagating GAEs, which are routinely excited in NSTX, and high frequency co-GAEs, which have not been previously studied. Large changes in frequency without clear corresponding changes in the mode structure are signatures of an energetic particle mode, referred to here as an energetic-particle-modified GAE. Additional simulations conducted for a fixed MHD equilibrium demonstrate that the GAE frequency shift cannot be explained by the equilibrium changes due to energetic particle effects.

Energetic-particle-modified global Alfven eigenmodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lestz, J. B.; Belova, E. V.; Gorelenkov, N. N.

Fully self-consistent hybrid MHD/particle simulations reveal strong energetic particle modifications to sub-cyclotron global Alfvén eigenmodes (GAEs) in low-aspect ratio, NSTX-like conditions. Key parameters defining the fast ion distribution function—the normalized injection velocity v 0/v A and central pitch—are varied in order to study their influence on the characteristics of the excited modes. It is found that the frequency of the most unstable mode changes significantly and continuously with beam parameters, in accordance with the Doppler-shifted cyclotron resonances which drive the modes, and depending most substantially on v 0/v A. This unexpected result is present for both counter-propagating GAEs, which aremore » routinely excited in NSTX, and high frequency co-GAEs, which have not been previously studied. Large changes in frequency without clear corresponding changes in the mode structure are signatures of an energetic particle mode, referred to here as an energetic-particle-modified GAE. In conclusion, additional simulations conducted for a fixed MHD equilibrium demonstrate that the GAE frequency shift cannot be explained by the equilibrium changes due to energetic particle effects.« less

Energetic-particle-modified global Alfven eigenmodes

DOE PAGES

Lestz, J. B.; Belova, E. V.; Gorelenkov, N. N.

2018-04-30

Fully self-consistent hybrid MHD/particle simulations reveal strong energetic particle modifications to sub-cyclotron global Alfvén eigenmodes (GAEs) in low-aspect ratio, NSTX-like conditions. Key parameters defining the fast ion distribution function—the normalized injection velocity v 0/v A and central pitch—are varied in order to study their influence on the characteristics of the excited modes. It is found that the frequency of the most unstable mode changes significantly and continuously with beam parameters, in accordance with the Doppler-shifted cyclotron resonances which drive the modes, and depending most substantially on v 0/v A. This unexpected result is present for both counter-propagating GAEs, which aremore » routinely excited in NSTX, and high frequency co-GAEs, which have not been previously studied. Large changes in frequency without clear corresponding changes in the mode structure are signatures of an energetic particle mode, referred to here as an energetic-particle-modified GAE. In conclusion, additional simulations conducted for a fixed MHD equilibrium demonstrate that the GAE frequency shift cannot be explained by the equilibrium changes due to energetic particle effects.« less

Alpha particles diffusion due to charge changes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clauser, C. F., E-mail: cesar.clauser@ib.edu.ar; Farengo, R.

2015-12-15

Alpha particles diffusion due to charge changes in a magnetized plasma is studied. Analytical calculations and numerical simulations are employed to show that this process can be very important in the pedestal-edge-SOL regions. This is the first study that presents clear evidence of the importance of atomic processes on the diffusion of alpha particles. A simple 1D model that includes inelastic collisions with plasma species, “cold” neutrals, and partially ionized species was employed. The code, which follows the exact particle orbits and includes the effect of inelastic collisions via a Monte Carlo type random process, runs on a graphic processormore » unit (GPU). The analytical and numerical results show excellent agreement when a uniform background (plasma and cold species) is assumed. The simulations also show that the gradients in the density of the plasma and cold species, which are large and opposite in the edge region, produce an inward flux of alpha particles. Calculations of the alpha particles flux reaching the walls or divertor plates should include these processes.« less

Influence of neighboring particles on the drag of a particle suspended in laminar flows

NASA Astrophysics Data System (ADS)

Roig, Adam Vincent

Understanding particle-fluid flows is very important for the areas of sedimentation in river beds, fluidized bed reactors, and other fields of multiphase flow. The effect of one particle on another in a fluid flow is not very well understood nor does a correlation exist to describe the behavior of the drag coefficient between particles. The use of Proteus was validated by comparison to previous studies to the result obtained through simulations in Proteus, including analysis of the wake structure of a single sphere. Two particles were then analyzed for various Reynolds numbers less than 250 but greater than 5 and for the dimensionless gap of L/D ≥ 2, where L is the distance between the two particle centers and D is the diameter of the particles. Two arrangements were used for simulation, with the particles spaced horizontally or vertically within the fluid flow. Both orientations were evaluated for the effects of the dimensionless gap on the drag coefficient. The wake structure at higher Reynolds numbers were also evaluated for effects due to neighboring particles. A correlation was developed for the case of the horizontal particles at a dimensionless gap, L/D ≥ 2 for the range of Reynolds numbers described. The orientation effect is then studied at a fixed distance for offsets of thirty, forty-five and sixty degrees from the horizontal. Results are also presented to evaluate the effect of the diameter of a neighboring particle. The current results are restricted to the case described in the work. Future studies may build on the current work to extend the work to other effects of neighboring particles and multiple particle influence.

Effect of gravitational sedimentation on simulated aerosol dispersion in the human acinus.

PubMed

Darquenne, Chantal; Prisk, G Kim

2003-04-01

We studied the effect of gravitational sedimentation on the dispersion of 0.5 and 1 micrometer-diameter particle boluses within a two-dimensional symmetric six-generation model of the human acinus. Boluses were introduced at the beginning of a 2-s inspiration immediately followed by a 4-s expiration, in normal gravity (1 G) and in the absence of gravity (0 G). The flow corresponded to a flow rate at the mouth of 500 ml/s. In 0 G, simulated dispersion (Hsim) was 16 ml for both particle sizes. In 1 G, Hsim was 71 and 242 ml for 0.5 and 1 micrometer-diameter particles, respectively, showing the effect of gravitational sedimentation. The difference between experimental data (J. Appl. Physiol. 86 (1999) 1402) and simulations was independent of particle size. This suggests that the residual dispersion was independent of the intrinsic properties of the particles and was more likely due to other mechanisms such as ventilation inhomogeneities, cardiogenic oscillations and alveolar wall motion. c2003 Elsevier Science Ltd. All rights reserved.

Effect of gravitational sedimentation on simulated aerosol dispersion in the human acinus

NASA Technical Reports Server (NTRS)

Darquenne, Chantal; Prisk, G. Kim

2003-01-01

We studied the effect of gravitational sedimentation on the dispersion of 0.5 and 1 micrometer-diameter particle boluses within a two-dimensional symmetric six-generation model of the human acinus. Boluses were introduced at the beginning of a 2-s inspiration immediately followed by a 4-s expiration, in normal gravity (1 G) and in the absence of gravity (0 G). The flow corresponded to a flow rate at the mouth of 500 ml/s. In 0 G, simulated dispersion (Hsim) was 16 ml for both particle sizes. In 1 G, Hsim was 71 and 242 ml for 0.5 and 1 micrometer-diameter particles, respectively, showing the effect of gravitational sedimentation. The difference between experimental data (J. Appl. Physiol. 86 (1999) 1402) and simulations was independent of particle size. This suggests that the residual dispersion was independent of the intrinsic properties of the particles and was more likely due to other mechanisms such as ventilation inhomogeneities, cardiogenic oscillations and alveolar wall motion. c2003 Elsevier Science Ltd. All rights reserved.

Accelerating a Particle-in-Cell Simulation Using a Hybrid Counting Sort

NASA Astrophysics Data System (ADS)

Bowers, K. J.

2001-11-01

In this article, performance limitations of the particle advance in a particle-in-cell (PIC) simulation are discussed. It is shown that the memory subsystem and cache-thrashing severely limit the speed of such simulations. Methods to implement a PIC simulation under such conditions are explored. An algorithm based on a counting sort is developed which effectively eliminates PIC simulation cache thrashing. Sustained performance gains of 40 to 70 percent are measured on commodity workstations for a minimal 2d2v electrostatic PIC simulation. More complete simulations are expected to have even better results as larger simulations are usually even more memory subsystem limited.

Effect of finite particle number sampling on baryon number fluctuations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steinheimer, Jan; Koch, Volker

The effects of finite particle number sampling on the net baryon number cumulants, extracted from fluid dynamical simulations, are studied. The commonly used finite particle number sampling procedure introduces an additional Poissonian (or multinomial if global baryon number conservation is enforced) contribution which increases the extracted moments of the baryon number distribution. If this procedure is applied to a fluctuating fluid dynamics framework, one severely overestimates the actual cumulants. We show that the sampling of so-called test particles suppresses the additional contribution to the moments by at least one power of the number of test particles. We demonstrate this methodmore » in a numerical fluid dynamics simulation that includes the effects of spinodal decomposition due to a first-order phase transition. Furthermore, in the limit where antibaryons can be ignored, we derive analytic formulas which capture exactly the effect of particle sampling on the baryon number cumulants. These formulas may be used to test the various numerical particle sampling algorithms.« less

A parallel direct-forcing fictitious domain method for simulating microswimmers

NASA Astrophysics Data System (ADS)

Gao, Tong; Lin, Zhaowu

2017-11-01

We present a 3D parallel direct-forcing fictitious domain method for simulating swimming micro-organisms at small Reynolds numbers. We treat the motile micro-swimmers as spherical rigid particles using the ``Squirmer'' model. The particle dynamics are solved on the moving Larangian meshes that overlay upon a fixed Eulerian mesh for solving the fluid motion, and the momentum exchange between the two phases is resolved by distributing pseudo body-forces over the particle interior regions which constrain the background fictitious fluids to follow the particle movement. While the solid and fluid subproblems are solved separately, no inner-iterations are required to enforce numerical convergence. We demonstrate the accuracy and robustness of the method by comparing our results with the existing analytical and numerical studies for various cases of single particle dynamics and particle-particle interactions. We also perform a series of numerical explorations to obtain statistical and rheological measurements to characterize the dynamics and structures of Squirmer suspensions. NSF DMS 1619960.

Effect of finite particle number sampling on baryon number fluctuations

DOE PAGES

Steinheimer, Jan; Koch, Volker

2017-09-28

The effects of finite particle number sampling on the net baryon number cumulants, extracted from fluid dynamical simulations, are studied. The commonly used finite particle number sampling procedure introduces an additional Poissonian (or multinomial if global baryon number conservation is enforced) contribution which increases the extracted moments of the baryon number distribution. If this procedure is applied to a fluctuating fluid dynamics framework, one severely overestimates the actual cumulants. We show that the sampling of so-called test particles suppresses the additional contribution to the moments by at least one power of the number of test particles. We demonstrate this methodmore » in a numerical fluid dynamics simulation that includes the effects of spinodal decomposition due to a first-order phase transition. Furthermore, in the limit where antibaryons can be ignored, we derive analytic formulas which capture exactly the effect of particle sampling on the baryon number cumulants. These formulas may be used to test the various numerical particle sampling algorithms.« less

Particle Deposition in Human Lungs due to Varying Cross-Sectional Ellipticity of Left and Right Main Bronchi

NASA Astrophysics Data System (ADS)

Roth, Steven; Oakes, Jessica; Shadden, Shawn

2015-11-01

Particle deposition in the human lungs can occur with every breathe. Airbourne particles can range from toxic constituents (e.g. tobacco smoke and air pollution) to aerosolized particles designed for drug treatment (e.g. insulin to treat diabetes). The effect of various realistic airway geometries on complex flow structures, and thus particle deposition sites, has yet to be extensively investigated using computational fluid dynamics (CFD). In this work, we created an image-based geometric airway model of the human lung and performed CFD simulations by employing multi-domain methods. Following the flow simulations, Lagrangian particle tracking was used to study the effect of cross-sectional shape on deposition sites in the conducting airways. From a single human lung model, the cross-sectional ellipticity (the ratio of major and minor diameters) of the left and right main bronchi was varied systematically from 2:1 to 1:1. The influence of the airway ellipticity on the surrounding flow field and particle deposition was determined.

A new perspective of particle adsorption: Dispersed oil and granular materials interactions in simulated coastal environment.

PubMed

Meng, Long; Bao, Mutai; Sun, Peiyan

2017-09-15

This study, adsorption behaviors of dispersed oil in seawaters by granular materials were explored in simulation environment. We quantitatively demonstrated the dispersed oil adsorbed by granular materials were both dissolved petroleum hydrocarbons (DPHs) and oil droplets. Furthermore, DPHs were accounted for 42.5%, 63.4%, and 85.2% (35.5% was emulsion adsorption) in the adsorption of dispersed oil by coastal rocks, sediments, and bacterial strain particles respectively. Effects of controlling parameters, such as temperature, particle size and concentration on adsorption of petroleum hydrocarbons were described in detail. Most strikingly, adsorption concentration was followed a decreasing order of bacterial strain (0.5-2μm)>sediments (0.005-0.625mm)>coastal rocks (0.2-1cm). With particle concentration or temperature increased, adsorption concentration increased for coastal rocks particle but decreased for sediments particle. Besides, particle adsorption rate of petroleum hydrocarbons (n-alkanes and PAHs) was different among granular materials during 60 days. Copyright © 2017 Elsevier Ltd. All rights reserved.

Numerical simulation of vortex pyrolysis reactors for condensable tar production from biomass

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, R.S.; Bellan, J.

1998-08-01

A numerical study is performed in order to evaluate the performance and optimal operating conditions of vortex pyrolysis reactors used for condensable tar production from biomass. A detailed mathematical model of porous biomass particle pyrolysis is coupled with a compressible Reynolds stress transport model for the turbulent reactor swirling flow. An initial evaluation of particle dimensionality effects is made through comparisons of single- (1D) and multi-dimensional particle simulations and reveals that the 1D particle model results in conservative estimates for total pyrolysis conversion times and tar collection. The observed deviations are due predominantly to geometry effects while directional effects frommore » thermal conductivity and permeability variations are relatively small. Rapid ablative particle heating rates are attributed to a mechanical fragmentation of the biomass particles that is modeled using a critical porosity for matrix breakup. Optimal thermal conditions for tar production are observed for 900 K. Effects of biomass identity, particle size distribution, and reactor geometry and scale are discussed.« less

Long-time self-diffusion of charged spherical colloidal particles in parallel planar layers.

PubMed

Contreras-Aburto, Claudio; Báez, César A; Méndez-Alcaraz, José M; Castañeda-Priego, Ramón

2014-06-28

The long-time self-diffusion coefficient, D(L), of charged spherical colloidal particles in parallel planar layers is studied by means of Brownian dynamics computer simulations and mode-coupling theory. All particles (regardless which layer they are located on) interact with each other via the screened Coulomb potential and there is no particle transfer between layers. As a result of the geometrical constraint on particle positions, the simulation results show that D(L) is strongly controlled by the separation between layers. On the basis of the so-called contraction of the description formalism [C. Contreras-Aburto, J. M. Méndez-Alcaraz, and R. Castañeda-Priego, J. Chem. Phys. 132, 174111 (2010)], the effective potential between particles in a layer (the so-called observed layer) is obtained from integrating out the degrees of freedom of particles in the remaining layers. We have shown in a previous work that the effective potential performs well in describing the static structure of the observed layer (loc. cit.). In this work, we find that the D(L) values determined from the simulations of the observed layer, where the particles interact via the effective potential, do not agree with the exact values of D(L). Our findings confirm that even when an effective potential can perform well in describing the static properties, there is no guarantee that it will correctly describe the dynamic properties of colloidal systems.

Simulation and Experimental Study on Surface Formation Mechanism in Machining of SiCp/Al Composites

NASA Astrophysics Data System (ADS)

Du, Jinguang; Zhang, Haizhen; He, Wenbin; Ma, Jun; Ming, Wuyi; Cao, Yang

2018-03-01

To intuitively reveal the surface formation mechanism in machining of SiCp/Al composites, in this paper the removal mode of reinforced particle and aluminum matrix, and their influence on surface formation mechanism were analyzed by single diamond grit cutting simulation and single diamond grit scratch experiment. Simulation and experiment results show that when the depth of cut is small, the scratched surface of the workpiece is relatively smooth; however, there are also irregular pits on the machined surface. When increasing the depth of cut, there are many obvious laminar structures on the scratched surface, and the surface appearance becomes coarser. When the cutting speed is small, the squeezing action of abrasive grit on SiC particles plays a dominant role in the extrusion of SiC particles. When increasing the cutting speed, SiC particles also occur broken or fractured; but the machined surface becomes smooth. When machining SiCp/Al composites, the SiC may happen in such removal ways, such as fracture, debonding, broken, sheared, pulled into and pulled out, etc. By means of reasonably developing micro cutting finite element simulation model of SiCp/Al composites could be used to analyze the surface formation process and particle removal way in different machining conditions.

Simulation of mixture microstructures via particle packing models and their direct comparison with real mixtures

NASA Astrophysics Data System (ADS)

Gulliver, Eric A.

The objective of this thesis to identify and develop techniques providing direct comparison between simulated and real packed particle mixture microstructures containing submicron-sized particles. This entailed devising techniques for simulating powder mixtures, producing real mixtures with known powder characteristics, sectioning real mixtures, interrogating mixture cross-sections, evaluating and quantifying the mixture interrogation process and for comparing interrogation results between mixtures. A drop and roll-type particle-packing model was used to generate simulations of random mixtures. The simulated mixtures were then evaluated to establish that they were not segregated and free from gross defects. A powder processing protocol was established to provide real mixtures for direct comparison and for use in evaluating the simulation. The powder processing protocol was designed to minimize differences between measured particle size distributions and the particle size distributions in the mixture. A sectioning technique was developed that was capable of producing distortion free cross-sections of fine scale particulate mixtures. Tessellation analysis was used to interrogate mixture cross sections and statistical quality control charts were used to evaluate different types of tessellation analysis and to establish the importance of differences between simulated and real mixtures. The particle-packing program generated crescent shaped pores below large particles but realistic looking mixture microstructures otherwise. Focused ion beam milling was the only technique capable of sectioning particle compacts in a manner suitable for stereological analysis. Johnson-Mehl and Voronoi tessellation of the same cross-sections produced tessellation tiles with different the-area populations. Control charts analysis showed Johnson-Mehl tessellation measurements are superior to Voronoi tessellation measurements for detecting variations in mixture microstructure, such as altered particle-size distributions or mixture composition. Control charts based on tessellation measurements were used for direct, quantitative comparisons between real and simulated mixtures. Four sets of simulated and real mixtures were examined. Data from real mixture was matched with simulated data when the samples were well mixed and the particle size distributions and volume fractions of the components were identical. Analysis of mixture components that occupied less than approximately 10 vol% of the mixture was not practical unless the particle size of the component was extremely small and excellent quality high-resolution compositional micrographs of the real sample are available. These methods of analysis should allow future researchers to systematically evaluate and predict the impact and importance of variables such as component volume fraction and component particle size distribution as they pertain to the uniformity of powder mixture microstructures.

Gyrokinetic particle simulation of a field reversed configuration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fulton, D. P., E-mail: dfulton@uci.edu; Lau, C. K.; Holod, I.

