Mathematical modeling and simulations of stress mitigation by coating polycrystalline particles in lithium-ion batteries

A chemo-mechanical model is developed to investigate the effects on the stress development of the coating of polycrystalline Ni-rich LiNixMnyCo_(z)O_(2)(x≥0.8)(NMC)particles with poly(3,4-ethylenedioxythiophene)(PEDOT).The simulation results show that the coating of primary NMC particles significantly reduces the stress generation by efficiently accommodating the volume change associated with the lithium diffusion,and the coating layer plays roles both as a cushion against the volume change and a channel for the lithium transport,promoting the lithium distribution across the secondary particles more homogeneously.Besides,the lower stiffness,higher ionic conductivity,and larger thickness of the coating layer improve the stress mitigation.This paper provides a mathematical framework for calculating the chemo-mechanical responses of anisotropic electrode materials and fundamental insights into how the coating of NMC active particles mitigates stress levels.

Sample size adaptive strategy for time-dependent Monte Carlo particle transport simulation

When multiphysics coupling calculations contain time-dependent Monte Carlo particle transport simulations, these simulations often account for the largest part of the calculation time, which is insufferable in certain important cases. This study proposes an adaptive strategy for automatically adjusting the sample size to fulfil more reasonable simulations. This is realized based on an extension of the Shannon entropy concept and is essentially different from the popular methods in timeindependent Monte Carlo particle transport simulations, such as controlling the sample size according to the relative error of a target tally or by experience. The results of the two models show that this strategy can yield almost similar results while significantly reducing the calculation time. Considering the efficiency, the sample size should not be increased blindly if the efficiency cannot be enhanced further. The strategy proposed herein satisfies this requirement.

Validation of the current and pressure coupling schemes with nonlinear simulations of TAE and analysis on the linear stability of tearing mode in the presence of energetic particles

Both current and pressure coupling schemes have been adopted in the hybrid kinetic–magnetohydrodynamic code CLT-K recently.Numerical equivalences between these two coupling schemes are strictly verified under different approximations.First,when considering only the perturbed distribution function of energetic particles(EPs),the equivalence can be proved analytically.Second,when both the variations of the magnetic field and the EP distribution function are included,the current and pressure coupling schemes numerically produce the same result in the nonlinear simulations.On this basis,the influences of co-/counter-passing and trapped EPs on the linear stabilities of the m/n=2/1 tearing mode(TM)have been investigated(where m and n represent the poloidal and toroidal mode numbers,respectively).The results of scanningβh of EPs show that the co-passing and trapped EPs are found to stabilize the TM,while the counter-passing EPs tend to destabilize the TM.The behind(de)stabilization mechanisms of the TM by EPs are carefully analyzed.Furthermore,after exceeding critical EP betas,the same branch of the high-frequency mode is excited by co-/counterpassing and trapped EPs,which is identified as the m/n=2/1 energetic particle mode.

An efficient non-iterative smoothed particle hydrodynamics fluid simulation method with variable smoothing length

In classical smoothed particle hydrodynamics(SPH)fluid simulation approaches,the smoothing length of Lagrangian particles is typically constant.One major disadvantage is the lack of adaptiveness,which may compromise accuracy in fluid regions such as splashes and surfaces.Attempts to address this problem used variable smoothing lengths.Yet the existing methods are computationally complex and non-efficient,because the smoothing length is typically calculated using iterative optimization.Here,we propose an efficient non-iterative SPH fluid simulation method with variable smoothing length(VSLSPH).VSLSPH correlates the smoothing length to the density change,and adaptively adjusts the smoothing length of particles with high accuracy and low computational cost,enabling large time steps.Our experimental results demonstrate the advantages of the VSLSPH approach in terms of its simulation accuracy and efficiency.

Numerical Simulation of Viscous Flow Through Spherical Particle Assemblage with the Modified Cell Model

The cell model developed since 1950s is a useful tool forexploring the behavior of particle assemblages, but it demandsfurther careful development of the outer boundary conditions so thatinteraction in a particle swarm is better represented. In this paper,the cell model and its development were reviewed, and themodifications of outer cell boundary conditions were suggested. Atthe cell outer boundary, the restriction of uniform liquid flow wasremoved in our simulation conducted in the reference frame fixed withthe particle.