2016-01-15

Gyrokinetic particle simulation of the field-reversed configuration (FRC) has been developed using the gyrokinetic toroidal code (GTC). The magnetohydrodynamic equilibrium is mapped from cylindrical coordinates to Boozer coordinates for the FRC core and scrape-off layer (SOL), respectively. A field-aligned mesh is constructed for solving self-consistent electric fields using a semi-spectral solver in a partial torus FRC geometry. This new simulation capability has been successfully verified and driftwave instability in the FRC has been studied using the gyrokinetic simulation for the first time. Initial GTC simulations find that in the FRC core, the ion-scale driftwave is stabilized by the large ionmore » gyroradius. In the SOL, the driftwave is unstable on both ion and electron scales.« less

Computer and laboratory simulation of interactions between spacecraft surfaces and charged-particle environments

NASA Technical Reports Server (NTRS)

Stevens, N. J.

1979-01-01

Cases where the charged-particle environment acts on the spacecraft (e.g., spacecraft charging phenomena) and cases where a system on the spacecraft causes the interaction (e.g., high voltage space power systems) are considered. Both categories were studied in ground simulation facilities to understand the processes involved and to measure the pertinent parameters. Computer simulations are based on the NASA Charging Analyzer Program (NASCAP) code. Analytical models are developed in this code and verified against the experimental data. Extrapolation from the small test samples to space conditions are made with this code. Typical results from laboratory and computer simulations are presented for both types of interactions. Extrapolations from these simulations to performance in space environments are discussed.

Numerical simulation of disperse particle flows on a graphics processing unit

NASA Astrophysics Data System (ADS)

Sierakowski, Adam J.

In both nature and technology, we commonly encounter solid particles being carried within fluid flows, from dust storms to sediment erosion and from food processing to energy generation. The motion of uncountably many particles in highly dynamic flow environments characterizes the tremendous complexity of such phenomena. While methods exist for the full-scale numerical simulation of such systems, current computational capabilities require the simplification of the numerical task with significant approximation using closure models widely recognized as insufficient. There is therefore a fundamental need for the investigation of the underlying physical processes governing these disperse particle flows. In the present work, we develop a new tool based on the Physalis method for the first-principles numerical simulation of thousands of particles (a small fraction of an entire disperse particle flow system) in order to assist in the search for new reduced-order closure models. We discuss numerous enhancements to the efficiency and stability of the Physalis method, which introduces the influence of spherical particles to a fixed-grid incompressible Navier-Stokes flow solver using a local analytic solution to the flow equations. Our first-principles investigation demands the modeling of unresolved length and time scales associated with particle collisions. We introduce a collision model alongside Physalis, incorporating lubrication effects and proposing a new nonlinearly damped Hertzian contact model. By reproducing experimental studies from the literature, we document extensive validation of the methods. We discuss the implementation of our methods for massively parallel computation using a graphics processing unit (GPU). We combine Eulerian grid-based algorithms with Lagrangian particle-based algorithms to achieve computational throughput up to 90 times faster than the legacy implementation of Physalis for a single central processing unit. By avoiding all data communication between the GPU and the host system during the simulation, we utilize with great efficacy the GPU hardware with which many high performance computing systems are currently equipped. We conclude by looking forward to the future of Physalis with multi-GPU parallelization in order to perform resolved disperse flow simulations of more than 100,000 particles and further advance the development of reduced-order closure models.

[Evaluation of Cellular Effects Caused by Lunar Regolith Simulant Including Fine Particles].

PubMed

Horie, Masanori; Miki, Takeo; Honma, Yoshiyuki; Aoki, Shigeru; Morimoto, Yasuo

2015-06-01

The National Aeronautics and Space Administration has announced a plan to establish a manned colony on the surface of the moon, and our country, Japan, has declared its participation. The surface of the moon is covered with soil called lunar regolith, which includes fine particles. It is possible that humans will inhale lunar regolith if it is brought into the spaceship. Therefore, an evaluation of the pulmonary effects caused by lunar regolith is important for exploration of the moon. In the present study, we examine the cellular effects of lunar regolith simulant, whose components are similar to those of lunar regolith. We focused on the chemical component and particle size in particular. The regolith simulant was fractionated to < 10 μm, < 25 μm and 10-25 μm by gravitational sedimentation in suspensions. We also examined the cellular effects of fine regolith simulant whose primary particle size is 5.10 μm. These regolith simulants were applied to human lung carcinoma A549 cells at concentrations of 0.1 and 1.0 mg/ml. Cytotoxicity, oxidative stress and immune response were examined after 24 h exposure. Cell membrane damage, mitochondrial dysfunction and induction of Interleukin-8 (IL-8) were observed at the concentration of 1.0 mg/ml. The cellular effects of the regolith simulant at the concentration of 0.1 mg/ml were small, as compared with crystalline silica as a positive control. Secretion of IL-1β and tumor necrosis factor-α (TNF-α) was observed at the concentration of 1.0 mg/ml, but induction of gene expression was not observed at 24 h after exposure. Induction of cellular oxidative stress was small. Although the cellular effects tended to be stronger in the < 10 μm particles, there was no remarkable difference. These results suggest that the chemical components and particle size have little relationship to the cellular effects of lunar regolith simulant such as cell membrane damage, induction of oxidative stress and proinflammatory effect.

Particle-based simulations of polarity establishment reveal stochastic promotion of Turing pattern formation

PubMed Central

Ramirez, Samuel A.; Elston, Timothy C.

2018-01-01

Polarity establishment, the spontaneous generation of asymmetric molecular distributions, is a crucial component of many cellular functions. Saccharomyces cerevisiae (yeast) undergoes directed growth during budding and mating, and is an ideal model organism for studying polarization. In yeast and many other cell types, the Rho GTPase Cdc42 is the key molecular player in polarity establishment. During yeast polarization, multiple patches of Cdc42 initially form, then resolve into a single front. Because polarization relies on strong positive feedback, it is likely that the amplification of molecular-level fluctuations underlies the generation of multiple nascent patches. In the absence of spatial cues, these fluctuations may be key to driving polarization. Here we used particle-based simulations to investigate the role of stochastic effects in a Turing-type model of yeast polarity establishment. In the model, reactions take place either between two molecules on the membrane, or between a cytosolic and a membrane-bound molecule. Thus, we developed a computational platform that explicitly simulates molecules at and near the cell membrane, and implicitly handles molecules away from the membrane. To evaluate stochastic effects, we compared particle simulations to deterministic reaction-diffusion equation simulations. Defining macroscopic rate constants that are consistent with the microscopic parameters for this system is challenging, because diffusion occurs in two dimensions and particles exchange between the membrane and cytoplasm. We address this problem by empirically estimating macroscopic rate constants from appropriately designed particle-based simulations. Ultimately, we find that stochastic fluctuations speed polarity establishment and permit polarization in parameter regions predicted to be Turing stable. These effects can operate at Cdc42 abundances expected of yeast cells, and promote polarization on timescales consistent with experimental results. To our knowledge, our work represents the first particle-based simulations of a model for yeast polarization that is based on a Turing mechanism. PMID:29529021

Statistics, distillation, and ordering emergence in a two-dimensional stochastic model of particles in counterflowing streams

NASA Astrophysics Data System (ADS)

Stock, Eduardo Velasco; da Silva, Roberto; Fernandes, H. A.

2017-07-01

In this paper, we propose a stochastic model which describes two species of particles moving in counterflow. The model generalizes the theoretical framework that describes the transport in random systems by taking into account two different scenarios: particles can work as mobile obstacles, whereas particles of one species move in the opposite direction to the particles of the other species, or particles of a given species work as fixed obstacles remaining in their places during the time evolution. We conduct a detailed study about the statistics concerning the crossing time of particles, as well as the effects of the lateral transitions on the time required to the system reaches a state of complete geographic separation of species. The spatial effects of jamming are also studied by looking into the deformation of the concentration of particles in the two-dimensional corridor. Finally, we observe in our study the formation of patterns of lanes which reach the steady state regardless of the initial conditions used for the evolution. A similar result is also observed in real experiments involving charged colloids motion and simulations of pedestrian dynamics based on Langevin equations, when periodic boundary conditions are considered (particles counterflow in a ring symmetry). The results obtained through Monte Carlo simulations and numerical integrations are in good agreement with each other. However, differently from previous studies, the dynamics considered in this work is not Newton-based, and therefore, even artificial situations of self-propelled objects should be studied in this first-principles modeling.

Developing a new controllable lunar dust simulant: BHLD20

NASA Astrophysics Data System (ADS)

Sun, Hao; Yi, Min; Shen, Zhigang; Zhang, Xiaojing; Ma, Shulin

2017-07-01

Identifying and eliminating the negative effects of lunar dust are of great importance for future lunar exploration. Since the available lunar samples are limited, developing terrestrial lunar dust simulant becomes critical for the study of lunar dust problem. In this work, beyond the three existing lunar dust simulants: JSC-1Avf, NU-LHT-1D, and CLDS-i, we developed a new high-fidelity lunar dust simulant named as BHLD20. And we concluded a methodology that soil and dust simulants can be produced by variations in portions of the overall procedure, whereby the properties of the products can be controlled by adjusting the feedstock preparation and heating process. The key ingredients of our innovative preparation route include: (1) plagioclase, used as a major material in preparing all kinds of lunar dust simulants; (2) a muffle furnace, applied to expediently enrich the glass phase in feedstock, with the production of some composite particles; (3) a one-step sand-milling technique, employed for mass pulverization without wasting feedstock; and (4) a particle dispersant, utilized to prevent the agglomeration in lunar dust simulant and retain the real particle size. Research activities in the development of BHLD20 can help solve the lunar dust problem.

Solar wind interaction with Venus and Mars in a parallel hybrid code

NASA Astrophysics Data System (ADS)

Jarvinen, Riku; Sandroos, Arto

2013-04-01

We discuss the development and applications of a new parallel hybrid simulation, where ions are treated as particles and electrons as a charge-neutralizing fluid, for the interaction between the solar wind and Venus and Mars. The new simulation code under construction is based on the algorithm of the sequential global planetary hybrid model developed at the Finnish Meteorological Institute (FMI) and on the Corsair parallel simulation platform also developed at the FMI. The FMI's sequential hybrid model has been used for studies of plasma interactions of several unmagnetized and weakly magnetized celestial bodies for more than a decade. Especially, the model has been used to interpret in situ particle and magnetic field observations from plasma environments of Mars, Venus and Titan. Further, Corsair is an open source MPI (Message Passing Interface) particle and mesh simulation platform, mainly aimed for simulations of diffusive shock acceleration in solar corona and interplanetary space, but which is now also being extended for global planetary hybrid simulations. In this presentation we discuss challenges and strategies of parallelizing a legacy simulation code as well as possible applications and prospects of a scalable parallel hybrid model for the solar wind interactions of Venus and Mars.

Theoretical investigation on nanoparticle concentrations in optoelectrofluidic chip based on diffusion, convection, and migration

NASA Astrophysics Data System (ADS)

Hu, Sheng; Lv, Jiangtao; Si, Guangyuan

2016-10-01

A numerical model and simulation relative to an optoelectrofluidic chip has been presented in this article. Both dielectrophoretic and electroosmotic force attracting the nano-sized particles could be studied by the diffusion, convection, and migration equations. For the nano-sized particles, the protein with radius 3.6 nm is considered as the objective particle. The electroosmosis dependent upon applied frequency is calculated, which range 102 Hz from 108 Hz, and provides the much stronger force to enrich proteins than dielectrophoresis (DEP). Meanwhile, the induced light pattern size significantly affecting the concentration distribution is simulated. In this end, the concentration curve has verified that the optoelectrofluidic chip can be capable of manipulating and assembling the suspended submicron particles.

Dynamics and Solubility of He and CO 2 in Brine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, Tuan Anh; Tenney, Craig M.

2016-09-01

Molecular dynamics simulation was implemented using LAMMPS simulation package (1) to study the diffusivity of He 3 and CO 2 in NaCl aqueous solution. To simulate at infinite dilute gas concentration, we placed one He 3 or CO 2 molecule in an initial simulation box of 24x24x33Å 3 containing 512 water molecules and a certain number of NaCl molecules depending on the concentration. Initial configuration was set up by placing water, NaCl, and gas molecules into different regions in the simulation box. Calculating diffusion coefficient for one He or CO 2 molecule consistently yields poor results. To overcome this, formore » each simulation at specific conditions (i.e., temperature, pressure, and NaCl concentration), we conducted 50 simulations initiated from 50 different configurations. These configurations are obtained by performing the simulation starting from the initial configuration mentioned above in the NVE ensemble (i.e., constant number of particles, volume, and energy). for 100,000 time steps and collecting one configuration every 2,000 times step. The output temperature of this simulation is about 500K. The collected configurations were then equilibrated for 2ns in the NPT ensemble (i.e., constant number of particles, pressure, and temperature) followed by 9ns simulations in the NVT ensemble (i.e., constant number of particles, volume, and temperature). The time step is 1fs for all simulations.« less

Ups and Downs in the Ocean: Effects of Biofouling on Vertical Transport of Microplastics.

PubMed

Kooi, Merel; Nes, Egbert H van; Scheffer, Marten; Koelmans, Albert A

2017-07-18

Recent studies suggest size-selective removal of small plastic particles from the ocean surface, an observation that remains unexplained. We studied one of the hypotheses regarding this size-selective removal: the formation of a biofilm on the microplastics (biofouling). We developed the first theoretical model that is capable of simulating the effect of biofouling on the fate of microplastic. The model is based on settling, biofilm growth, and ocean depth profiles for light, water density, temperature, salinity, and viscosity. Using realistic parameters, the model simulates the vertical transport of small microplastic particles over time, and predicts that the particles either float, sink to the ocean floor, or oscillate vertically, depending on the size and density of the particle. The predicted size-dependent vertical movement of microplastic particles results in a maximum concentration at intermediate depths. Consequently, relatively low abundances of small particles are predicted at the ocean surface, while at the same time these small particles may never reach the ocean floor. Our results hint at the fate of "lost" plastic in the ocean, and provide a start for predicting risks of exposure to microplastics for potentially vulnerable species living at these depths.

Particle Acceleration, Magnetic Field Generation and Emission from Relativistic Jets and Supernova Remnants

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Hartmann, D. H.; Hardee, P.; Hededal, C.; Mizunno, Y.; Fishman, G. J.

2006-01-01

We performed numerical simulations of particle acceleration, magnetic field generation, and emission from shocks in order to understand the observed emission from relativistic jets and supernova remnants. The investigation involves the study of collisionless shocks, where the Weibel instability is responsible for particle acceleration as well as magnetic field generation. A 3-D relativistic particle-in-cell (RPIC) code has been used to investigate the shock processes in electron-positron plasmas. The evolution of theWeibe1 instability and its associated magnetic field generation and particle acceleration are studied with two different jet velocities (0 = 2,5 - slow, fast) corresponding to either outflows in supernova remnants or relativistic jets, such as those found in AGNs and microquasars. Slow jets have intrinsically different structures in both the generated magnetic fields and the accelerated particle spectrum. In particular, the jet head has a very weak magnetic field and the ambient electrons are strongly accelerated and dragged by the jet particles. The simulation results exhibit jitter radiation from inhomogeneous magnetic fields, generated by the Weibel instability, which has different spectral properties than standard synchrotron emission in a homogeneous magnetic field.

Simulation studies for the PANDA experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kopf, B.

2005-10-26

One main component of the planned Facility for Antiproton and Ion Research (FAIR) is the High Energy Storage Ring (HESR) at GSI, Darmstadt, which will provide cooled antiprotons with momenta between 1.5 and 15 GeV/c. The PANDA experiment will investigate p-barannihilations with internal hydrogen and nuclear targets. Due to the planned extensive physics program a multipurpose detector with nearly complete solid angle coverage, proper particle identification over a large momentum range, and high resolution calorimetry for neutral particles is required. For the optimization of the detector design simulation studies of several benchmark channels are in progress which are covering themore » most relevant physics topics. Some important simulation results are discussed here.« less

A Highly Parallelized Special-Purpose Computer for Many-Body Simulations with an Arbitrary Central Force: MD-GRAPE

NASA Astrophysics Data System (ADS)

Fukushige, Toshiyuki; Taiji, Makoto; Makino, Junichiro; Ebisuzaki, Toshikazu; Sugimoto, Daiichiro

1996-09-01

We have developed a parallel, pipelined special-purpose computer for N-body simulations, MD-GRAPE (for "GRAvity PipE"). In gravitational N- body simulations, almost all computing time is spent on the calculation of interactions between particles. GRAPE is specialized hardware to calculate these interactions. It is used with a general-purpose front-end computer that performs all calculations other than the force calculation. MD-GRAPE is the first parallel GRAPE that can calculate an arbitrary central force. A force different from a pure 1/r potential is necessary for N-body simulations with periodic boundary conditions using the Ewald or particle-particle/particle-mesh (P^3^M) method. MD-GRAPE accelerates the calculation of particle-particle force for these algorithms. An MD- GRAPE board has four MD chips and its peak performance is 4.2 GFLOPS. On an MD-GRAPE board, a cosmological N-body simulation takes 6O0(N/10^6^)^3/2^ s per step for the Ewald method, where N is the number of particles, and would take 24O(N/10^6^) s per step for the P^3^M method, in a uniform distribution of particles.

Advanced Multi-phase Flow CFD Model Development for Solid Rocket Motor Flowfield Analysis

NASA Technical Reports Server (NTRS)

Liaw, Paul; Chen, Yen-Sen

1995-01-01

A Navier-Stokes code, finite difference Navier-Stokes (FDNS), is used to analyze the complicated internal flowfield of the SRM (solid rocket motor) to explore the impacts due to the effects of chemical reaction, particle dynamics, and slag accumulation on the solid rocket motor (SRM). The particulate multi-phase flowfield with chemical reaction, particle evaporation, combustion, breakup, and agglomeration models are included in present study to obtain a better understanding of the SRM design. Finite rate chemistry model is applied to simulate the chemical reaction effects. Hermsen correlation model is used for the combustion simulation. The evaporation model introduced by Spalding is utilized to include the heat transfer from the particulate phase to the gase phase due to the evaporation of the particles. A correlation of the minimum particle size for breakup expressed in terms of the Al/Al2O3 surface tension and shear force was employed to simulate the breakup of particles. It is assumed that the breakup occurs when the Weber number exceeds 6. A simple L agglomeration model is used to investigate the particle agglomeration. However, due to the large computer memory requirements for the agglomeration model, only 2D cases are tested with the agglomeration model. The VOF (Volume of Fluid) method is employed to simulate the slag buildup in the aft-end cavity of the redesigned solid rocket motor (RSRM). Monte Carlo method is employed to calculate the turbulent dispersion effect of the particles. The flowfield analysis obtained using the FDNS code in the present research with finite rate chemical reaction, particle evaporation, combustion, breakup, agglomeration, and VOG models will provide a design guide for the potential improvement of the SRM including the use of materials and the shape of nozzle geometry such that a better performance of the SRM can be achieved. The simulation of the slag buildup in the aft-end cavity can assist the designer to improve the design of the RSRM geometry.

Generation mechanism of L-value dependence of oxygen flux enhancements during substorms

NASA Astrophysics Data System (ADS)

Nakayama, Y.; Ebihara, Y.; Tanaka, T.; Ohtani, S.; Gkioulidou, M.; Takahashi, K.; Kistler, L. M.; Kletzing, C.

2015-12-01

The Van Allen Probes Helium Oxygen Proton Electron (HOPE) instrument measures charged particles with an energy range from ~eV to ~ tens of keV. The observation shows that the energy flux of the particles increases inside the geosynchronous orbit during substorms. For some night-side events around the apogee, the energy flux of O+ ion enhances below ~10 keV at lower L shell, whereas the flux below ~8 keV sharply decreases at higher L shells. This structure of L-energy spectrogram of flux is observed only for the O+ ions. The purpose of this study is to investigate the generation mechanism of the structure by using numerical simulations. We utilized the global MHD simulation developed by Tanaka et al (2010, JGR) to simulate the electric and magnetic fields during substorms. We performed test particle simulation under the electric and magnetic fields by applying the same model introduced by Nakayama et al. (2015, JGR). In the test particle simulation each test particle carries the real number of particles in accordance with the Liouville theorem. Using the real number of particles, we reconstructed 6-dimensional phase space density and differential flux of O+ ions in the inner magnetosphere. We obtained the following results. (1) Just after the substorm onset, the dawn-to-dusk electric field is enhanced to ~ 20 mV/m in the night side tail region at L > 7. (2) The O+ ions are accelerated and transported to the inner region (L > ~5.5) by the large-amplitude electric field. (3) The reconstructed L-energy spectrogram shows a similar structure to the Van Allen Probes observation. (4) The difference in the flux enhancement between at lower L shell and higher L shells is due to two distinct acceleration processes: adiabatic and non-adiabatic. We will discuss the relationship between the particle acceleration and the structure of L-energy spectrogram of flux enhancement in detail.

Simulations of Instabilities in Tidal Tails

NASA Astrophysics Data System (ADS)

Comparetta, Justin N.; Quillen, A. C.

2010-05-01

We use graphics cards to run a hybrid test particle/N-body simulation to integrate 4 million massless particle trajectories within fully self-consistent N-body simulations of 128,000 - 256,000 particles. The number of massless particles allows us to resolve fine structure in the spatial distribution and phase space of a dwarf galaxy that is disrupted in the tidal field of a Milky Way type galaxy. The tidal tails exhibit clumping or a smoke-like appearance. By running simulations with different satellite particle mass, number of massive vs massless particles and with and without a galaxy disk, we have determined that the instabilities are not due to numerical noise or shocking as the satellite passes through the disk of the Galaxy. The instability is possibly a result of self-gravity which indicates it may be due to Jeans instabilities. Simulations involving different halo particle mass may suggest limitations on dark matter halo substructure. We find that the instabilities are visible in velocity space as well as real space and thus could be identified from velocity surveys as well as number counts.

A quasi-molecular dynamics simulation study on the effect of particles collisions in pulsed-laser desorption

NASA Astrophysics Data System (ADS)

Xinyu-Tan; Duanming-Zhang; Shengqin-Feng; Li, Zhi-hua; Li, Guan; Li, Li; Dan, Liu

2006-05-01

The dynamics characteristic and effect of atoms and particulates ejected from the surface generated by nanosecond pulsed-laser ablation are very important. In this work, based on the consideration of the inelasticity and non-uniformity of the plasma particles thermally desorbed from a plane surface into vacuum induced by nanosecond laser ablation, the one-dimensional particles flow is studied on the basis of a quasi-molecular dynamics (QMD) simulation. It is assumed that atoms and particulates ejected from the surface of a target have a Maxwell velocity distribution corresponding to the surface temperature. Particles collisions in the ablation plume. The particles mass is continuous and satisfies fractal theory distribution. Meanwhile, the particles are inelastic. Our results show that inelasticity and non-uniformity strongly affect the dynamics behavior of the particles flow. Along with the decrease of restitution coefficient e and increase of fractional dimension D, velocity distributions of plasma particles system all deviate from the initial Gaussian distribution. The increasing of dissipation energy ΔE leads to density distribution clusterized and closed up to the center mass. Predictions of the particles action based on the proposed fractal and inelasticity model are found to be in agreement with the experimental observation. This verifies the validity of the present model for the dynamics behavior of pulsed-laser-induced particles flow.

The many-body Wigner Monte Carlo method for time-dependent ab-initio quantum simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellier, J.M., E-mail: jeanmichel.sellier@parallel.bas.bg; Dimov, I.

2014-09-15

The aim of ab-initio approaches is the simulation of many-body quantum systems from the first principles of quantum mechanics. These methods are traditionally based on the many-body Schrödinger equation which represents an incredible mathematical challenge. In this paper, we introduce the many-body Wigner Monte Carlo method in the context of distinguishable particles and in the absence of spin-dependent effects. Despite these restrictions, the method has several advantages. First of all, the Wigner formalism is intuitive, as it is based on the concept of a quasi-distribution function. Secondly, the Monte Carlo numerical approach allows scalability on parallel machines that is practicallymore » unachievable by means of other techniques based on finite difference or finite element methods. Finally, this method allows time-dependent ab-initio simulations of strongly correlated quantum systems. In order to validate our many-body Wigner Monte Carlo method, as a case study we simulate a relatively simple system consisting of two particles in several different situations. We first start from two non-interacting free Gaussian wave packets. We, then, proceed with the inclusion of an external potential barrier, and we conclude by simulating two entangled (i.e. correlated) particles. The results show how, in the case of negligible spin-dependent effects, the many-body Wigner Monte Carlo method provides an efficient and reliable tool to study the time-dependent evolution of quantum systems composed of distinguishable particles.« less

Dredging for dilution: A simulation based case study in a Tidal River.

PubMed

Bilgili, Ata; Proehl, Jeffrey A; Swift, M Robinson

2016-02-01

A 2-D hydrodynamic finite element model with a Lagrangian particle module is used to investigate the effects of dredging on the hydrodynamics and the horizontal dilution of pollutant particles originating from a wastewater treatment facility (WWTF) in tidal Oyster River in New Hampshire, USA. The model is driven by the semi-diurnal (M2) tidal component and includes the effect of flooding and drying of riverine mud flats. The particle tracking method consists of tidal advection plus a horizontal random walk model of sub-grid scale turbulent processes. Our approach is to perform continuous pollutant particle releases from the outfall, simulating three different scenarios: a base-case representing the present conditions and two different dredged channel/outfall location configurations. Hydrodynamics are investigated in an Eulerian framework and Lagrangian particle dilution improvement ratios are calculated for all cases. Results show that the simulated hydrodynamics are consistent with observed conditions. Eulerian and Lagrangian residuals predict an outward path suggesting flushing of pollutants on longer (>M2) time scales. Simulated dilution maps show that, in addition to dredging, the relocation of the WWTF outfall into the dredged main channel is required for increased dilution performance. The methodology presented here can be applied to similar managerial problems in all similar systems worldwide with relatively little effort, with the combination of Lagrangian and Eulerian methods working together towards a better solution. The statistical significance brought into methodology, by using a large number of particles (16000 in this case), is to be emphasized, especially with the growing number of networked parallel computer clusters worldwide. This paper improves on the study presented in Bilgili et al., 2006b, by adding an Eulerian analysis. Copyright © 2015 Elsevier Ltd. All rights reserved.

Pressure calculation in hybrid particle-field simulations

NASA Astrophysics Data System (ADS)

Milano, Giuseppe; Kawakatsu, Toshihiro

2010-12-01

In the framework of a recently developed scheme for a hybrid particle-field simulation techniques where self-consistent field (SCF) theory and particle models (molecular dynamics) are combined [J. Chem. Phys. 130, 214106 (2009)], we developed a general formulation for the calculation of instantaneous pressure and stress tensor. The expressions have been derived from statistical mechanical definition of the pressure starting from the expression for the free energy functional in the SCF theory. An implementation of the derived formulation suitable for hybrid particle-field molecular dynamics-self-consistent field simulations is described. A series of test simulations on model systems are reported comparing the calculated pressure with those obtained from standard molecular dynamics simulations based on pair potentials.

Influence of permeability on nanoscale zero-valent iron particle transport in saturated homogeneous and heterogeneous porous media.

PubMed

Strutz, Tessa J; Hornbruch, Götz; Dahmke, Andreas; Köber, Ralf

2016-09-01

Nanoscale zero-valent iron (NZVI) particles can be used for in situ groundwater remediation. The spatial particle distribution plays a very important role in successful and efficient remediation, especially in heterogeneous systems. Initial sand permeability (k 0) influences on spatial particle distributions were investigated and quantified in homogeneous and heterogeneous systems within the presented study. Four homogeneously filled column experiments and a heterogeneously filled tank experiment, using different median sand grain diameters (d 50), were performed to determine if NZVI particles were transported into finer sand where contaminants could be trapped. More NZVI particle retention, less particle transport, and faster decrease in k were observed in the column studies using finer sands than in those using coarser sands, reflecting a function of k 0. In heterogeneous media, NZVI particles were initially transported and deposited in coarse sand areas. Increasing the retained NZVI mass (decreasing k in particle deposition areas) caused NZVI particles to also be transported into finer sand areas, forming an area with a relatively homogeneous particle distribution and converged k values despite the different grain sizes present. The deposited-particle surface area contribution to the increasing of the matrix surface area (θ) was one to two orders of magnitude higher for finer than coarser sand. The dependency of θ on d 50 presumably affects simulated k changes and NZVI distributions in numerical simulations of NZVI injections into heterogeneous aquifers. The results implied that NZVI can in principle also penetrate finer layers.

Particle-in-cell/accelerator code for space-charge dominated beam simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

2012-05-08

Warp is a multidimensional discrete-particle beam simulation program designed to be applicable where the beam space-charge is non-negligible or dominant. It is being developed in a collaboration among LLNL, LBNL and the University of Maryland. It was originally designed and optimized for heave ion fusion accelerator physics studies, but has received use in a broader range of applications, including for example laser wakefield accelerators, e-cloud studies in high enery accelerators, particle traps and other areas. At present it incorporates 3-D, axisymmetric (r,z) planar (x-z) and transverse slice (x,y) descriptions, with both electrostatic and electro-magnetic fields, and a beam envelope model.more » The code is guilt atop the Python interpreter language.« less

shock driven instability of a multi-phase particle-gas system

NASA Astrophysics Data System (ADS)

McFarland, Jacob; Black, Wolfgang; Dahal, Jeevan; Morgan, Brandon

2015-11-01

A computational study of a shock driven instability of a multiphse particle-gas system is presented. This instability can evolve in a similar fashion to the Richtmyer-Meshkov (RM) instability, but has addition parameters to be considered. Particle relaxation times, and density differences of the gas and particle-gas system can be adjusted to produce results which are different from the classical RM instability. We will show simulation results from the Ares code, developed at Lawrence Livermore National Laboratory, which uses a particle-in-cell approach to study the effects of the particle-gas system parameters. Mixing parameters will be presented to highlight the suppression of circulation and gas mixing by the particle phase.

Foaming in simulated radioactive waste.

PubMed

Bindal, S K; Nikolov, A D; Wasan, D T; Lambert, D P; Koopman, D C

2001-10-01

Radioactive waste treatment process usually involves concentration of radionuclides before waste can be immobilized by storing it in stable solid form. Foaming is observed at various stages of waste processing like SRAT (sludge receipt and adjustment tank) and melter operations. This kind of foaming greatly limits the process efficiency. The foam encountered can be characterized as a three-phase foam that incorporates finely divided solids (colloidal particles). The solid particles stabilize foaminess in two ways: by adsorption of biphilic particles at the surfaces of foam lamella and by layering of particles trapped inside the foam lamella. During bubble generation and rise, solid particles organize themselves into a layered structure due to confinement inside the foam lamella, and this structure provides a barrier against the coalescence of the bubbles, thereby causing foaming. Our novel capillary force balance apparatus was used to examine the particle-particle interactions, which affect particle layer formation in the foam lamella. Moreover, foaminess shows a maximum with increasing solid particle concentration. To explain the maximum in foaminess, a study was carried out on the simulated sludge, a non-radioactive simulant of the radioactive waste sludge at SRS, to identify the parameters that affect the foaming in a system characterized by the absence of surface-active agents. This three-phase foam does not show any foam stability unlike surfactant-stabilized foam. The parameters investigated were solid particle concentration, heating flux, and electrolyte concentration. The maximum in foaminess was found to be a net result of two countereffects that arise due to particle-particle interactions: structural stabilization and depletion destabilization. It was found that higher electrolyte concentration causes a reduction in foaminess and leads to a smaller bubble size. Higher heating fluxes lead to greater foaminess due to an increased rate of foam lamella generation in the sludge system.

Comet 209P/LINEAR and the associated Camelopardalids meteor shower

NASA Astrophysics Data System (ADS)

Ye, Q.; Hui, M.; Wiegert, P.; Campbell-Brown, M.; Brown, P.; Weryk, R.

2014-07-01

Previous studies have suggested that comet 209P/LINEAR may produce strong meteor activity on the Earth on 2014 May 24. Here we present our observations and simulations prior to the event. We reanalyze the optical observations of P/LINEAR obtained during its 2009 apparition to model the corresponding meteor stream. We find that the comet is relatively depleted in dust production, with Afρ at 1-cm level within eight months around its perihelion. A syndyne simulation shows that the optical cometary tail is dominated by larger particles with β˜0.003. Numerical simulation of the cometary dust trails confirms the arrival of particles on 2014 May 24 from some of the 1798--1979 trails, with nominal radiant in the constellation of Camelopardalis. Given that the comet is found to be depleted in dust production, we concluded that a meteor storm may be unlikely. However, our simulation also shows that the size distribution of the arrived particles is skewed strongly towards larger particles, which, coupling with the result of the syndyne simulation, suggested that the event (if detectable) may be dominated by bright meteors. Preliminary results from the observations of P/LINEAR during its 2014 apparition as well as the Camelopardalids meteor shower will also be presented.

A NUMERICAL SIMULATION OF COSMIC RAY MODULATION NEAR THE HELIOPAUSE. II. SOME PHYSICAL INSIGHTS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Luo, Xi; Feng, Xueshang; Potgieter, Marius S.

Cosmic ray (CR) transport near the heliopause (HP) is studied using a hybrid transport model, with the parameters constrained by observations from the Voyager 1 spacecraft. We simulate the CR radial flux along different directions in the heliosphere. There is no well-defined thin layer between the solar wind region and the interstellar region along the tail and polar directions of the heliosphere. By analyzing the radial flux curve along the direction of Voyager 2 , together with its trajectory information, the crossing time of the HP by Voyager 2 is predicted to be in 2017.14. We simulate the CR radialmore » flux for different energy values along the direction of Voyager 1 . We find that there is only a modest modulation region of about 10 au wide beyond the HP, so that Voyager 1 observing the Local Interstellar Spectra is justified in numerical modeling. We analyze the heliospheric exit information of pseudo-particles in our stochastic numerical (time-backward) method, conjecturing that they represent the behavior of CR particles, and we find that pseudo-particles that have been traced from the nose region exit in the tail region. This implies that many CR particles diffuse directly from the heliospheric tail region to the nose region near the HP. In addition, when pseudo-particles were traced from the Local Interstellar Medium (LISM), it is found that their exit location (entrance for real particles) from the simulation domain is along the prescribed Interstellar Magnetic Field direction. This indicates that parallel diffusion dominates CR particle transport in the LISM.« less

Numerical and experimental approaches to simulate soil clogging in porous media

NASA Astrophysics Data System (ADS)

Kanarska, Yuliya; LLNL Team

2012-11-01

Failure of a dam by erosion ranks among the most serious accidents in civil engineering. The best way to prevent internal erosion is using adequate granular filters in the transition areas where important hydraulic gradients can appear. In case of cracking and erosion, if the filter is capable of retaining the eroded particles, the crack will seal and the dam safety will be ensured. A finite element numerical solution of the Navier-Stokes equations for fluid flow together with Lagrange multiplier technique for solid particles was applied to the simulation of soil filtration. The numerical approach was validated through comparison of numerical simulations with the experimental results of base soil particle clogging in the filter layers performed at ERDC. The numerical simulation correctly predicted flow and pressure decay due to particle clogging. The base soil particle distribution was almost identical to those measured in the laboratory experiment. To get more precise understanding of the soil transport in granular filters we investigated sensitivity of particle clogging mechanisms to various aspects such as particle size ration, the amplitude of hydraulic gradient, particle concentration and contact properties. By averaging the results derived from the grain-scale simulations, we investigated how those factors affect the semi-empirical multiphase model parameters in the large-scale simulation tool. The Department of Homeland Security Science and Technology Directorate provided funding for this research.

Electrokinetic motion of a spherical micro particle at an oil-water interface in microchannel.

PubMed

Wang, Chengfa; Li, Mengqi; Song, Yongxin; Pan, Xinxiang; Li, Dongqing

2018-03-01

The electrokinetic motion of a negatively charged spherical particle at an oil-water interface in a microchannel is numerically investigated and analyzed in this paper. A three-dimensional (3D) transient numerical model is developed to simulate the particle electrokinetic motion. The channel wall, the surface of the particle and the oil-water interface are all considered negatively charged. The effects of the direct current (DC) electric field, the zeta potentials of the particle-water interface and the oil-water interface, and the dynamic viscosity ratio of oil to water on the velocity of the particle are studied in this paper. In addition, the influences of the particle size are also discussed. The simulation results show that the micro-particle with a small value of negative zeta potential moves in the same direction of the external electric field. However, if the zeta potential value of the particle-water interface is large enough, the moving direction of the particle is opposite to that of the electric field. The velocity of the particle at the interface increases with the increase in the electric field strength and the particle size, but decreases with the increase in the dynamic viscosity ratio of oil to water, and the absolute value of the negative zeta potentials of both the particle-water interface and the oil-water interface. This work is the first numerical study of the electrokinetic motion of a charged particle at an oil-water interface in a microchannel. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Momentum balance and stresses in a suspension of spherical particles in a plane Couette flow

NASA Astrophysics Data System (ADS)

Rahmani, Mona; Hammouti, Abdelkader; Wachs, Anthony

2018-04-01

Non-Brownian suspension of monodisperse spherical particles, with volume fractions ranging between ϕ = 0.05 and 0.38 and particle Reynolds numbers ranging between Rep = 0.002 and 20, in plane Couette shear flows is investigated using three-dimensional particle-resolved numerical simulations. We examine the effects of volume fraction and particle Reynolds number on the macroscopic and microscopic stresses in the fluid phase. The effective viscosity of the suspension is in a good agreement with the previous empirical and experimental studies. At Rep = 20, however, the effective viscosity increases significantly compared to the lower particle Reynolds number simulations in the Stokes flow regime. Examining the stresses over the depth of the Couette gap reveals that this increase in wall shear stresses at high particle Reynolds numbers is mainly due to the significantly higher particle phase stress contributions. Next, we examine the momentum balance in the fluid and particle phase for different regimes to assess the significance of particle/particle interaction and fluid and particle inertia. At the highest particle Reynolds number and volume fraction, the particle inertia plays a dominant role in the momentum balance and the fluid inertia is non-negligible, while the short-lived contact forces are negligible compared to these effects. For all other regimes, the fluid inertia is negligible, but the particle inertia and contact forces are important in the momentum balance. Reynolds stresses originated from velocity fluctuations do not contribute significantly to the suspension stresses in any of the regimes we have studied, while the reduction in the shear-induced particle rotation can be a reason for higher wall shear stress at Rep = 20. Finally, we study the kinematics of particles, including their velocity fluctuations, rotation, and diffusion over the depth of the Couette gap. The particle diffusion coefficients in the cross flow direction exhibit an abrupt increase at Rep = 20.