Numerical simulation of predicting and reducing solid particle erosion of solid-liquid two-phase flow in a choke

Chokes are one of the most important components of downhole flow-control equipment. The particle erosion mathematical model, which considers particle-particle interaction, was established and used to simulate solid particle movement as well as particle erosion characteristics of the solid-liquid two-phase flow in a choke. The corresponding erosion reduction approach by setting ribs on the inner wall of the choke was advanced. This mathematical model includes three parts： the flow field simulation of the continuous carrier fluid by an Eulerian approach, the particle interaction simulation using the discrete particle hard sphere model by a Lagrangian approach and calculation of erosion rate using semiempirical correlations. The results show that particles accumulated in a narrow region from inlet to outlet of the choke and the dominating factor affecting particle motion is the fluid drag force. As a result, the optimization of rib geometrical parameters indicates that good anti-erosion performance can be achieved by four ribs, each of them with a height （H） of 3 mm and a width （B） of 5 mm equaling the interval between ribs （L）.

DEM simulation of particle flow on a single deck banana screen

A mathematical study of particle flow on a banana screen deck using the discrete element method (DEM) was presented in this paper. The motion characteristics and penetrating mechanisms of particles on the screen deck were studied. Effects of geometric parameters of screen deck on banana screening process were also investigated. The results show that when the values of inclination of discharge and increment of screen deck inclination are 10° and 5° respectively, the banana screening process get a good screening performance in the simulation. The relationship between screen deck length and screening efficiency was further confirmed. The conclusion that the screening efficiency will not significantly increase when the deck length L≥430 mm (L/B ≥ 3.5) was obtained, which can provide theoretical basis for the optimization of banana screen.

NUMERICAL SIMULATION OF THREE DIMENSIONAL GAS-PARTICLE FLOW IN A SPIRAL CYCLONE

The three-dimension gas-particle flow in a spiral cyclone is simulated nu- merically in this paper. The gas flow field was obtained by solving the three-dimension Navier-Stokes equations with Reynolds Stress Model （RSM）. It is shown that there are two regions in the cyclone, the steadily tangential flow in the spiral channel and the combined vortex flow in the centre. Numerical results for particles trajectories show that the initial position of the particle at the inlet plane substantially affects its trajectory in the cyclone. The particle collection efficiency curves at different inlet velocities were obtained and the effects of inlet flow rate On the performance of the spiral cyclone were presented. Numerical results also show that the increase of flow rate leads to the increase of particles collection efficiency, but the pressure drop increases sharply.

Computational modeling of free-surface slurry flow problems using particle simulation method

The particle simulation method is used to solve free-surface slurry flow problems that may be encountered in several scientific and engineering fields.The main idea behind the use of the particle simulation method is to treat granular or other materials as an assembly of many particles.Compared with the continuum-mechanics-based numerical methods such as the finite element and finite volume methods,the movement of each particle is accurately described in the particle simulation method so that the free surface of a slurry flow problem can be automatically obtained.The major advantage of using the particle simulation method is that only a simple numerical algorithm is needed to solve the governing equation of a particle simulation system.For the purpose of illustrating how to use the particle simulation method to solve free-surface flow problems,three examples involving slurry flow on three different types of river beds have been considered.The related particle simulation results obtained from these three examples have demonstrated that:1) The particle simulation method is a promising and useful method for solving free-surface flow problems encountered in both the scientific and engineering fields;2) The shape and irregular roughness of a river bed can have a significant effect on the free surface morphologies of slurry flow when it passes through the river bed.

Large eddy simulation of the gas-particle turbulent wake flow

To find out the detailed characteristics of the coherent structures and associated particle dispersion in free shear flow, large eddy simulation method was adopted to investigate a two-dimensional particleladen wake flow. The well-known Sub-grid Scale mode introduced by Smagorinsky was employed to simulate the gas flow field and Lagrangian approach was used to trace the particles. The results showed that the typical large-scale vortex structures exhibit a stable counter rotating arrangement of opposite sign, and alternately form from the near wall region, shed and move towards the downstream positions of the wake with the development of the flow. For particle dispersion, the Stokes number of particles is a key parameter. At the Stokes numbers of 1.4 and 3.8 the particles concentrate highly in the outer boundary regions. While the particles congregate densely in the vortex core regions at the Stokes number of 0. 15, and the particles at Stokes number of 15 assemble in the vortex braid regions and the rib regions between the adjoining vortex structures.

Grain growth simulation with the second phase particle pinning for heat-affected zone of microalloyed steel welds

The second phase particle dispersed in microalloyed steel has different effects on grain growth depending on their size and volume fiaction of the second phase particles which will change during welding thermal cycles. The particle coarsening and dissolution kinetics model was analyzed for continuous heating and cooling. In addition, based on experimental data, the coupled equation of grain growth was established by introducing limited size of grain growth with the consideration of the second phase particles pinning effects. Using Monte Carlo method based on experimental data model, the grain growth simulation for heat-affected zone of microalloyed steel welds was achieved. The calculating results were well in agreement with that of experiments.