Degradation of experimental composite materials and in vitro wear simulation

NASA Astrophysics Data System (ADS)

Givan, Daniel Allen

2001-12-01

The material, mechanical, and clinical aspects of surface degradation of resin composite dental restorative materials by in vitro wear simulation continues to be an area of active research. To investigate wear mechanisms, a series of experimental resin composites with variable and controlled filler particle shape and loading were studied by in vitro wear simulation. The current investigation utilized a simulation that isolated the wear environment, entrapped high and low modulus debris, and evaluated the process including machine and fluid flow dynamics. The degradation was significantly affected by filler particle shape and less by particle loading. The spherical particle composites demonstrated wear loss profiles suggesting an optimized filler loading may exist. This was also demonstrated by the trends in the mechanical properties. Very little difference in magnitude was noted for the wear of irregular particle composites as a function of particulate size; and as a group they were more wear resistant than spherical particle composites. This was the result of different mechanisms of wear that were correlated with the three-dimensional particle shape. The abrasive effects of the aggregate particles and the polymeric stabilization of the irregular shape versus the destabilization and "plucking" of the spherical particles resulted in an unprotected matrix that accounted for significantly greater wear of spherical composite. A model and analysis was developed to explain the events associated with the progressive material wear loss. The initial phase was explained by fatigue-assisted microcracking and loss of material segments in a zone of high stress immediately beneath a point of high stress contact. The early phase was characterized by the development of a small facet primarily by fatigue-assisted microcracking. Although the translation effects were minimal, some three-body and initial two-body wear events were also present. In the late phases, the abrasive effects of the debris aggregate predominated the wear process. The non-linear rate of wear loss was accelerated as the facet deepened. Physical effects, such as thermal fatigue, and chemical effects were less important but contributed to the degradation process. This study provides new insight into the role(s) of high modulus third body debris in the wear of dental composites.

Estimation of heat transfer coefficients for biomass particles by direct numerical simulation using microstructured particle models in the Laminar regime

DOE PAGES

Pecha, M. Brennan; Garcia-Perez, Manuel; Foust, Thomas D.; ...

2016-11-08

Here, direct numerical simulation of convective heat transfer from hot gas to isolated biomass particle models with realistic morphology and explicit microstructure was performed over a range of conditions with laminar flow of hot gas (500 degrees C). Steady-state results demonstrated that convective interfacial heat transfer is dependent on the wood species. The computed heat transfer coefficients were shown to vary between the pine and aspen models by nearly 20%. These differences are attributed to the species-specific variations in the exterior surface morphology of the biomass particles. We also quantify variations in heat transfer experienced by the particle when positionedmore » in different orientations with respect to the direction of fluid flow. These results are compared to previously reported heat transfer coefficient correlations in the range of 0.1 < Pr < 1.5 and 10 < Re < 500. Comparison of these simulation results to correlations commonly used in the literature (Gunn, Ranz-Marshall, and Bird-Stewart-Lightfoot) shows that the Ranz-Marshall (sphere) correlation gave the closest h values to our steady-state simulations for both wood species, though no existing correlation was within 20% of both species at all conditions studied. In general, this work exemplifies the fact that all biomass feedstocks are not created equal, and that their species-specific characteristics must be appreciated in order to facilitate accurate simulations of conversion processes.« less

Estimation of heat transfer coefficients for biomass particles by direct numerical simulation using microstructured particle models in the Laminar regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pecha, M. Brennan; Garcia-Perez, Manuel; Foust, Thomas D.

Here, direct numerical simulation of convective heat transfer from hot gas to isolated biomass particle models with realistic morphology and explicit microstructure was performed over a range of conditions with laminar flow of hot gas (500 degrees C). Steady-state results demonstrated that convective interfacial heat transfer is dependent on the wood species. The computed heat transfer coefficients were shown to vary between the pine and aspen models by nearly 20%. These differences are attributed to the species-specific variations in the exterior surface morphology of the biomass particles. We also quantify variations in heat transfer experienced by the particle when positionedmore » in different orientations with respect to the direction of fluid flow. These results are compared to previously reported heat transfer coefficient correlations in the range of 0.1 < Pr < 1.5 and 10 < Re < 500. Comparison of these simulation results to correlations commonly used in the literature (Gunn, Ranz-Marshall, and Bird-Stewart-Lightfoot) shows that the Ranz-Marshall (sphere) correlation gave the closest h values to our steady-state simulations for both wood species, though no existing correlation was within 20% of both species at all conditions studied. In general, this work exemplifies the fact that all biomass feedstocks are not created equal, and that their species-specific characteristics must be appreciated in order to facilitate accurate simulations of conversion processes.« less

Water uptake coefficients and deliquescence of NaCl nanoparticles at atmospheric relative humidities from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Bahadur, Ranjit; Russell, Lynn M.

2008-09-01

Deliquescence properties of sodium chloride are size dependent for particles smaller than 100 nm. Molecular dynamics (MD) simulations are used to determine deliquescence relative humidity (DRH) for particles in this size range by modeling idealized particles in contact with humid air. Constant humidity conditions are simulated by inclusion of a liquid reservoir of NaCl solution in contact with the vapor phase, which acts as a source of water molecules as uptake by the nanoparticle proceeds. DRH is bounded between the minimum humidity at which sustained water accumulation is observed at the particle surface and the maximum humidity at which water accumulation is not observed. Complete formation of a liquid layer is not observed due to computational limitations. The DRH determined increases with decreasing particle diameter, rising to between 91% and 93% for a 2.2 nm particle and between 81% and 85% for an 11 nm particle, higher than the 75% expected for particles larger than 100 nm. The simulated size dependence of DRH agrees well with predictions from bulk thermodynamic models and appears to converge with measurements for sizes larger than 10 nm. Complete deliquescence of nanoparticles in the 2-11 nm size range requires between 1 and 100 μs, exceeding the available computational resources for this study. Water uptake coefficients are near 0.1 with a negligible contribution from diffusion effects. Planar uptake coefficients decrease from 0.41 to 0.09 with increasing fractional water coverage from 0.002 to 1, showing a linear dependence on the logarithm of the coverage fraction with a slope of -0.08+/-0.01 (representing the effect of solvation). Particle uptake coefficients increase from 0.13 at 11 nm to 0.65 at 2.2 nm, showing a linear dependence on the logarithm of the edge fraction (which is a function of diameter) with a slope of 0.74+/-0.04 (representing larger edge effects in smaller particles).

The attachment of α -synuclein to a fiber: A coarse-grain approach

NASA Astrophysics Data System (ADS)

Ilie, Ioana M.; den Otter, Wouter K.; Briels, Wim J.

2017-03-01

We present simulations of the amyloidogenic core of α-synuclein, the protein causing Parkinson's disease, as a short chain of coarse-grain patchy particles. Each particle represents a sequence of about a dozen amino acids. The fluctuating secondary structure of this intrinsically disordered protein is modelled by dynamic variations of the shape and interaction characteristics of the patchy particles, ranging from spherical with weak isotropic attractions for the disordered state to spherocylindrical with strong directional interactions for a β-sheet. Flexible linkers between the particles enable sampling of the tertiary structure. This novel model is applied here to study the growth of an amyloid fibril, by calculating the free energy profile of a protein attaching to the end of a fibril. The simulation results suggest that the attaching protein readily becomes trapped in a mis-folded state, thereby inhibiting further growth of the fibril until the protein has readjusted to conform to the fibril structure, in line with experimental findings and previous simulations on small fragments of other proteins.

Study on effective thermal conductivity of silicone/phosphor composite and its size effect by Lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Li, Lan; Zheng, Huai; Yuan, Chao; Hu, Run; Luo, Xiaobing

2016-12-01

The silicone/phosphor composite is widely used in light emitting diode (LED) packaging. The composite thermal properties, especially the effective thermal conductivity, strongly influence the LED performance. In this paper, a lattice Boltzmann model was presented to predict the silicone/phosphor composite effective thermal conductivity. Based on the present lattice Boltzmann model, a random generation method was established to describe the phosphor particle distribution in composite. Benchmarks were conducted by comparing the simulation results with theoretical solutions for simple cases. Then the model was applied to analyze the effective thermal conductivity of the silicone/phosphor composite and its size effect. The deviations between simulation and experimental results are <7 %, when the phosphor volume fraction varies from 0.038 to 0.45. The simulation results also indicate that effective thermal conductivity of the composite with larger particles is higher than that with small particles at the same volume fraction. While mixing these two sizes of phosphor particles provides an extra enhancement for the effective thermal conductivity.

A stochastic vortex structure method for interacting particles in turbulent shear flows

NASA Astrophysics Data System (ADS)

Dizaji, Farzad F.; Marshall, Jeffrey S.; Grant, John R.

2018-01-01

In a recent study, we have proposed a new synthetic turbulence method based on stochastic vortex structures (SVSs), and we have demonstrated that this method can accurately predict particle transport, collision, and agglomeration in homogeneous, isotropic turbulence in comparison to direct numerical simulation results. The current paper extends the SVS method to non-homogeneous, anisotropic turbulence. The key element of this extension is a new inversion procedure, by which the vortex initial orientation can be set so as to generate a prescribed Reynolds stress field. After validating this inversion procedure for simple problems, we apply the SVS method to the problem of interacting particle transport by a turbulent planar jet. Measures of the turbulent flow and of particle dispersion, clustering, and collision obtained by the new SVS simulations are shown to compare well with direct numerical simulation results. The influence of different numerical parameters, such as number of vortices and vortex lifetime, on the accuracy of the SVS predictions is also examined.

Electron heating in quasi-perpendicular shocks - A Monte Carlo simulation

NASA Technical Reports Server (NTRS)

Veltri, Pierluigi; Mangeney, Andre; Scudder, Jack D.

1990-01-01

To study the problem of electron heating in quasi-perpendicular shocks, under the combined effects of 'reversible' motion, in the shock electric potential and magnetic field, and wave-particle interactions a diffusion equation was derived, in the drift (adiabatic) approximation and it was solved by using a Monte Carlo method. The results show that most of the observations can be explained within this framework. The simulation has also definitively shown that the electron parallel temperature is determined by the dc electromagnetic field and not by any wave particle induced heating. Wave-particle interactions are effective in smoothing out the large gradients in phase space produced by the 'reversible' motion of the electrons, thus producing a 'cooling' of the electrons. Some constraints on the wave-particle interaction process may be obtained from a detailed comparison between the simulation and observations. In particular, it appears that the adiabatic approximation must be violated in order to explain the observed evolution of the perpendicular temperature.

Study of Particle Rotation Effect in Gas-Solid Flows using Direct Numerical Simulation with a Lattice Boltzmann Method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kwon, Kyung; Fan, Liang-Shih; Zhou, Qiang

A new and efficient direct numerical method with second-order convergence accuracy was developed for fully resolved simulations of incompressible viscous flows laden with rigid particles. The method combines the state-of-the-art immersed boundary method (IBM), the multi-direct forcing method, and the lattice Boltzmann method (LBM). First, the multi-direct forcing method is adopted in the improved IBM to better approximate the no-slip/no-penetration (ns/np) condition on the surface of particles. Second, a slight retraction of the Lagrangian grid from the surface towards the interior of particles with a fraction of the Eulerian grid spacing helps increase the convergence accuracy of the method. Anmore » over-relaxation technique in the procedure of multi-direct forcing method and the classical fourth order Runge-Kutta scheme in the coupled fluid-particle interaction were applied. The use of the classical fourth order Runge-Kutta scheme helps the overall IB-LBM achieve the second order accuracy and provides more accurate predictions of the translational and rotational motion of particles. The preexistent code with the first-order convergence rate is updated so that the updated new code can resolve the translational and rotational motion of particles with the second-order convergence rate. The updated code has been validated with several benchmark applications. The efficiency of IBM and thus the efficiency of IB-LBM were improved by reducing the number of the Lagragian markers on particles by using a new formula for the number of Lagrangian markers on particle surfaces. The immersed boundary-lattice Boltzmann method (IBLBM) has been shown to predict correctly the angular velocity of a particle. Prior to examining drag force exerted on a cluster of particles, the updated IB-LBM code along with the new formula for the number of Lagrangian markers has been further validated by solving several theoretical problems. Moreover, the unsteadiness of the drag force is examined when a fluid is accelerated from rest by a constant average pressure gradient toward a steady Stokes flow. The simulation results agree well with the theories for the short- and long-time behavior of the drag force. Flows through non-rotational and rotational spheres in simple cubic arrays and random arrays are simulated over the entire range of packing fractions, and both low and moderate particle Reynolds numbers to compare the simulated results with the literature results and develop a new drag force formula, a new lift force formula, and a new torque formula. Random arrays of solid particles in fluids are generated with Monte Carlo procedure and Zinchenko's method to avoid crystallization of solid particles over high solid volume fractions. A new drag force formula was developed with extensive simulated results to be closely applicable to real processes over the entire range of packing fractions and both low and moderate particle Reynolds numbers. The simulation results indicate that the drag force is barely affected by rotational Reynolds numbers. Drag force is basically unchanged as the angle of the rotating axis varies.« less

Application of particle splitting method for both hydrostatic and hydrodynamic cases in SPH

NASA Astrophysics Data System (ADS)

Liu, W. T.; Sun, P. N.; Ming, F. R.; Zhang, A. M.

2018-01-01

Smoothed particle hydrodynamics (SPH) method with numerical diffusive terms shows satisfactory stability and accuracy in some violent fluid-solid interaction problems. However, in most simulations, uniform particle distributions are used and the multi-resolution, which can obviously improve the local accuracy and the overall computational efficiency, has seldom been applied. In this paper, a dynamic particle splitting method is applied and it allows for the simulation of both hydrostatic and hydrodynamic problems. The splitting algorithm is that, when a coarse (mother) particle enters the splitting region, it will be split into four daughter particles, which inherit the physical parameters of the mother particle. In the particle splitting process, conservations of mass, momentum and energy are ensured. Based on the error analysis, the splitting technique is designed to allow the optimal accuracy at the interface between the coarse and refined particles and this is particularly important in the simulation of hydrostatic cases. Finally, the scheme is validated by five basic cases, which demonstrate that the present SPH model with a particle splitting technique is of high accuracy and efficiency and is capable for the simulation of a wide range of hydrodynamic problems.

Simulated and measured neutron/gamma light output distribution for poly-energetic neutron/gamma sources

NASA Astrophysics Data System (ADS)

Hosseini, S. A.; Zangian, M.; Aghabozorgi, S.

2018-03-01

In the present paper, the light output distribution due to poly-energetic neutron/gamma (neutron or gamma) source was calculated using the developed MCNPX-ESUT-PE (MCNPX-Energy engineering of Sharif University of Technology-Poly Energetic version) computational code. The simulation of light output distribution includes the modeling of the particle transport, the calculation of scintillation photons induced by charged particles, simulation of the scintillation photon transport and considering the light resolution obtained from the experiment. The developed computational code is able to simulate the light output distribution due to any neutron/gamma source. In the experimental step of the present study, the neutron-gamma discrimination based on the light output distribution was performed using the zero crossing method. As a case study, 241Am-9Be source was considered and the simulated and measured neutron/gamma light output distributions were compared. There is an acceptable agreement between the discriminated neutron/gamma light output distributions obtained from the simulation and experiment.

Combined Experimental and Numerical Simulations of Thermal Barrier Coated Turbine Blades Erosion

NASA Technical Reports Server (NTRS)

Hamed, Awate; Tabakoff, Widen; Swar, Rohan; Shin, Dongyun; Woggon, Nthanial; Miller, Robert

2013-01-01

A combined experimental and computational study was conducted to investigate the erosion of thermal barrier coated (TBC) blade surfaces by alumina particles ingestion in a single stage turbine. In the experimental investigation, tests of particle surface interactions were performed in specially designed tunnels to determine the erosion rates and particle restitution characteristics under different impact conditions. The experimental results show that the erosion rates increase with increased impingement angle, impact velocity and temperature. In the computational simulations, an Euler-Lagrangian two stage approach is used in obtaining numerical solutions to the three-dimensional compressible Reynolds Averaged Navier-Stokes equations and the particles equations of motion in each blade passage reference frame. User defined functions (UDF) were developed to represent experimentally-based correlations for particle surface interaction models which were employed in the three-dimensional particle trajectory simulations to determine the particle rebound characteristics after each surface impact. The experimentally based erosion UDF model was used to predict the TBC erosion rates on the turbine blade surfaces based on the computed statistical data of the particles impact locations, velocities and angles relative to the blade surface. Computational results are presented for the predicted TBC blade erosion in a single stage commercial APU turbine, for a NASA designed automotive turbine, and for the NASA turbine scaled for modern rotorcraft operating conditions. The erosion patterns in the turbines are discussed for uniform particle ingestion and for particle ingestion concentrated in the inner and outer 5 percent of the stator blade span representing the flow cooling the combustor liner.

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

NASA Astrophysics Data System (ADS)

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.

Radiation-induced rotation of small celestial bodies

NASA Technical Reports Server (NTRS)

Misconi, N. Y.; Oliver, John; Mzariegos, Roberto

1992-01-01

The rotation was studied of particles in a simulated space environment via a technique known as Laser Particle Levitation. The combination of both a high vacuum and optical laser levitation to negate the effects of Earth's gravity, simulate the space environment. The rotation mechanism under study is known as the 'Windmill Effect,' which is a spin mechanism that suggests that the interaction of the photon field from a star with the surface irregularities of cosmic dust will cause them to spin due to the imbalance in the directionality of the scattered photons which necessitates a non-zero angular momentum. This conclusion is based on the random nature of the orientation of the sites of surface irregularities. The general object is to study the behavior of particles in orbits around the Earth, both natural and man made, as well as interplanetary and circumstellar particles. To meet this objective, an apparatus was constructed which was designed to allow optical levitation in a vacuum.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Zuwei; Zhao, Haibo, E-mail: klinsmannzhb@163.com; Zheng, Chuguang

2015-01-15

This paper proposes a comprehensive framework for accelerating population balance-Monte Carlo (PBMC) simulation of particle coagulation dynamics. By combining Markov jump model, weighted majorant kernel and GPU (graphics processing unit) parallel computing, a significant gain in computational efficiency is achieved. The Markov jump model constructs a coagulation-rule matrix of differentially-weighted simulation particles, so as to capture the time evolution of particle size distribution with low statistical noise over the full size range and as far as possible to reduce the number of time loopings. Here three coagulation rules are highlighted and it is found that constructing appropriate coagulation rule providesmore » a route to attain the compromise between accuracy and cost of PBMC methods. Further, in order to avoid double looping over all simulation particles when considering the two-particle events (typically, particle coagulation), the weighted majorant kernel is introduced to estimate the maximum coagulation rates being used for acceptance–rejection processes by single-looping over all particles, and meanwhile the mean time-step of coagulation event is estimated by summing the coagulation kernels of rejected and accepted particle pairs. The computational load of these fast differentially-weighted PBMC simulations (based on the Markov jump model) is reduced greatly to be proportional to the number of simulation particles in a zero-dimensional system (single cell). Finally, for a spatially inhomogeneous multi-dimensional (multi-cell) simulation, the proposed fast PBMC is performed in each cell, and multiple cells are parallel processed by multi-cores on a GPU that can implement the massively threaded data-parallel tasks to obtain remarkable speedup ratio (comparing with CPU computation, the speedup ratio of GPU parallel computing is as high as 200 in a case of 100 cells with 10 000 simulation particles per cell). These accelerating approaches of PBMC are demonstrated in a physically realistic Brownian coagulation case. The computational accuracy is validated with benchmark solution of discrete-sectional method. The simulation results show that the comprehensive approach can attain very favorable improvement in cost without sacrificing computational accuracy.« less

Integration of process diagnostics and three dimensional simulations in thermal spraying

NASA Astrophysics Data System (ADS)

Zhang, Wei

Thermal spraying is a group of processes in which the metallic or ceramic materials are deposited in a molten or semi-molten state on a prepared substrate. In atmospheric plasma spray process, a thermal plasma jet is used to heat up and accelerate loading particles. The process is inherently complex due to the deviation from equilibrium conditions, three dimensional nature, multitude of interrelated variables involved, and stochastic variability at different stages. This dissertation is aimed at understanding the in-flight particle state and plasma plume characteristics in atmospheric plasma spray process through the integration of process diagnostics and three-dimensional simulation. Effects of injection angle and carrier gas flow rate on in-flight particle characteristics are studied experimentally and interpreted through numerical simulation. Plasma jet perturbation by particle injection angle, carrier gas, and particle loading are also identified. Maximum particle average temperature and velocity at any given spray distance is systematically quantified. Optimum plasma plume position for particle injection which was observed in experiments was verified numerically along with description of physical mechanisms. Correlation of spray distance with in-flight particle behavior for various kinds of materials is revealed. A new strategy for visualization and representation of particle diagnostic results for thermal spray processes has been presented. Specifically, 1 st order process maps (process-particle interactions) have been addressed by converting the Temperature-Velocity of particles obtained via diagnostics into non-dimensional group parameters [Melting Index-Reynolds number]. This approach provides an improved description of the thermal and kinetic energy of particles and allows for cross-comparison of diagnostic data within a given process for different materials, comparison of a single material across different thermal spray processes, and detailed assessment of the melting behavior through recourse to analysis of the distributions. An additional group parameter, Oxidation Index, has been applied to relatively track the oxidation extent of metallic particles under different operating conditions. The new mapping strategies have also been proposed in circumstances where only ensemble particle diagnostics are available. Through the integration of process diagnostics and numerical simulation, key issues concerning in-flight particle status as well as the controlling physical mechanisms have been analyzed. A scientific and intellectual strategy for universal description of particle characteristics has been successfully developed.

Gyrokinetic Particle Simulations of Neoclassical Transport

NASA Astrophysics Data System (ADS)

Lin, Zhihong

A time varying weighting (delta f) scheme based on the small gyro-radius ordering is developed and applied to a steady state, multi-species gyrokinetic particle simulation of neoclassical transport. Accurate collision operators conserving momentum and energy are developed and implemented. Benchmark 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. In agreement with the existing analytical neoclassical theory, ion energy flux is enhanced by the toroidal mass flow and the neoclassical viscosity is a Pfirsch-Schluter factor times the classical viscosity in the banana regime. In addition, 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. Modifications of the neoclassical transport by the orbit squeezing effects due to the radial electric field associated with sheared toroidal flow are studied. Simulation results indicate a reduction of both ion thermal flux and neoclassical toroidal rotation. Neoclassical theory in the steep gradient profile regime, where conventional neoclassical theory fails, is examined by taking into account finite banana width effects. The relevance of these studies to interesting experimental conditions in tokamaks is discussed. Finally, the present numerical scheme is extended to general geometry equilibrium. This new formulation will be valuable for the development of new capabilities to address complex equilibria such as advanced stellarator configurations and possibly other alternate concepts for the magnetic confinement of plasmas. In general, the present work demonstrates a valuable new capability for studying important aspects of neoclassical transport inaccessible by conventional analytical calculation processes.

Modeling Sediment Transport Using a Lagrangian Particle Tracking Algorithm Coupled with High-Resolution Large Eddy Simulations: a Critical Analysis of Model Limits and Sensitivity

NASA Astrophysics Data System (ADS)

Garcia, M. H.

2016-12-01

Modeling Sediment Transport Using a Lagrangian Particle Tracking Algorithm Coupled with High-Resolution Large Eddy Simulations: a Critical Analysis of Model Limits and Sensitivity Som Dutta1, Paul Fischer2, Marcelo H. Garcia11Department of Civil and Environmental Engineering, University of Illinois at Urbana-Champaign, Urbana, Il, 61801 2Department of Computer Science and Department of MechSE, University of Illinois at Urbana-Champaign, Urbana, Il, 61801 Since the seminal work of Niño and Garcia [1994], one-way coupled Lagrangian particle tracking has been used extensively for modeling sediment transport. Over time, the Lagrangian particle tracking method has been coupled with Eulerian flow simulations, ranging from Reynolds Averaged Navier-Stokes (RANS) based models to Detached Eddy Simulations (DES) [Escauriaza and Sotiropoulos, 2011]. Advent of high performance computing (HPC) platforms and faster algorithms have resulted in the work of Dutta et al. [2016], where Lagrangian particle tracking was coupled with high-resolution Large Eddy Simulations (LES) to model the complex and highly non-linear phenomenon of Bulle-Effect at diversions. Despite all the advancements in using Lagrangian particle tracking, there has not been a study that looks in detail at the limits of the model in the context of sediment transport, and also analyzes the sensitivity of the various force formulation in the force balance equation of the particles. Niño and Garcia [1994] did a similar analysis, but the vertical flow velocity distribution was modeled as the log-law. The current study extends the analysis by modeling the flow using high-resolution LES at a Reynolds number comparable to experiments of Niño et al. [1994]. Dutta et al., (2016), Large Eddy Simulation (LES) of flow and bedload transport at an idealized 90-degree diversion: insight into Bulle-Effect, River Flow 2016 - Constantinescu, Garcia & Hanes (Eds), Taylor & Francis Group, London, 101-109. Escauriaza and Sotiropoulos, (2011), Lagrangian model of bed-load transport in turbulent junction flows, Journal of Fluid Mechanics, 666,36-76. Niño and García, (1994), Gravel saltation: 2. Modeling, Water Resources Research, 30(6),1915-1924. Niño et al., (1994), Gravel saltation: 1. Experiments, Water Resources Research, 30(6), 1907-1914.

Increasing of horizontal velocity of particles leaving a belt conveyor

NASA Astrophysics Data System (ADS)

Tavares, Abraão; Faria, Allbens

2017-06-01

We investigate the transport of granular materials by a conveyor belt via numerical simulations. We report an unusual increasing of particles horizontal velocity when they leave the belt and initiate free-fall. Using Discrete Elements Method, the mechanism underlying this phenomenon were investigated, and a study on how particle and system properties influences this effect were conducted.

Monte Carlo simulation of semiconductor detector response to (222)Rn and (220)Rn environments.

PubMed

Irlinger, J; Trinkl, S; Wielunksi, M; Tschiersch, J; Rühm, W

2016-07-01

A new electronic radon/thoron monitor employing semiconductor detectors based on a passive diffusion chamber design has been recently developed at the Helmholtz Zentrum München (HMGU). This device allows for acquisition of alpha particle energy spectra, in order to distinguish alpha particles originating from radon and radon progeny decays, as well as those originating from thoron and its progeny decays. A Monte-Carlo application is described which uses the Geant4 toolkit to simulate these alpha particle spectra. Reasonable agreement between measured and simulated spectra were obtained for both (220)Rn and (222)Rn, in the energy range between 1 and 10 MeV. Measured calibration factors could be reproduced by the simulation, given the uncertainties involved in the measurement and simulation. The simulated alpha particle spectra can now be used to interpret spectra measured in mixed radon/thoron atmospheres. The results agreed well with measurements performed in both radon and thoron gas environments. It is concluded that the developed simulation allows for an accurate prediction of calibration factors and alpha particle energy spectra. Copyright © 2016 Elsevier Ltd. All rights reserved.

Direct simulation of electroosmosis around a spherical particle with inhomogeneously acquired surface charge.

PubMed

Alizadeh, Amer; Wang, Moran

2017-03-01

Uncovering electroosmosis around an inhomogeneously acquired charge spherical particle in a confined space could provide detailed insights into its broad applications from biology to geology. In the present study, we developed a direct simulation method with the effects of inhomogeneously acquired charges on the particle surface considered, which has been validated by the available analytical and experimental data. Modeling results reveal that the surface charge and zeta potential, which are acquired through chemical interactions, strongly depend on the local solution properties and the particle size. The surface charge and zeta potential of the particle would significantly vary with the tangential positions on the particle surface by increasing the particle radius. Moreover, regarding the streaming potential for a particle-fluid tube system, our results uncover that the streaming potential has a reverse relation with the particle size in a micro or nanotube. To explain this phenomenon, we present a simple relation that bridges the streaming potential with the particle size and tube radius, zeta potential, bulk and surface conductivity. This relation could predict good results specifically for higher ion concentrations and provide deeper understanding of the particle size effects on the streaming potential measurements of the particle fluid tube system. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Laboratory evaluation of airborne particulate control treatments for simulated aircraft crash recovery operations involving carbon fiber composite materials.

PubMed

Ferreri, Matthew; Slagley, Jeremy; Felker, Daniel

2015-01-01

This study compared four treatment protocols to reduce airborne composite fiber particulates during simulated aircraft crash recovery operations. Four different treatments were applied to determine effectiveness in reducing airborne composite fiber particulates as compared to a "no treatment" protocol. Both "gold standard" gravimetric methods and real-time instruments were used to describe mass per volume concentration, particle size distribution, and surface area. The treatment protocols were applying water, wetted water, wax, or aqueous film-forming foam (AFFF) to both burnt and intact tickets of aircraft composite skin panels. The tickets were then cut using a small high-speed rotary tool to simulate crash recovery operations. Aerosol test chamber. None. Airborne particulate control treatments. Measures included concentration units of milligrams per cubic meter of air, particle size distribution as described by both count median diameter and mass median diameter and geometric standard deviation of particles in micrometers, and surface area concentration in units of square micrometers per cubic centimeter. Finally, a Monte Carlo simulation was run on the particle size distribution results. Comparison was made via one-way analysis of variance. A significant difference (p < 0.0001) in idealized particle size distribution was found between the water and wetted water treatments as compared to the other treatments for burnt tickets. Emergency crash recovery operations should include a treatment of the debris with water or wetted water. The resulting increase in particle size will make respiratory protection more effective in protecting the response crews.

Laboratory evaluation of airborne particulate control treatments for simulated aircraft crash recovery operations involving carbon fiber composite materials.

PubMed

Ferreri, Matthew; Slagley, Jeremy; Felker, Daniel

2015-01-01

This study compared four treatment protocols to reduce airborne composite fiber particulates during simulated aircraft crash recovery operations. Four different treatments were applied to determine effectiveness in reducing airborne composite fiber particulates as compared to a "no treatment" protocol. Both "gold standard" gravimetric methods and real-time instruments were used to describe mass per volume concentration, particle size distribution, and surface area. The treatment protocols were applying water, wetted water, wax, or aqueous film-forming foam (AFFF) to both burnt and intact tickets of aircraft composite skin panels. The tickets were then cut using a small high-speed rotary tool to simulate crash recovery operations. Aerosol test chamber. None. Airborne particulate control treatments. Measures included concentration units of milligrams per cubic meter of air, particle size distribution as described by both count median diameter and mass median diameter and geometric standard deviation of particles in micrometers, and surface area concentration in units of square micrometers per cubic centimeter. Finally, a Monte Carlo simulation was run on the particle size distribution results. Comparison was made via one-way analysis of variance. A significant difference (p<0.0001) in idealized particle size distribution was found between the water and wetted water treatments as compared to the other treatments for burnt tickets. Emergency crash recovery operations should include a treatment of the debris with water or wetted water. The resulting increase in particle size will make respiratory protection more effective in protecting the response crews.

Two-way coupled SPH and particle level set fluid simulation.

PubMed

Losasso, Frank; Talton, Jerry; Kwatra, Nipun; Fedkiw, Ronald

2008-01-01

Grid-based methods have difficulty resolving features on or below the scale of the underlying grid. Although adaptive methods (e.g. RLE, octrees) can alleviate this to some degree, separate techniques are still required for simulating small-scale phenomena such as spray and foam, especially since these more diffuse materials typically behave quite differently than their denser counterparts. In this paper, we propose a two-way coupled simulation framework that uses the particle level set method to efficiently model dense liquid volumes and a smoothed particle hydrodynamics (SPH) method to simulate diffuse regions such as sprays. Our novel SPH method allows us to simulate both dense and diffuse water volumes, fully incorporates the particles that are automatically generated by the particle level set method in under-resolved regions, and allows for two way mixing between dense SPH volumes and grid-based liquid representations.

Monte Carlo simulations of particle acceleration at oblique shocks: Including cross-field diffusion

NASA Technical Reports Server (NTRS)

Baring, M. G.; Ellison, D. C.; Jones, F. C.

1995-01-01

The Monte Carlo technique of simulating diffusive particle acceleration at shocks has made spectral predictions that compare extremely well with particle distributions observed at the quasi-parallel region of the earth's bow shock. The current extension of this work to compare simulation predictions with particle spectra at oblique interplanetary shocks has required the inclusion of significant cross-field diffusion (strong scattering) in the simulation technique, since oblique shocks are intrinsically inefficient in the limit of weak scattering. In this paper, we present results from the method we have developed for the inclusion of cross-field diffusion in our simulations, namely model predictions of particle spectra downstream of oblique subluminal shocks. While the high-energy spectral index is independent of the shock obliquity and the strength of the scattering, the latter is observed to profoundly influence the efficiency of injection of cosmic rays into the acceleration process.

Computer Models Simulate Fine Particle Dispersion

NASA Technical Reports Server (NTRS)

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.

Numerical Simulation of Particle Motion in a Curved Channel

NASA Astrophysics Data System (ADS)

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.

Particle damping applied research on mining dump truck vibration control

NASA Astrophysics Data System (ADS)

Song, Liming; Xiao, Wangqiang; Guo, Haiquan; Yang, Zhe; Li, Zeguang

2018-05-01

Vehicle vibration characteristics has become an important evaluation indexes of mining dump truck. In this paper, based on particle damping technology, mining dump truck vibration control was studied by combining the theoretical simulation with actual testing, particle damping technology was successfully used in mining dump truck cab vibration control. Through testing results analysis, with a particle damper, cab vibration was reduced obviously, the methods and basis were provided for vehicle vibration control research and particle damping technology application.

Kinetic simulations and reduced modeling of longitudinal sideband instabilities in non-linear electron plasma waves

DOE PAGES

Brunner, S.; Berger, R. L.; Cohen, B. I.; ...

2014-10-01

Kinetic Vlasov simulations of one-dimensional finite amplitude Electron Plasma Waves are performed in a multi-wavelength long system. A systematic study of the most unstable linear sideband mode, in particular its growth rate γ and quasi- wavenumber δk, is carried out by scanning the amplitude and wavenumber of the initial wave. Simulation results are successfully compared against numerical and analytical solutions to the reduced model by Kruer et al. [Phys. Rev. Lett. 23, 838 (1969)] for the Trapped Particle Instability (TPI). A model recently suggested by Dodin et al. [Phys. Rev. Lett. 110, 215006 (2013)], which in addition to the TPImore » accounts for the so-called Negative Mass Instability because of a more detailed representation of the trapped particle dynamics, is also studied and compared with simulations.« less

Studies of aggregated nanoparticles steering during magnetic-guided drug delivery in the blood vessels

NASA Astrophysics Data System (ADS)

Hoshiar, Ali Kafash; Le, Tuan-Anh; Amin, Faiz Ul; Kim, Myeong Ok; Yoon, Jungwon

2017-04-01

Magnetic-guided targeted drug delivery (TDD) systems can enhance the treatment of diverse diseases. Despite the potential and promising results of nanoparticles, aggregation prevents precise particle guidance in the vasculature. In this study, we developed a simulation platform to investigate aggregation during steering of nanoparticles using a magnetic field function. The magnetic field function (MFF) comprises a positive and negative pulsed magnetic field generated by electromagnetic coils, which prevents adherence of particles to the vessel wall during magnetic guidance. A commonly used Y-shaped vessel was simulated and the performance of the MFF analyzed; the experimental data were in agreement with the simulation results. Moreover, the effects of various parameters on magnetic guidance were evaluated and the most influential identified. The simulation results presented herein will facilitate more precise guidance of nanoparticles in vivo.

The Use of Particle/Substrate Material Models in Simulation of Cold-Gas Dynamic-Spray Process

NASA Astrophysics Data System (ADS)

Rahmati, Saeed; Ghaei, Abbas

2014-02-01

Cold spray is a coating deposition method in which the solid particles are accelerated to the substrate using a low temperature supersonic gas flow. Many numerical studies have been carried out in the literature in order to study this process in more depth. Despite the inability of Johnson-Cook plasticity model in prediction of material behavior at high strain rates, it is the model that has been frequently used in simulation of cold spray. Therefore, this research was devoted to compare the performance of different material models in the simulation of cold spray process. Six different material models, appropriate for high strain-rate plasticity, were employed in finite element simulation of cold spray process for copper. The results showed that the material model had a considerable effect on the predicted deformed shapes.

Coarse-grained discrete particle simulations of particle segregation in rotating fluidized beds in vortex chambers [Discrete particle simulations of particle segregation in rotating fluidized beds in vortex chambers

DOE PAGES

Verma, Vikrant; Li, Tingwen; De Wilde, Juray

2017-05-26

Vortex chambers allow the generation of rotating fluidized beds, offering high-G intensified gas-solid contact, gas-solids separation and solids-solids segregation. Focusing on binary particle mixtures and fixing the density and diameter of the heavy/large particles, transient batch CFD-coarse-grained DPM simulations were carried out with varying densities or sizes of the light/small particles to evaluate to what extent combining these three functionalities is possible within a vortex chamber of given design. Both the rate and quality of segregation were analyzed. Within a relatively wide density and size range, fast and efficient segregation takes place, with an inner and slower rotating bed ofmore » the lighter/small particles forming within the outer and faster rotating bed of the heavier/large particles. Simulations show that the contamination of the outer bed with lighter particles occurs more easily than contamination of the inner bed with heavier particles and increases with decreasing difference in size or density of the particles. Bubbling in the inner bed is observed with an inner bed of very low density or small particles. Porosity plots show that vortex chambers with a sufficient number of gas inlet slots have to be used to guarantee a uniform gas distribution and particle bed. Lastly, the flexibility of particle segregation in vortex chambers with respect to the gas flow rate is demonstrated.« less

Coarse-grained discrete particle simulations of particle segregation in rotating fluidized beds in vortex chambers [Discrete particle simulations of particle segregation in rotating fluidized beds in vortex chambers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Verma, Vikrant; Li, Tingwen; De Wilde, Juray

Vortex chambers allow the generation of rotating fluidized beds, offering high-G intensified gas-solid contact, gas-solids separation and solids-solids segregation. Focusing on binary particle mixtures and fixing the density and diameter of the heavy/large particles, transient batch CFD-coarse-grained DPM simulations were carried out with varying densities or sizes of the light/small particles to evaluate to what extent combining these three functionalities is possible within a vortex chamber of given design. Both the rate and quality of segregation were analyzed. Within a relatively wide density and size range, fast and efficient segregation takes place, with an inner and slower rotating bed ofmore » the lighter/small particles forming within the outer and faster rotating bed of the heavier/large particles. Simulations show that the contamination of the outer bed with lighter particles occurs more easily than contamination of the inner bed with heavier particles and increases with decreasing difference in size or density of the particles. Bubbling in the inner bed is observed with an inner bed of very low density or small particles. Porosity plots show that vortex chambers with a sufficient number of gas inlet slots have to be used to guarantee a uniform gas distribution and particle bed. Lastly, the flexibility of particle segregation in vortex chambers with respect to the gas flow rate is demonstrated.« less

Discrete particle noise in a nonlinearly saturated plasma

NASA Astrophysics Data System (ADS)

Jenkins, Thomas; Lee, W. W.