Numerical simulation of flow field and residence time of nanoparticles in a 1000-ton industrial multi-jet combustion reactor

In this work,by establishing a three-dimensional physical model of a 1000-ton industrial multi-jet combustion reactor,a hexahedral structured grid was used to discretize the model.Combined with realizable k–εmodel,eddy-dissipation-concept,discrete-ordinate radiation model,hydrogen 19-step detailed reaction mechanism,air age user-defined-function,velocity field,temperature field,concentration field and gas arrival time in the reactor were numerically simulated.The Euler–Lagrange method combined with the discrete-phase-model was used to reveal the flow characteristics of particles in the reactor,and based on this,the effects of the reactor aspect ratios,central jet gas velocity and particle size on the flow field characteristics and particle back-mixing degree in the reactor were investigated.The results show that with the decrease of aspect ratio in the combustion reactors,the velocity and temperature attenuation in the reactor are intensified,the vortex phenomenon is aggravated,and the residence time distribution of nanoparticles is more dispersed.With the increase in the central jet gas velocities in reactors,the vortex lengthens along the axis,the turbulence intensity increases,and the residence time of particles decreases.The back-mixing degree and residence time of particles in the reactor also decrease with the increase in particle size.The simulation results can provide reference for the structural regulation of nanoparticles and the structural design of combustion reactor in the process of gas combustion synthesis.

Numerical Simulations of the Equations of Particle Motion in the Gas Flow

Under the assumption of considering the gravity and without gravity, two different acceleration models to describe particle’ motion in the gas flow are formulated, respectively. The corresponding numerical simulations of these models do not only show the trend of the velocity of the particle in different density and particle diameter sizes, but also the relationship between the maximum particle velocity and its diameter size.

Implicit electrostatic particle-in-cell/Monte Carlo simulation for the magnetized plasma:Algorithms and application in gas-inductive breakdown

An implicit electrostatic particle-in-cell/Monte Carlo （PIC/MC） algorithm is developed for the magnetized discharging device simulation. The inductive driving force can be considered. The direct implicit PIC algorithm （DIPIC） and energy conservation scheme are applied together and the grid heating can be eliminated in most cases. A tensor-susceptibility Poisson equation is constructed. Its discrete form is made up by a hybrid scheme in one-dimensional （1D） and two- dimensional （2D） cylindrical systems. A semi-coarsening multigrid method is used to solve the discrete system. The algorithm is applied to simulate the cylindrical magnetized target fusion （MTF） pre-ionization process and get qualitatively correct results. The potential application of the algorithm is discussed briefly.

Numerical Simulation of Ionization Enhancement in the Topside Ionosphere of Cusp Foot-Point Region Caused by Low Energy Particle Precipitation

The Graz Ionospheric Flux Tube Simulations （GIFTS） has been improved. The improved GIFTS model was used to numerically investigate the energy particle precipitation on the distribution of electron density in the ionospheric cusp foot-point region under conditions of large plasma convection during magnetic storm. After including the effects of low energy incident particles, the ionospheric electron densities increase remarkably above altitude of -250 km, showing a peak at about 350 km. The percent enhancements of electron densities increase gradually with altitude, exceed- ing 60% near the upper boundary of the calculation. The calculated ionospheric F2-peak was remarkably enhanced and lifted up by the incident low energy electrons.

Monte Carlo Simulation of Laser-Ablated Particle Splitting Dynamic in a Low Pressure Inert Gas

A Monte Carlo simulation method with an instantaneous density dependent meanfree-path of the ablated particles and the Ar gas is developed for investigating the transport dynamics of the laser-ablated particles in a low pressure inert gas.The ablated-particle density and velocity distributions are analyzed.The force distributions acting on the ablated particles are investigated.The influence of the substrate on the ablated-particle velocity distribution and the force distribution acting on the ablated particles are discussed.The Monte Carlo simulation results approximately agree with the experimental data at the pressure of 8 Pa to 17 Pa.This is helpful to investigate the gas phase nucleation and growth mechanism of nanoparticles.