2006-04-01

Understanding discrete particle noise in an equilibrium plasma has been an important topic since the early days of particle-in- cell (PIC) simulation [1]. In this paper, particle noise in a nonlinearly saturated system is investigated. We investigate the usefulness of the fluctuation-dissipation theorem (FDT) in a regime where drift instabilities are nonlinearly saturated. We obtain excellent agreement between the simulation results and our theoretical predictions of the noise properties. It is found that discrete particle noise always enhances the particle and thermal transport in the plasma, in agreement with the second law of thermodynamics. [1] C.K. Birdsall and A.B. Langdon, Plasma Physics via Computer Simulation, McGraw-Hill, New York (1985).

An Ellipsoidal Particle-Finite Element Method for Hypervelocity Impact Simulation. Chapter 1

NASA Technical Reports Server (NTRS)

Shivarama, Ravishankar; Fahrenthold, Eric P.

2004-01-01

A number of coupled particle-element and hybrid particle-element methods have been developed for the simulation of hypervelocity impact problems, to avoid certain disadvantages associated with the use of pure continuum based or pure particle based methods. To date these methods have employed spherical particles. In recent work a hybrid formulation has been extended to the ellipsoidal particle case. A model formulation approach based on Lagrange's equations, with particles entropies serving as generalized coordinates, avoids the angular momentum conservation problems which have been reported with ellipsoidal smooth particle hydrodynamics models.

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

NASA Technical Reports Server (NTRS)

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.

Development of a fluidized bed agglomeration modeling methodology to include particle-level heterogeneities in ash chemistry and granular physics

NASA Astrophysics Data System (ADS)

Khadilkar, Aditi B.

The utility of fluidized bed reactors for combustion and gasification can be enhanced if operational issues such as agglomeration are mitigated. The monetary and efficiency losses could be avoided through a mechanistic understanding of the agglomeration process and prediction of operational conditions that promote agglomeration. Pilot-scale experimentation prior to operation for each specific condition can be cumbersome and expensive. So the development of a mathematical model would aid predictions. With this motivation, the study comprised of the following model development stages- 1) development of an agglomeration modeling methodology based on binary particle collisions, 2) study of heterogeneities in ash chemical composition and gaseous atmosphere, 3) computation of a distribution of particle collision frequencies based on granular physics for a poly-disperse particle size distribution, 4) combining the ash chemistry and granular physics inputs to obtain agglomerate growth probabilities and 5) validation of the modeling methodology. The modeling methodology comprised of testing every binary particle collision in the system for sticking, based on the extent of dissipation of the particles' kinetic energy through viscous dissipation by slag-liquid (molten ash) covering the particles. In the modeling methodology developed in this study, thermodynamic equilibrium calculations are used to estimate the amount of slag-liquid in the system, and the changes in particle collision frequencies are accounted for by continuously tracking the number density of the various particle sizes. In this study, the heterogeneities in chemical composition of fuel ash were studied by separating the bulk fuel into particle classes that are rich in specific minerals. FactSage simulations were performed on two bituminous coals and an anthracite to understand the effect of particle-level heterogeneities on agglomeration. The mineral matter behavior of these constituent classes was studied. Each particle class undergoes distinct transformations of mineral matter at fluidized bed operating temperatures, as determined by using high temperature X-ray diffraction, thermo-mechanical analysis and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDX). For the incorporation of a particle size distribution, bottom ash from an operating plant was divided into four size intervals and the system granular temperatures and dynamic bed height were computed using MFIX, a CFD simulation software. The kinetic theory of granular flow was used to obtain a distribution of binary collision frequencies for the entire particle size distribution. With this distribution of collision frequencies, which is computed based on hydrodynamics and granular physics of the poly-disperse system, as the particles grow, defluidize and decrease in number, the collision frequency also decreases. Under the conditions studied, the growth rate in the latter half of the run decreased to almost 1/5th the initial rate, with this decrease in collision frequency. This interdependent effect of chemistry and physics-based parameters, at the particle-level, was used to predict the agglomerate growth probabilities of Pittsburgh No. 8, Illinois No. 6 and Skidmore anthracite coals in this study, to illustrate the utility of the modeling methodology. The study also showed that agglomerate growth probability significantly increased above 15 to 20 wt. % slag. It was limited by ash chemistry at levels below this amount. Ash agglomerates were generated in a laboratory-scale fluidized bed combustor at Penn State to support the proposed agglomerate growth mechanism. This study also attempted to gain a mechanistic understanding of agglomerate growth with particle-level initiation occurring at the relatively low operating temperatures of about 950 °C, found in some fluidized beds. The results of this study indicated that, for the materials examined, agglomerate growth in fluidized bed combustors and gasifiers is initiated at the particle-level by low-melting components rich in iron- and calcium-based minerals. Although the bulk ash chemical composition does not indicate potential for agglomeration, study of particle-level heterogeneities revealed that agglomeration can begin at lower temperatures than the fluidized bed operating temperatures of 850 °C. After initiation at the particle-level, more slag is observed to form from alumino-silicate components at about 50 to 100 °C higher temperatures caused by changes in the system, and agglomerate growth propagates in the bed. A post-mortem study of ash agglomerates using SEM-EDX helped to identify stages of agglomerate growth. Additionally, the modeling methodology developed was used to simulate agglomerate growth in a laboratory-scale fluidized bed combustor firing palm shells (biomass), reported in the literature. A comparison of the defluidization time obtained by simulations to the experimental values reported in the case-study was made for the different operating conditions studied. This indicated that although the simulation results were comparable to those reported in the case study, modifications such as inclusion of heat transfer calculations to determine particle temperature resulting from carbon conversion would improve the predictive capabilities. (Abstract shortened by ProQuest.).

Extension and Validation of a Hybrid Particle-Finite Element Method for Hypervelocity Impact Simulation. Chapter 2

NASA Technical Reports Server (NTRS)

Fahrenthold, Eric P.; Shivarama, Ravishankar

2004-01-01

The hybrid particle-finite element method of Fahrenthold and Horban, developed for the simulation of hypervelocity impact problems, has been extended to include new formulations of the particle-element kinematics, additional constitutive models, and an improved numerical implementation. The extended formulation has been validated in three dimensional simulations of published impact experiments. The test cases demonstrate good agreement with experiment, good parallel speedup, and numerical convergence of the simulation results.

Generation of dense granular deposits for porosity analysis: assessment and application of large-scale non-smooth granular dynamics

NASA Astrophysics Data System (ADS)

Schruff, T.; Liang, R.; Rüde, U.; Schüttrumpf, H.; Frings, R. M.

2018-01-01

The knowledge of structural properties of granular materials such as porosity is highly important in many application-oriented and scientific fields. In this paper we present new results of computer-based packing simulations where we use the non-smooth granular dynamics (NSGD) method to simulate gravitational random dense packing of spherical particles with various particle size distributions and two types of depositional conditions. A bin packing scenario was used to compare simulation results to laboratory porosity measurements and to quantify the sensitivity of the NSGD regarding critical simulation parameters such as time step size. The results of the bin packing simulations agree well with laboratory measurements across all particle size distributions with all absolute errors below 1%. A large-scale packing scenario with periodic side walls was used to simulate the packing of up to 855,600 spherical particles with various particle size distributions (PSD). Simulation outcomes are used to quantify the effect of particle-domain-size ratio on the packing compaction. A simple correction model, based on the coordination number, is employed to compensate for this effect on the porosity and to determine the relationship between PSD and porosity. Promising accuracy and stability results paired with excellent computational performance recommend the application of NSGD for large-scale packing simulations, e.g. to further enhance the generation of representative granular deposits.

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

NASA Astrophysics Data System (ADS)

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).

The effects of CuO particle size on microstructure evolution of AgCuO compo-sites in plastic deformation process: finite element simulation and experimental study

NASA Astrophysics Data System (ADS)

Li, Zhiguo; Cao, Hanxing; Zhou, Xiaolong; Zhou, Zhaobo; Cao, Jianchun

2018-04-01

The effects of CuO with different particle sizes on the microstructure evolution of AgCuO composite material during plastic deformation process were investigated by finite element (FE) analysis and experiment. The results are as follows: with the decrease of CuO particle size, the degree of radial compression and axial elongation of CuO particle cluster increase gradually, as well as the dispersion of CuO also increase. Meanwhile, the shape of CuO particles is constantly transformed from polygonal to fibrous, which makes the number of linear fibrous CuO increase continuously while bent fibrous CuO reduce gradually. By comparing the simulation and experiment results we find that there are four different typical microstructure regions, which caused by the interaction between monoclinic and cubic CuO during the extrusion process.

Development of test methods for scale model simulation of aerial applications in the NASA Langley Vortex Research Facility. [agricultural aircraft

NASA Technical Reports Server (NTRS)

Jordan, F. L., Jr.

1980-01-01

As part of basic research to improve aerial applications technology, methods were developed at the Langley Vortex Research Facility to simulate and measure deposition patterns of aerially-applied sprays and granular materials by means of tests with small-scale models of agricultural aircraft and dynamically-scaled test particles. Interactions between the aircraft wake and the dispersed particles are being studied with the objective of modifying wake characteristics and dispersal techniques to increase swath width, improve deposition pattern uniformity, and minimize drift. The particle scaling analysis, test methods for particle dispersal from the model aircraft, visualization of particle trajectories, and measurement and computer analysis of test deposition patterns are described. An experimental validation of the scaling analysis and test results that indicate improved control of chemical drift by use of winglets are presented to demonstrate test methods.

Brownian dynamics simulations of lipid bilayer membrane with hydrodynamic interactions in LAMMPS

NASA Astrophysics Data System (ADS)

Fu, Szu-Pei; Young, Yuan-Nan; Peng, Zhangli; Yuan, Hongyan

2016-11-01

Lipid bilayer membranes have been extensively studied by coarse-grained molecular dynamics simulations. Numerical efficiencies have been reported in the cases of aggressive coarse-graining, where several lipids are coarse-grained into a particle of size 4 6 nm so that there is only one particle in the thickness direction. Yuan et al. proposed a pair-potential between these one-particle-thick coarse-grained lipid particles to capture the mechanical properties of a lipid bilayer membrane (such as gel-fluid-gas phase transitions of lipids, diffusion, and bending rigidity). In this work we implement such interaction potential in LAMMPS to simulate large-scale lipid systems such as vesicles and red blood cells (RBCs). We also consider the effect of cytoskeleton on the lipid membrane dynamics as a model for red blood cell (RBC) dynamics, and incorporate coarse-grained water molecules to account for hydrodynamic interactions. The interaction between the coarse-grained water molecules (explicit solvent molecules) is modeled as a Lennard-Jones (L-J) potential. We focus on two sets of LAMMPS simulations: 1. Vesicle shape transitions with varying enclosed volume; 2. RBC shape transitions with different enclosed volume. This work is funded by NSF under Grant DMS-1222550.

Brownian dynamics simulations of lipid bilayer membrane with hydrodynamic interactions in LAMMPS

NASA Astrophysics Data System (ADS)

Fu, Szu-Pei; Young, Yuan-Nan; Peng, Zhangli; Yuan, Hongyan

Lipid bilayer membranes have been extensively studied by coarse-grained molecular dynamics simulations. Numerical efficiency has been reported in the cases of aggressive coarse-graining, where several lipids are coarse-grained into a particle of size 4 6 nm so that there is only one particle in the thickness direction. Yuan et al. proposed a pair-potential between these one-particle-thick coarse-grained lipid particles to capture the mechanical properties of a lipid bilayer membrane (such as gel-fluid-gas phase transitions of lipids, diffusion, and bending rigidity). In this work we implement such interaction potential in LAMMPS to simulate large-scale lipid systems such as vesicles and red blood cells (RBCs). We also consider the effect of cytoskeleton on the lipid membrane dynamics as a model for red blood cell (RBC) dynamics, and incorporate coarse-grained water molecules to account for hydrodynamic interactions. The interaction between the coarse-grained water molecules (explicit solvent molecules) is modeled as a Lennard-Jones (L-J) potential. We focus on two sets of LAMMPS simulations: 1. Vesicle shape transitions with varying enclosed volume; 2. RBC shape transitions with different enclosed volume.

Simulating cosmic radiation absorption and secondary particle production of solar panel layers of Low Earth Orbit (LEO) satellite with GEANT4

NASA Astrophysics Data System (ADS)

Yiǧitoǧlu, Merve; Veske, Doǧa; Nilüfer Öztürk, Zeynep; Bilge Demirköz, Melahat

2016-07-01

All devices which operate in space are exposed to cosmic rays during their operation. The resulting radiation may cause fatal damages in the solid structure of devices and the amount of absorbed radiation dose and secondary particle production for each component should be calculated carefully before the production. Solar panels are semiconductor solid state devices and are very sensitive to radiation. Even a short term power cut-off may yield a total failure of the satellite. Even little doses of radiation can change the characteristics of solar cells. This deviation can be caused by rarer high energetic particles as well as the total ionizing dose from the abundant low energy particles. In this study, solar panels planned for a specific LEO satellite, IMECE, are analyzed layer by layer. The Space Environment Information System (SPENVIS) database and GEANT4 simulation software are used to simulate the layers of the panels. The results obtained from the simulation will be taken in account to determine the amount of radiation protection and resistance needed for the panels or to revise the design of the panels.

A comparative study of turbulence decay using Navier-Stokes and a discrete particle simulation

NASA Technical Reports Server (NTRS)

Goswami, A.; Baganoff, D.; Lele, S.; Feiereisen, W.

1993-01-01

A comparative study of the two dimensional temporal decay of an initial turbulent state of flow is presented using a direct Navier-Stokes simulation and a particle method, ranging from the near continuum to more rarefied regimes. Various topics related to matching the initial conditions between the two simulations are considered. The determination of the initial velocity distribution function in the particle method was found to play an important role in the comparison. This distribution was first developed by matching the initial Navier-Stokes state of stress, but was found to be inadequate beyond the near continuum regime. An alternative approach of using the Lees two-sided Maxwellian to match the initial strain-rate is discussed. Results of the comparison of the temporal decay of mean kinetic energy are presented for a range of Knudsen numbers. As expected, good agreement was observed for the near continuum regime, but the differences found for the more rarefied conditions were unexpectedly small.

Fluid aspects of electron streaming instability in electron-ion plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jao, C.-S.; Hau, L.-N.; Department of Physics, National Central University, Jhongli, Taiwan

2014-02-15

Electrons streaming in a background electron and ion plasma may lead to the formation of electrostatic solitary wave (ESW) and hole structure which have been observed in various space plasma environments. Past studies on the formation of ESW are mostly based on the particle simulations due to the necessity of incorporating particle's trapping effects. In this study, the fluid aspects and thermodynamics of streaming instabilities in electron-ion plasmas including bi-streaming and bump-on-tail instabilities are addressed based on the comparison between fluid theory and the results from particle-in-cell simulations. The energy closure adopted in the fluid model is the polytropic lawmore » of d(pρ{sup −γ})/dt=0 with γ being a free parameter. Two unstable modes are identified for the bump-on-tail instability and the growth rates as well as the dispersion relation of the streaming instabilities derived from the linear theory are found to be in good agreement with the particle simulations for both bi-streaming and bump-on-tail instabilities. At the nonlinear saturation, 70% of the electrons are trapped inside the potential well for the drift velocity being 20 times of the thermal velocity and the pρ{sup −γ} value is significantly increased. Effects of ion to electron mass ratio on the linear fluid theory and nonlinear simulations are also examined.« less

Computer simulations for lab experiences in secondary physics

NASA Astrophysics Data System (ADS)

Murphy, David Shannon

Physical science instruction often involves modeling natural systems, such as electricity that possess particles which are invisible to the unaided eye. The effect of these particles' motion is observable, but the particles are not directly observable to humans. Simulations have been developed in physics, chemistry and biology that, under certain circumstances, have been found to allow students to gain insight into the operation of the systems they model. This study compared the use of a DC circuit simulation, a modified simulation, static graphics, and traditional bulbs and wires to compare gains in DC circuit knowledge as measured by the DIRECT instrument, a multiple choice instrument previously developed to assess DC circuit knowledge. Gender, prior DC circuit knowledge and subsets of DC circuit knowledge of students were also compared. The population (n=166) was comprised of high school freshmen students from an eastern Kentucky public school with a population of 1100 students and followed a quantitative quasi experimental research design. Differences between treatment groups were not statistically significant. Keywords: Simulations, Static Images, Science Education, DC Circuit Instruction, Phet.

Imposing a Lagrangian Particle Framework on an Eulerian Hydrodynamics Infrastructure in Flash

NASA Technical Reports Server (NTRS)

Dubey, A.; Daley, C.; ZuHone, J.; Ricker, P. M.; Weide, K.; Graziani, C.

2012-01-01

In many astrophysical simulations, both Eulerian and Lagrangian quantities are of interest. For example, in a galaxy cluster merger simulation, the intracluster gas can have Eulerian discretization, while dark matter can be modeled using particles. FLASH, a component-based scientific simulation code, superimposes a Lagrangian framework atop an adaptive mesh refinement Eulerian framework to enable such simulations. The discretization of the field variables is Eulerian, while the Lagrangian entities occur in many different forms including tracer particles, massive particles, charged particles in particle-in-cell mode, and Lagrangian markers to model fluid structure interactions. These widely varying roles for Lagrangian entities are possible because of the highly modular, flexible, and extensible architecture of the Lagrangian framework. In this paper, we describe the Lagrangian framework in FLASH in the context of two very different applications, Type Ia supernovae and galaxy cluster mergers, which use the Lagrangian entities in fundamentally different ways.

Incremental update of electrostatic interactions in adaptively restrained particle simulations.

PubMed

Edorh, Semeho Prince A; Redon, Stéphane

2018-04-06

The computation of long-range potentials is one of the demanding tasks in Molecular Dynamics. During the last decades, an inventive panoply of methods was developed to reduce the CPU time of this task. In this work, we propose a fast method dedicated to the computation of the electrostatic potential in adaptively restrained systems. We exploit the fact that, in such systems, only some particles are allowed to move at each timestep. We developed an incremental algorithm derived from a multigrid-based alternative to traditional Fourier-based methods. Our algorithm was implemented inside LAMMPS, a popular molecular dynamics simulation package. We evaluated the method on different systems. We showed that the new algorithm's computational complexity scales with the number of active particles in the simulated system, and is able to outperform the well-established Particle Particle Particle Mesh (P3M) for adaptively restrained simulations. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Imposing a Lagrangian Particle Framework on an Eulerian Hydrodynamics Infrastructure in FLASH

NASA Astrophysics Data System (ADS)

Dubey, A.; Daley, C.; ZuHone, J.; Ricker, P. M.; Weide, K.; Graziani, C.