Linear hybrid simulations of low-frequency fishbone instability driven by energetic passing particles in tokamak plasmas

A linear simulation study of energetic passing particle-driven low-frequency fishbone instability in tokamak plasmas has been carried out using the global kinetic-MHD(magnetohydrodynamics)hybrid code M3D-K.This work is focused on the interaction of energetic passing beam ions and n=1 mode with a monotonic safety factor q profile and q_(0)<1.Specifically,the stability and mode frequency as well as mode structure of the n=1mode are calculated for scans of parameter values of beam ion beta,beam ion injection energy,beam ion orbit width,beam ion beta profile,as well as background plasma beta.The excited modes are identified as a low-frequency fishbone with the corresponding resonance of w_(φ)+w_(θ)=w,where w_(φ)is the beam ion toroidal transit frequency and w_(θ)is the beam ion poloidal transit frequency.The simulated mode frequency is approximately proportional to the beam ion injection energy and beam ion orbit width.The mode structure is similar to that of internal kink mode.These simulation results are similar to the analytic theory of Yu et al.

Measurement and simulation of the two-phase velocity correlation in sudden-expansion gas-particle flows

In this paper the present authors measured the gas-particle two-phase velocity correlation in sudden expansion gas-particle flows with a phase Doppler particle anemometer （PDPA） and simulated the system behavior by using both a Reynolds-averaged Navier-Stokes （RANS） model and a large-eddy simulation （LES）. The results of the measurements yield the axial and radial time-averaged velocities as well as the fluctuation velocities of gas and three particle-size groups （30μm, 50μm, and 95μm） and the gasparticle velocity correlation for 30μm and 50μm particles. From the measurements, theoretical analysis, and simulation, it is found that the two-phase velocity correlation of sudden-expansion flows, like that of jet flows, is less than the gas and particle Reynolds stresses. What distinguishes the two-phase velocity correlations of sudden-expansion flow from those of jet and channel flows is the absence of a clear relationship between the two-phase velocity correlation and particle size in sudden-expansion flows. The measurements, theoretical analysis, and numerical simulation all lead to the above-stated conclusions. Quantitatively, the results of the LES are better than those of the RANS model.

Study of deep transportation and plugging performance of deformable gel particles in porous media

Deformable gel particles(DGPs) possess the capability of deep profile control and flooding. However, the deep migration behavior and plugging mechanism along their path remain unclear. Breakage, an inevitable phenomenon during particle migration, significantly impacts the deep plugging effect. Due to the complexity of the process, few studies have been conducted on this subject. In this paper, we conducted DGP flow experiments using a physical model of a multi-point sandpack under various injection rates and particle sizes. Particle size and concentration tests were performed at each measurement point to investigate the transportation behavior of particles in the deep part of the reservoir. The residual resistance coefficient and concentration changes along the porous media were combined to analyze the plugging performance of DGPs. Furthermore, the particle breakage along their path was revealed by analyzing the changes in particle size along the way. A mathematical model of breakage and concentration changes along the path was established. The results showed that the passage after breakage is a significant migration behavior of particles in porous media. The particles were reduced to less than half of their initial size at the front of the porous media. Breakage is an essential reason for the continuous decreases in particle concentration, size, and residual resistance coefficient. However, the particles can remain in porous media after breakage and play a significant role in deep plugging. Higher injection rates or larger particle sizes resulted in faster breakage along the injection direction, higher degrees of breakage, and faster decreases in residual resistance coefficient along the path. These conditions also led to a weaker deep plugging ability. Smaller particles were more evenly retained along the path, but more particles flowed out of the porous media, resulting in a poor deep plugging effect. The particle size is a function of particle size before injection, transport distance, and different injection parameters(injection rate or the diameter ratio of DGP to throat). Likewise, the particle concentration is a function of initial concentration, transport distance, and different injection parameters. These models can be utilized to optimize particle injection parameters, thereby achieving the goal of fine-tuning oil displacement.

Analysis of microwave propagation in a time-varying plasma slab with particle-in-cell simulations

Continuous microwave propagation through a time-varying plasma and frequency up-conversion has been demonstrated by particle-in-cell (PIC) simulation. In principle, it is possible to transform a 2.45 GHz source radiation to an arbitrary larger frequency radiation. The energy conversion is also obtained by the theoretical analysis and has been testified by PIC simulation. The source wave was propagating in a parallel plate waveguide locally filled with the ionized gas. In this paper we would discuss the effects of the rise time, the plasma length, the switching time and the collision frequency on the energy conversion, and the methods to improve the upshift wave energy are proposed. We also put forward the new concept of the critical values of the rise time and the source wave amplitude to provide a theoretical basis for the selection of parameters in the experiments.