2012-08-01

In many astrophysical simulations, both Eulerian and Lagrangian quantities are of interest. For example, in a galaxy cluster merger simulation, the intracluster gas can have Eulerian discretization, while dark matter can be modeled using particles. FLASH, a component-based scientific simulation code, superimposes a Lagrangian framework atop an adaptive mesh refinement Eulerian framework to enable such simulations. The discretization of the field variables is Eulerian, while the Lagrangian entities occur in many different forms including tracer particles, massive particles, charged particles in particle-in-cell mode, and Lagrangian markers to model fluid-structure interactions. These widely varying roles for Lagrangian entities are possible because of the highly modular, flexible, and extensible architecture of the Lagrangian framework. In this paper, we describe the Lagrangian framework in FLASH in the context of two very different applications, Type Ia supernovae and galaxy cluster mergers, which use the Lagrangian entities in fundamentally different ways.

Animating Wall-Bounded Turbulent Smoke via Filament-Mesh Particle-Particle Method.

PubMed

Liao, Xiangyun; Si, Weixin; Yuan, Zhiyong; Sun, Hanqiu; Qin, Jing; Wang, Qiong; Heng, Pheng-Ann; Xiangyun Liao; Weixin Si; Zhiyong Yuan; Hanqiu Sun; Jing Qin; Qiong Wang; Pheng-Ann Heng

2018-03-01

Turbulent vortices in smoke flows are crucial for a visually interesting appearance. Unfortunately, it is challenging to efficiently simulate these appealing effects in the framework of vortex filament methods. The vortex filaments in grids scheme allows to efficiently generate turbulent smoke with macroscopic vortical structures, but suffers from the projection-related dissipation, and thus the small-scale vortical structures under grid resolution are hard to capture. In addition, this scheme cannot be applied in wall-bounded turbulent smoke simulation, which requires efficiently handling smoke-obstacle interaction and creating vorticity at the obstacle boundary. To tackle above issues, we propose an effective filament-mesh particle-particle (FMPP) method for fast wall-bounded turbulent smoke simulation with ample details. The Filament-Mesh component approximates the smooth long-range interactions by splatting vortex filaments on grid, solving the Poisson problem with a fast solver, and then interpolating back to smoke particles. The Particle-Particle component introduces smoothed particle hydrodynamics (SPH) turbulence model for particles in the same grid, where interactions between particles cannot be properly captured under grid resolution. Then, we sample the surface of obstacles with boundary particles, allowing the interaction between smoke and obstacle being treated as pressure forces in SPH. Besides, the vortex formation region is defined at the back of obstacles, providing smoke particles flowing by the separation particles with a vorticity force to simulate the subsequent vortex shedding phenomenon. The proposed approach can synthesize the lost small-scale vortical structures and also achieve the smoke-obstacle interaction with vortex shedding at obstacle boundaries in a lightweight manner. The experimental results demonstrate that our FMPP method can achieve more appealing visual effects than vortex filaments in grids scheme by efficiently simulating more vivid thin turbulent features.

CFD Modelling of Particle Mixtures in a 2D CFB

NASA Astrophysics Data System (ADS)

Seppälä, M.; Kallio, S.

The capability of Fluent 6.2.16 to simulate particle mixtures in a laboratory scale 2D circulating fluidized bed (CFB) unit has been tested. In the simulations, the solids were described as one or two particle phases. The loading ratio of small to large particles, particle diameters and the gas inflow velocity were varied. The 40 cm wide and 3 m high 2D CFB was modeled using a grid with 31080 cells. The outflow of particles at the top of the CFB was monitored and emanated particles were fed back to the riser through a return duct. The paper presents the segregation patterns of the particle phases obtained from the simulations. When the fraction of large particles was 50% or larger, large particles segregated, as expected, to the wall regions and to the bottom part of the riser. However, when the fraction of large particles was 10%, an excess of large particles was found in the upper half of the riser. The explanation for this unexpected phenomenon was found in the distribution of the large particles between the slow clusters and the faster moving lean suspension.

Electrostatic interactions in soft particle systems: mesoscale simulations of ionic liquids.

PubMed

Wang, Yong-Lei; Zhu, You-Liang; Lu, Zhong-Yuan; Laaksonen, Aatto

2018-05-21

Computer simulations provide a unique insight into the microscopic details, molecular interactions and dynamic behavior responsible for many distinct physicochemical properties of ionic liquids. Due to the sluggish and heterogeneous dynamics and the long-ranged nanostructured nature of ionic liquids, coarse-grained meso-scale simulations provide an indispensable complement to detailed first-principles calculations and atomistic simulations allowing studies over extended length and time scales with a modest computational cost. Here, we present extensive coarse-grained simulations on a series of ionic liquids of the 1-alkyl-3-methylimidazolium (alkyl = butyl, heptyl-, and decyl-) family with Cl, [BF4], and [PF6] counterions. Liquid densities, microstructures, translational diffusion coefficients, and re-orientational motion of these model ionic liquid systems have been systematically studied over a wide temperature range. The addition of neutral beads in cationic models leads to a transition of liquid morphologies from dispersed apolar beads in a polar framework to that characterized by bi-continuous sponge-like interpenetrating networks in liquid matrices. Translational diffusion coefficients of both cations and anions decrease upon lengthening of the neutral chains in the cationic models and by enlarging molecular sizes of the anionic groups. Similar features are observed in re-orientational motion and time scales of different cationic models within the studied temperature range. The comparison of the liquid properties of the ionic systems with their neutral counterparts indicates that the distinctive microstructures and dynamical quantities of the model ionic liquid systems are intrinsically related to Coulombic interactions. Finally, we compared the computational efficiencies of three linearly scaling O(N log N) Ewald summation methods, the particle-particle particle-mesh method, the particle-mesh Ewald summation method, and the Ewald summation method based on a non-uniform fast Fourier transform technique, to calculate electrostatic interactions. Coarse-grained simulations were performed using the GALAMOST and the GROMACS packages and hardware efficiently utilizing graphics processing units on a set of extended [1-decyl-3-methylimidazolium][BF4] ionic liquid systems of up to 131 072 ion pairs.

Smoothed particle hydrodynamics with GRAPE-1A

NASA Technical Reports Server (NTRS)

Umemura, Masayuki; Fukushige, Toshiyuki; Makino, Junichiro; Ebisuzaki, Toshikazu; Sugimoto, Daiichiro; Turner, Edwin L.; Loeb, Abraham

1993-01-01

We describe the implementation of a smoothed particle hydrodynamics (SPH) scheme using GRAPE-1A, a special-purpose processor used for gravitational N-body simulations. The GRAPE-1A calculates the gravitational force exerted on a particle from all other particles in a system, while simultaneously making a list of the nearest neighbors of the particle. It is found that GRAPE-1A accelerates SPH calculations by direct summation by about two orders of magnitudes for a ten thousand-particle simulation. The effective speed is 80 Mflops, which is about 30 percent of the peak speed of GRAPE-1A. Also, in order to investigate the accuracy of GRAPE-SPH, some test simulations were executed. We found that the force and position errors are smaller than those due to representing a fluid by a finite number of particles. The total energy and momentum were conserved within 0.2-0.4 percent and 2-5 x 10 exp -5, respectively, in simulations with several thousand particles. We conclude that GRAPE-SPH is quite effective and sufficiently accurate for self-gravitating hydrodynamics.

Mesostructural investigation of micron-sized glass particles during shear deformation - An experimental approach vs. DEM simulation

NASA Astrophysics Data System (ADS)

Torbahn, Lutz; Weuster, Alexander; Handl, Lisa; Schmidt, Volker; Kwade, Arno; Wolf, Dietrich E.

2017-06-01

The interdependency of structure and mechanical features of a cohesive powder packing is on current scientific focus and far from being well understood. Although the Discrete Element Method provides a well applicable and widely used tool to model powder behavior, non-trivial contact mechanics of micron-sized particles demand a sophisticated contact model. Here, a direct comparison between experiment and simulation on a particle level offers a proper approach for model validation. However, the simulation of a full scale shear-tester experiment with micron-sized particles, and hence, validating this simulation remains a challenge. We address this task by down scaling the experimental setup: A fully functional micro shear-tester was developed and implemented into an X-ray tomography device in order to visualize the sample on a bulk and particle level within small bulk volumes of the order of a few micro liter under well-defined consolidation. Using spherical micron-sized particles (30 μm), shear tests with a particle number accessible for simulations can be performed. Moreover, particle level analysis allows for a direct comparison of experimental and numerical results, e.g., regarding structural evolution. In this talk, we focus on density inhomogeneity and shear induced heterogeneity during compaction and shear deformation.

An Investigation into Solution Verification for CFD-DEM

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fullmer, William D.; Musser, Jordan

This report presents the study of the convergence behavior of the computational fluid dynamicsdiscrete element method (CFD-DEM) method, specifically National Energy Technology Laboratory’s (NETL) open source MFiX code (MFiX-DEM) with a diffusion based particle-tocontinuum filtering scheme. In particular, this study focused on determining if the numerical method had a solution in the high-resolution limit where the grid size is smaller than the particle size. To address this uncertainty, fixed particle beds of two primary configurations were studied: i) fictitious beds where the particles are seeded with a random particle generator, and ii) instantaneous snapshots from a transient simulation of anmore » experimentally relevant problem. Both problems considered a uniform inlet boundary and a pressure outflow. The CFD grid was refined from a few particle diameters down to 1/6 th of a particle diameter. The pressure drop between two vertical elevations, averaged across the bed cross-section was considered as the system response quantity of interest. A least-squares regression method was used to extrapolate the grid-dependent results to an approximate “grid-free” solution in the limit of infinite resolution. The results show that the diffusion based scheme does yield a converging solution. However, the convergence is more complicated than encountered in simpler, single-phase flow problems showing strong oscillations and, at times, oscillations superimposed on top of globally non-monotonic behavior. The challenging convergence behavior highlights the importance of using at least four grid resolutions in solution verification problems so that (over-determined) regression-based extrapolation methods may be applied to approximate the grid-free solution. The grid-free solution is very important in solution verification and VVUQ exercise in general as the difference between it and the reference solution largely determines the numerical uncertainty. By testing different randomized particle configurations of the same general problem (for the fictitious case) or different instances of freezing a transient simulation, the numerical uncertainties appeared to be on the same order of magnitude as ensemble or time averaging uncertainties. By testing different drag laws, almost all cases studied show that model form uncertainty in this one, very important closure relation was larger than the numerical uncertainty, at least with a reasonable CFD grid, roughly five particle diameters. In this study, the diffusion width (filtering length scale) was mostly set at a constant of six particle diameters. A few exploratory tests were performed to show that similar convergence behavior was observed for diffusion widths greater than approximately two particle diameters. However, this subject was not investigated in great detail because determining an appropriate filter size is really a validation question which must be determined by comparison to experimental or highly accurate numerical data. Future studies are being considered targeting solution verification of transient simulations as well as validation of the filter size with direct numerical simulation data.« less

Coalescence and Collisions of Gold Nanoparticles

PubMed Central

Antúnez-García, Joel; Mejía-Rosales, Sergio; Pérez-Tijerina, Eduardo; Montejano-Carrizales, Juan Martín; José-Yacamán, Miguel

2011-01-01

We study the assembling of small gold clusters subject to collisions and close contact coalescence by using molecular dynamics simulations to simulate events that occur typically in the sputtering process of synthesis. Our results support the notion that the kinetics of coalescence processes strongly determine the geometry and structure of the final particle. While impact velocities, relative orientations, and the initial shape of the interacting particles are unlikely to strictly determine the structural details of the newly formed particle, we found that high initial temperatures and/or impact velocities increase the probability of appearance of icosahedral-like structures, Wulff polyhedra are likely to be formed as a product of the interactions between nanospheres, while the appearance of fcc particles of approximately cuboctahedral shape is mainly due to the interaction between icosahedra. PMID:28879995

Coalescence and Collisions of Gold Nanoparticles.

PubMed

Antúnez-García, Joel; Mejía-Rosales, Sergio; Pérez-Tijerina, Eduardo; Montejano-Carrizales, Juan Martín; José-Yacamán, Miguel

2011-01-28

We study the assembling of small gold clusters subject to collisions and close contact coalescence by using molecular dynamics simulations to simulate events that occur typically in the sputtering process of synthesis. Our results support the notion that the kinetics of coalescence processes strongly determine the geometry and structure of the final particle. While impact velocities, relative orientations, and the initial shape of the interacting particles are unlikely to strictly determine the structural details of the newly formed particle, we found that high initial temperatures and/or impact velocities increase the probability of appearance of icosahedral-like structures, Wulff polyhedra are likely to be formed as a product of the interactions between nanospheres, while the appearance of fcc particles of approximately cuboctahedral shape is mainly due to the interaction between icosahedra.

Wavelet investigation of preferential concentration in particle-laden turbulence

NASA Astrophysics Data System (ADS)

Bassenne, Maxime; Urzay, Javier; Schneider, Kai; Moin, Parviz

2017-11-01

Direct numerical simulations of particle-laden homogeneous-isotropic turbulence are employed in conjunction with wavelet multi-resolution analyses to study preferential concentration in both physical and spectral spaces. Spatially-localized energy spectra for velocity, vorticity and particle-number density are computed, along with their spatial fluctuations that enable the quantification of scale-dependent probability density functions, intermittency and inter-phase conditional statistics. The main result is that particles are found in regions of lower turbulence spectral energy than the corresponding mean. This suggests that modeling the subgrid-scale turbulence intermittency is required for capturing the small-scale statistics of preferential concentration in large-eddy simulations. Additionally, a method is defined that decomposes a particle number-density field into the sum of a coherent and an incoherent components. The coherent component representing the clusters can be sparsely described by at most 1.6% of the total number of wavelet coefficients. An application of the method, motivated by radiative-heat-transfer simulations, is illustrated in the form of a grid-adaptation algorithm that results in non-uniform meshes refined around particle clusters. It leads to a reduction of the number of control volumes by one to two orders of magnitude. PSAAP-II Center at Stanford (Grant DE-NA0002373).

Advanced Techniques for Simulating the Behavior of Sand

NASA Astrophysics Data System (ADS)

Clothier, M.; Bailey, M.

2009-12-01

Computer graphics and visualization techniques continue to provide untapped research opportunities, particularly when working with earth science disciplines. Through collaboration with the Oregon Space Grant and IGERT Ecosystem Informatics programs we are developing new techniques for simulating sand. In addition, through collaboration with the Oregon Space Grant, we’ve been communicating with the Jet Propulsion Laboratory (JPL) to exchange ideas and gain feedback on our work. More specifically, JPL’s DARTS Laboratory specializes in planetary vehicle simulation, such as the Mars rovers. This simulation utilizes a virtual "sand box" to test how planetary rovers respond to different terrains while traversing them. Unfortunately, this simulation is unable to fully mimic the harsh, sandy environments of those found on Mars. Ideally, these simulations should allow a rover to interact with the sand beneath it, particularly for different sand granularities and densities. In particular, there may be situations where a rover may become stuck in sand due to lack of friction between the sand and wheels. In fact, in May 2009, the Spirit rover became stuck in the Martian sand and has provided additional motivation for this research. In order to develop a new sand simulation model, high performance computing will play a very important role in this work. More specifically, graphics processing units (GPUs) are useful due to their ability to run general purpose algorithms and ability to perform massively parallel computations. In prior research, simulating vast quantities of sand has been difficult to compute in real-time due to the computational complexity of many colliding particles. With the use of GPUs however, each particle collision will be parallelized, allowing for a dramatic performance increase. In addition, spatial partitioning will also provide a speed boost as this will help limit the number of particle collision calculations. However, since the goal of this research is to simulate the look and behavior of sand, this work will go beyond simple particle collision. In particular, we can continue to use our parallel algorithms not only on single particles but on particle “clumps” that consist of multiple combined particles. Since sand is typically not spherical in nature, these particle “clumps” help to simulate the coarse nature of sand. In a simulation environment, multiple combined particles could be used to simulate the polygonal and granular nature of sand grains. Thus, a diversity of sand particles can be generated. The interaction between these particles can then be parallelized using GPU hardware. As such, this research will investigate different graphics and physics techniques and determine the tradeoffs in performance and visual quality for sand simulation. An enhanced sand model through the use of high performance computing and GPUs has great potential to impact research for both earth and space scientists. Interaction with JPL has provided an opportunity for us to refine our simulation techniques that can ultimately be used for their vehicle simulator. As an added benefit of this work, advancements in simulating sand can also benefit scientists here on earth, especially in regard to understanding landslides and debris flows.

Simulation of unsteady flows by the DSMC macroscopic chemistry method

NASA Astrophysics Data System (ADS)

Goldsworthy, Mark; Macrossan, Michael; Abdel-jawad, Madhat

2009-03-01

In the Direct Simulation Monte-Carlo (DSMC) method, a combination of statistical and deterministic procedures applied to a finite number of 'simulator' particles are used to model rarefied gas-kinetic processes. In the macroscopic chemistry method (MCM) for DSMC, chemical reactions are decoupled from the specific particle pairs selected for collisions. Information from all of the particles within a cell, not just those selected for collisions, is used to determine a reaction rate coefficient for that cell. Unlike collision-based methods, MCM can be used with any viscosity or non-reacting collision models and any non-reacting energy exchange models. It can be used to implement any reaction rate formulations, whether these be from experimental or theoretical studies. MCM has been previously validated for steady flow DSMC simulations. Here we show how MCM can be used to model chemical kinetics in DSMC simulations of unsteady flow. Results are compared with a collision-based chemistry procedure for two binary reactions in a 1-D unsteady shock-expansion tube simulation. Close agreement is demonstrated between the two methods for instantaneous, ensemble-averaged profiles of temperature, density and species mole fractions, as well as for the accumulated number of net reactions per cell.

State of dispersion of magnetic nanoparticles in an aqueous medium: experiments and Monte Carlo simulation.

PubMed

Kumar, Santosh; Ravikumar, Chettiannan; Bandyopadhyaya, Rajdip

2010-12-07

Monte Carlo simulation results predicting the state of dispersion (single, dimer, trimer, and so on) of coated superparamagnetic iron oxide (Fe(3)O(4)) nanoparticles in an aqueous medium are compared with our experimental data for the same. Measured values of the volume percentage of particles in the dispersion, core particle diameter, coating-shell thickness, grafting density of the coating agent, saturation magnetization, and zeta potential for the citric acid-coated and poly(acrylic acid) [PAA]-coated particles have been used in our simulation. The simulation was performed by calculating the total interaction potential between two nanoparticles as a function of their interparticle distance and applying a criterion for the two particles to aggregate, with the criterion being that the minimum depth of the secondary minima in the total interaction potential must be at least equal to k(B)T. Simulation results successfully predicted both experimental trends-aggregates for citric acid-coated particles and an individual isolated state for PAA-coated particles. We have also investigated how this state changes for both kind of coating agents by varying the particle volume percentage from 0.01 to 25%, the particle diameter from 2 to 19 nm, the shell thickness from 1 to 14 nm, and grafting density from 10(15) to 10(22) molecules/m(2). We find that the use of a lower shell thickness and a higher particle volume percentage leads to the formation of larger aggregates. The possible range of values of these four variables, which can be used experimentally to prepare a stable aqueous dispersion of isolated particles, is recommended on the basis of predictions from our simulation.

Integrating Geochemical Reactions with a Particle-Tracking Approach to Simulate Nitrogen Transport and Transformation in Aquifers

NASA Astrophysics Data System (ADS)

Cui, Z.; Welty, C.; Maxwell, R. M.

2011-12-01

Lagrangian, particle-tracking models are commonly used to simulate solute advection and dispersion in aquifers. They are computationally efficient and suffer from much less numerical dispersion than grid-based techniques, especially in heterogeneous and advectively-dominated systems. Although particle-tracking models are capable of simulating geochemical reactions, these reactions are often simplified to first-order decay and/or linear, first-order kinetics. Nitrogen transport and transformation in aquifers involves both biodegradation and higher-order geochemical reactions. In order to take advantage of the particle-tracking approach, we have enhanced an existing particle-tracking code SLIM-FAST, to simulate nitrogen transport and transformation in aquifers. The approach we are taking is a hybrid one: the reactive multispecies transport process is operator split into two steps: (1) the physical movement of the particles including the attachment/detachment to solid surfaces, which is modeled by a Lagrangian random-walk algorithm; and (2) multispecies reactions including biodegradation are modeled by coupling multiple Monod equations with other geochemical reactions. The coupled reaction system is solved by an ordinary differential equation solver. In order to solve the coupled system of equations, after step 1, the particles are converted to grid-based concentrations based on the mass and position of the particles, and after step 2 the newly calculated concentration values are mapped back to particles. The enhanced particle-tracking code is capable of simulating subsurface nitrogen transport and transformation in a three-dimensional domain with variably saturated conditions. Potential application of the enhanced code is to simulate subsurface nitrogen loading to the Chesapeake Bay and its tributaries. Implementation details, verification results of the enhanced code with one-dimensional analytical solutions and other existing numerical models will be presented in addition to a discussion of implementation challenges.

Micrometeoroid ablation simulated in the laboratory

NASA Astrophysics Data System (ADS)

Sternovsky, Zoltan; Thomas, Evan W.; DeLuca, Michael; Horanyi, Mihaly; Janches, Diego; Munsat, Tobin L.; Plane, John M. C.

2016-04-01

A facility is developed to simulate the ablation of micrometeoroids in laboratory conditions, which also allows measuring the ionization probability of the ablated material. An electrostatic dust accelerator is used to generate iron and meteoric analog particles with velocities 10-50 km/s. The particles are then introduced into a cell filled with nitrogen, air or carbon dioxide gas with pressures adjustable in the 0.02 - 0.5 Torr range, where the partial or complete ablation of the particle occurs over a short distance. An array of biased electrodes is used to collect the ionized products with spatial resolution along the ablating particles' path, allowing thus the study of the temporal resolution of the process. A simple ablation model is used to match the observations. For completely ablated particles the total collected charge directly yields the ionization efficiency for. The measurements using iron particles in N2 and air are in relatively good agreement with earlier data. The measurements with CO2 and He gases, however, are significantly different from the expectations.

Astrophysical particle acceleration mechanisms in colliding magnetized laser-produced plasmas

DOE PAGES

Fox, W.; Park, J.; Deng, W.; ...

2017-08-11

Significant particle energization is observed to occur in numerous astrophysical environments, and in the standard models, this acceleration occurs alongside energy conversion processes including collisionless shocks or magnetic reconnection. Recent platforms for laboratory experiments using magnetized laser-produced plasmas have opened opportunities to study these particle acceleration processes in the laboratory. Through fully kinetic particle-in-cell simulations, we investigate acceleration mechanisms in experiments with colliding magnetized laser-produced plasmas, with geometry and parameters matched to recent high-Mach number reconnection experiments with externally controlled magnetic fields. 2-D simulations demonstrate significant particle acceleration with three phases of energization: first, a “direct” Fermi acceleration driven bymore » approaching magnetized plumes; second, x-line acceleration during magnetic reconnection of anti-parallel fields; and finally, an additional Fermi energization of particles trapped in contracting and relaxing magnetic islands produced by reconnection. Furthermore, the relative effectiveness of these mechanisms depends on plasma and magnetic field parameters of the experiments.« less

Turbulence dissipation challenge: particle-in-cell simulations

NASA Astrophysics Data System (ADS)

Roytershteyn, V.; Karimabadi, H.; Omelchenko, Y.; Germaschewski, K.

2015-12-01

We discuss application of three particle in cell (PIC) codes to the problems relevant to turbulence dissipation challenge. VPIC is a fully kinetic code extensively used to study a variety of diverse problems ranging from laboratory plasmas to astrophysics. PSC is a flexible fully kinetic code offering a variety of algorithms that can be advantageous to turbulence simulations, including high order particle shapes, dynamic load balancing, and ability to efficiently run on Graphics Processing Units (GPUs). Finally, HYPERS is a novel hybrid (kinetic ions+fluid electrons) code, which utilizes asynchronous time advance and a number of other advanced algorithms. We present examples drawn both from large-scale turbulence simulations and from the test problems outlined by the turbulence dissipation challenge. Special attention is paid to such issues as the small-scale intermittency of inertial range turbulence, mode content of the sub-proton range of scales, the formation of electron-scale current sheets and the role of magnetic reconnection, as well as numerical challenges of applying PIC codes to simulations of astrophysical turbulence.

Dynamics of Aerosol Particles in Stationary, Isotropic Turbulence

NASA Technical Reports Server (NTRS)

Collins, Lance R.; Meng, Hui

2004-01-01

A detailed study of the dynamics of sub-Kolmogorov-size aerosol particles in stationary isotropic turbulence has been performed. The study combined direct numerical simulations (DNS; directed by Prof. Collins) and high-resolution experimental measurements (directed by Prof. Meng) under conditions of nearly perfect geometric and parametric overlap. The goal was to measure the accumulation of particles in low-vorticity regions of the flow that arises from the effect commonly referred to as preferential concentration. The grant technically was initiated on June 13, 2000; however, funding was not available until July 11, 2000. The grant was originally awarded to Penn State University (numerical simulations) and SUNY-Buffalo (experiments); however, Prof. Collins effort was moved to Cornell University on January 2002 when he joined that university. He completed the study there. A list of the specific tasks that were completed under this study is presented.

Dynamic simulations of the inhomogeneous sedimentation of rigid fibres

NASA Astrophysics Data System (ADS)

Butler, Jason E.; Shaqfeh, Eric S. G.

2002-10-01

We have simulated the dynamics of suspensions of fibres sedimenting in the limit of zero Reynolds number. In these simulations, the dominant inter-particle force arises from hydrodynamic interactions between the rigid, non-Brownian fibres. The simulation algorithm uses slender-body theory to model the linear and rotational velocities of each fibre. To include far-field interactions between the fibres, the line distribution of force on each fibre is approximated by making a Legendre polynomial expansion of the disturbance velocity on the fibre, where only the first two terms of the expansion are retained in the calculation. Thus, the resulting linear force distribution can be specified completely by a centre-of-mass force, a couple, and a stresslet. Short-range interactions between particles are included using a lubrication approximation, and an infinite suspension is simulated by using periodic boundary conditions. Our numerical results confirm that the sedimentation of these non-spherical, orientable particles differs qualitatively from the sedimentation of spherical particles. The simulations demonstrate that an initially homogeneous, settling suspension develops clusters, or streamers, which are particle rich surrounded by clarified fluid. The instability which causes the heterogeneous structure arises solely from hydrodynamic interactions which couple the particle orientation and the sedimentation rate in particle clusters. Depending upon the concentration and aspect ratio, the formation of clusters of particles can enhance the sedimentation rate of the suspension to a value in excess of the maximum settling speed of an isolated particle. The suspension of fibres tends to orient with gravity during the sedimentation process. The average velocities and orientations, as well as their distributions, compare favourably with previous experimental measurements.

Numerical Analysis of the Effect of Particle Shape and Adhesion on the Segregation of Powder Mixtures

NASA Astrophysics Data System (ADS)

Alizadeh Behjani, Mohammadreza; Hassanpour, Ali; Ghadiri, Mojtaba; Bayly, Andrew

2017-06-01

Segregation of granules is an undesired phenomenon in which particles in a mixture separate from each other based on the differences in their physical and chemical properties. It is, therefore, crucial to control the homogeneity of the system by applying appropriate techniques. This requires a fundamental understanding of the underlying mechanisms. In this study, the effect of particle shape and cohesion has been analysed. As a model system prone to segregation, a ternary mixture of particles representing the common ingredients of home washing powders, namely, spray dried detergent powders, tetraacetylethylenediamine, and enzyme placebo (as the minor ingredient) during heap formation is modelled numerically by the Discrete Element Method (DEM) with an aim to investigate the effect of cohesion/adhesion of the minor components on segregation quality. Non-spherical particle shapes are created in DEM using the clumped-sphere method based on their X-ray tomograms. Experimentally, inter particle adhesion is generated by coating the minor ingredient (enzyme placebo) with Polyethylene Glycol 400 (PEG 400). The JKR theory is used to model the cohesion/adhesion of coated enzyme placebo particles in the simulation. Tests are carried out experimentally and simulated numerically by mixing the placebo particles (uncoated and coated) with the other ingredients and pouring them in a test box. The simulation and experimental results are compared qualitatively and quantitatively. It is found that coating the minor ingredient in the mixture reduces segregation significantly while the change in flowability of the system is negligible.

A numerical framework for the direct simulation of dense particulate flow under explosive dispersal

NASA Astrophysics Data System (ADS)

Mo, H.; Lien, F.-S.; Zhang, F.; Cronin, D. S.

2018-05-01

In this paper, we present a Cartesian grid-based numerical framework for the direct simulation of dense particulate flow under explosive dispersal. This numerical framework is established through the integration of the following numerical techniques: (1) operator splitting for partitioned fluid-solid interaction in the time domain, (2) the second-order SSP Runge-Kutta method and third-order WENO scheme for temporal and spatial discretization of governing equations, (3) the front-tracking method for evolving phase interfaces, (4) a field function proposed for low-memory-cost multimaterial mesh generation and fast collision detection, (5) an immersed boundary method developed for treating arbitrarily irregular and changing boundaries, and (6) a deterministic multibody contact and collision model. Employing the developed framework, this paper further studies particle jet formation under explosive dispersal by considering the effects of particle properties, particulate payload morphologies, and burster pressures. By the simulation of the dispersal processes of dense particle systems driven by pressurized gas, in which the driver pressure reaches 1.01325× 10^{10} Pa (10^5 times the ambient pressure) and particles are impulsively accelerated from stationary to a speed that is more than 12000 m/s within 15 μ s, it is demonstrated that the presented framework is able to effectively resolve coupled shock-shock, shock-particle, and particle-particle interactions in complex fluid-solid systems with shocked flow conditions, arbitrarily irregular particle shapes, and realistic multibody collisions.

Distance within colloidal dimers probed by rotation-induced oscillations of scattered light.

PubMed

van Vliembergen, Roland W L; van IJzendoorn, Leo J; Prins, Menno W J

2016-01-25

Aggregation processes of colloidal particles are of broad scientific and technological relevance. The earliest stage of aggregation, when dimers appear in an ensemble of single particles, is very important to characterize because it opens routes for further aggregation processes. Furthermore, it represents the most sensitive phase of diagnostic aggregation assays. Here, we characterize dimers by rotating them in a magnetic field and by recording the angle dependence of light scattering. At small scattering angles, the scattering cross section can be approximated by the total cross-sectional area of the dimer. In contrast, at scattering angles around 90 degrees, we reveal that the dependence of the scattering cross section on the dimer angle shows a series of peaks per single 2π rotation of the dimers. These characteristics originate from optical interactions between the two particles, as we have verified with two-particle Mie scattering simulations. We have studied in detail the angular positions of the peaks. It appears from simulations that the influence of particle size polydispersity, Brownian rotation and refractive index on the angular positions of the peaks is relatively small. However, the angular positions of the peaks strongly depend on the distance between the particles. We find a good correspondence between measured data and calculations for a gap of 180 nm between particles having a diameter of 1 micrometer. The experiment and simulations pave the way for extracting distance-specific data from ensembles of dimerizing colloidal particles, with application for sensitive diagnostic aggregation assays.

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

DTIC Science & Technology

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

Intercomparison study and optical asphericity measurements of small ice particles in the CERN CLOUD experiment

NASA Astrophysics Data System (ADS)

Nichman, Leonid; Järvinen, Emma; Dorsey, James; Connolly, Paul; Duplissy, Jonathan; Fuchs, Claudia; Ignatius, Karoliina; Sengupta, Kamalika; Stratmann, Frank; Möhler, Ottmar; Schnaiter, Martin; Gallagher, Martin

2017-09-01

Optical probes are frequently used for the detection of microphysical cloud particle properties such as liquid and ice phase, size and morphology. These properties can eventually influence the angular light scattering properties of cirrus clouds as well as the growth and accretion mechanisms of single cloud particles. In this study we compare four commonly used optical probes to examine their response to small cloud particles of different phase and asphericity. Cloud simulation experiments were conducted at the Cosmics Leaving OUtdoor Droplets (CLOUD) chamber at European Organisation for Nuclear Research (CERN). The chamber was operated in a series of multi-step adiabatic expansions to produce growth and sublimation of ice particles at super- and subsaturated ice conditions and for initial temperatures of -30, -40 and -50 °C. The experiments were performed for ice cloud formation via homogeneous ice nucleation. We report the optical observations of small ice particles in deep convection and in situ cirrus simulations. Ice crystal asphericity deduced from measurements of spatially resolved single particle light scattering patterns by the Particle Phase Discriminator mark 2 (PPD-2K, Karlsruhe edition) were compared with Cloud and Aerosol Spectrometer with Polarisation (CASPOL) measurements and image roundness captured by the 3View Cloud Particle Imager (3V-CPI). Averaged path light scattering properties of the simulated ice clouds were measured using the Scattering Intensity Measurements for the Optical detectioN of icE (SIMONE) and single particle scattering properties were measured by the CASPOL. We show the ambiguity of several optical measurements in ice fraction determination of homogeneously frozen ice in the case where sublimating quasi-spherical ice particles are present. Moreover, most of the instruments have difficulties of producing reliable ice fraction if small aspherical ice particles are present, and all of the instruments cannot separate perfectly spherical ice particles from supercooled droplets. Correlation analysis of bulk averaged path depolarisation measurements and single particle measurements of these clouds showed higher R2 values at high concentrations and small diameters, but these results require further confirmation. We find that none of these instruments were able to determine unambiguously the phase of the small particles. These results have implications for the interpretation of atmospheric measurements and parametrisations for modelling, particularly for low particle number concentration clouds.

Particle Acceleration and Heating Processes at the Dayside Magnetopause

NASA Astrophysics Data System (ADS)

Berchem, J.; Lapenta, G.; Richard, R. L.; El-Alaoui, M.; Walker, R. J.; Schriver, D.

2017-12-01

It is well established that electrons and ions are accelerated and heated during magnetic reconnection at the dayside magnetopause. However, a detailed description of the actual physical mechanisms driving these processes and where they are operating is still incomplete. Many basic mechanisms are known to accelerate particles, including resonant wave-particle interactions as well as stochastic, Fermi, and betatron acceleration. In addition, acceleration and heating processes can occur over different scales. We have carried out kinetic simulations to investigate the mechanisms by which electrons and ions are accelerated and heated at the dayside magnetopause. The simulation model uses the results of global magnetohydrodynamic (MHD) simulations to set the initial state and the evolving boundary conditions of fully kinetic implicit particle-in-cell (iPic3D) simulations for different solar wind and interplanetary magnetic field conditions. This approach allows us to include large domains both in space and energy. In particular, some of these regional simulations include both the magnetopause and bow shock in the kinetic domain, encompassing range of particle energies from a few eV in the solar wind to keV in the magnetospheric boundary layer. We analyze the results of the iPic3D simulations by discussing wave spectra and particle velocity distribution functions observed in the different regions of the simulation domain, as well as using large-scale kinetic (LSK) computations to follow particles' time histories. We discuss the relevance of our results by comparing them with local observations by the MMS spacecraft.

Advances in the simulation and automated measurement of well-sorted granular material: 1. Simulation

USGS Publications Warehouse

Daniel Buscombe,; Rubin, David M.

2012-01-01

1. In this, the first of a pair of papers which address the simulation and automated measurement of well-sorted natural granular material, a method is presented for simulation of two-phase (solid, void) assemblages of discrete non-cohesive particles. The purpose is to have a flexible, yet computationally and theoretically simple, suite of tools with well constrained and well known statistical properties, in order to simulate realistic granular material as a discrete element model with realistic size and shape distributions, for a variety of purposes. The stochastic modeling framework is based on three-dimensional tessellations with variable degrees of order in particle-packing arrangement. Examples of sediments with a variety of particle size distributions and spatial variability in grain size are presented. The relationship between particle shape and porosity conforms to published data. The immediate application is testing new algorithms for automated measurements of particle properties (mean and standard deviation of particle sizes, and apparent porosity) from images of natural sediment, as detailed in the second of this pair of papers. The model could also prove useful for simulating specific depositional structures found in natural sediments, the result of physical alterations to packing and grain fabric, using discrete particle flow models. While the principal focus here is on naturally occurring sediment and sedimentary rock, the methods presented might also be useful for simulations of similar granular or cellular material encountered in engineering, industrial and life sciences.

Aerobiological Stabilities of Different Species of Gram-Negative Bacteria, Including Well-Known Biothreat Simulants, in Single-Cell Particles and Cell Clusters of Different Compositions

PubMed Central

Skogan, Gunnar

2017-01-01

ABSTRACT The ability to perform controlled experiments with bioaerosols is a fundamental enabler of many bioaerosol research disciplines. A practical alternative to using hazardous biothreat agents, e.g., for detection equipment development and testing, involves using appropriate model organisms (simulants). Several species of Gram-negative bacteria have been used or proposed as biothreat simulants. However, the appropriateness of different bacterial genera, species, and strains as simulants is still debated. Here, we report aerobiological stability characteristics of four species of Gram-negative bacteria (Pantoea agglomerans, Serratia marcescens, Escherichia coli, and Xanthomonas arboricola) in single-cell particles and cell clusters produced using four spray liquids (H2O, phosphate-buffered saline[PBS], spent culture medium[SCM], and a SCM-PBS mixture). E. coli showed higher stability in cell clusters from all spray liquids than the other species, but it showed similar or lower stability in single-cell particles. The overall stability was higher in cell clusters than in single-cell particles. The highest overall stability was observed for bioaerosols produced using SCM-containing spray liquids. A key finding was the observation that stability differences caused by particle size or compositional changes frequently followed species-specific patterns. The results highlight how even moderate changes to one experimental parameter, e.g., bacterial species, spray liquid, or particle size, can strongly affect the aerobiological stability of Gram-negative bacteria. Taken together, the results highlight the importance of careful and informed selection of Gram-negative bacterial biothreat simulants and also the accompanying particle size and composition. The outcome of this work contributes to improved selection of simulants, spray liquids, and particle size for use in bioaerosol research. IMPORTANCE The outcome of this work contributes to improved selection of simulants, spray liquids, and particle size for use in bioaerosol research. Taken together, the results highlight the importance of careful and informed selection of Gram-negative bacterial biothreat simulants and also the accompanying particle size and composition. The results highlight how even moderate changes to one experimental parameter, e.g., bacterial species, spray liquid, or particle size, can strongly affect the aerobiological stability of Gram-negative bacteria. A key finding was the observation that stability differences caused by particle size or compositional changes frequently followed species-specific patterns. PMID:28687646