Uniformly stable numerical schemes for the Boltzmann equation preserving the compressible Navier–Stokes asymptotics

In this paper, we develop a numerical method to solve Boltzmann like equations of kinetic theory which is able to capture the compressible Navier–Stokes dynamics at small Knudsen numbers. Our approach is based on the micro/macro decomposition technique, which applies to general collision operators. This decomposition is performed in all the phase space and leads to an equivalent formulation of the Boltzmann (or BGK) equation that couples a kinetic equation with macroscopic ones. This new formulation is then discretized with a semi-implicit time scheme combined with a staggered grid space discretization. Finally, several numerical tests are presented in order to illustrate the efficiency of our approach. Incidentally, we also introduce in this paper a modification of a standard splitting method that allows to preserve the compressible Navier–Stokes asymptotics in the case of the simplified BGK model. Up to our knowledge, this property is not known for general collision operators.     

Compactivity and transmission of stress in granular materials

We outline a statistical-mechanical theory of granular materials. Stress propagation and force fluctuations in static granular media are still poorly understood. We develop the statistical-mechanical theory that delivers the fundamental equations of stress equilibrium. The formalism is based on the assumptions that grains are rigid, cohesionless, and that friction is perfect. Since grains are assumed perfectly rigid, no strain or displacement field can enter the equations for static equilibrium of the stress field. The complete system of equations for the stress tensor is derived from the equations of intergranular force and torque balance, given the geometric specification of the material. These new constitutive equations are indeed fundamental and are based on relations between various components of the stress tensor within the material, and depend on the topology of the granular packing. The problem of incorporating into the formalism the "no tensile forces" constraint is considered. The compactivity concept is reviewed. We discuss the relation between the concept of compactivity and the problem of stress transmission. (c) 1999 American Institute of Physics.     

Granular statistical mechanics – a personal perspective

The science of granular matter has expanded from an activity for specialised engineering applications to a fundamental field in its own right. This has been accompanied by an explosion of research and literature, which cannot be reviewed in one paper. A key to progress in this field is the formulation of a statistical mechanical formalism that could help develop equations of state and constitutive relations. This paper aims at reviewing some milestones in this direction. An essential basic step toward the development of any static and quasi-static theory of granular matter is a systematic and useful method to quantify the grain-scale structure and we start with a review of such a method. We then review and discuss the ongoing attempt to construct a statistical mechanical theory of granular systems. Along the way, we will clarify a number of misconceptions in the field, as well as highlight several outstanding problems.     

Second law of thermodynamics in volume diffusion hydrodynamics in multicomponent gas mixtures

We presented the thermodynamic structure of a new continuum flow model for multicomponent gas mixtures. The continuum model is based on a volume diffusion concept involving specific species. It is independent of the observer?s reference frame and enables a straightforward tracking of a selected species within a mixture composed of a large number of constituents. A method to derive the second law and constitutive equations accompanying the model is presented. Using the configuration of a rotating fluid we illustrated an example of non-classical flow physics predicted by new contributions in the entropy and constitutive equations.     

炸药爆轰的连续介质本构模型和数值计算方法

假定炸药和爆轰产物处于局部热力学平衡状态, 即它们的压力和温度相同, 利用热力学基本关系建立炸药爆轰过程的连续介质本构模型的一般理论框架. 在此框架下, 炸药爆轰本构模型由一组常微分方程构成, 包括炸药和爆轰产物的状态方程、简单混合法则、化学反应速率方程和能量守恒方程, 易于由成熟的计算方法如梯形法等进行求解. 一组广义Maxwell型非线性固体本构形式的微分方程描述了压力和温度随时间的演化速率与应变率和化学反应速率的关系, 借助简单混合物理论, 其中的系数由炸药和爆轰产物的材料参数确定. 未反应的炸药和爆轰产物采用JWL状态方程, 化学反应率方程采用Lee-Tarver点火-燃烧二项式模型, 模拟PBX-9404炸药的一维冲击波起爆过程和爆轰波传播过程. 计算结果表明了本文给出的本构模型和相应计算方法的有效性. 关键词： 炸药爆轰 本构模型 化学反应率方程 数值模拟     

地球外核热对流运动的区域分解多重网格并行数值模拟

旋转球层中热对流运动的数值模拟是地球发电机模型的重要组成部分,对研究地球发电机作用机理具有重要意义.本文设计一个基于国产超级计算平台并行性能良好的地球外核热对流运动并行数值模型.时间积分方案采用与Crank-Nicolson格式和二阶Adams-Bashford公式相结合的近似分解分步法,空间离散基于立方球网格的二阶精度有限体积格式.所得到的两个大规模稀疏线性代数方程组采用带预处理的Krylov子空间迭代法进行求解.为加速迭代求解过程及提高并行性能,迭代过程采用区域分解多重网格的多层限制型加法Schwarz预处理子,减少了求解程序的计算时间,提高了数值模型的并行性能,模型被很好地扩展到上万处理器核数.数值模拟结果与基准模型算例0的参考值吻合得很好.     

Nonlinear rheological models for structured interfaces

The GENERIC formalism is a formulation of nonequilibrium thermodynamics ideally suited to develop nonlinear constitutive equations for the stress-deformation behavior of complex interfaces. Here we develop a GENERIC model for multiphase systems with interfaces displaying nonlinear viscoelastic stress-deformation behavior. The link of this behavior to the microstructure of the interface is described by including a scalar and a tensorial structural variable in the set of independent surface variables. We derive an expression for the surface stress tensor in terms of these structural variables, and a set of general nonlinear time evolution equations for these variables, coupling them to the deformation field. We use these general equations to develop a number of specific models, valid for application near equilibrium, or valid for application far beyond equilibrium.     

On dual Schur domain decomposition method for linear first-order transient problems

This paper addresses some numerical and theoretical aspects of dual Schur domain decomposition methods for linear first-order transient partial differential equations. The spatially discrete system of equations resulting from a dual Schur domain decomposition method can be expressed as a system of differential-algebraic equations (DAEs). In this work, we consider the trapezoidal family of schemes for integrating the ordinary differential equations (ODEs) for each subdomain and present four different coupling methods, corresponding to different algebraic constraints, for enforcing kinematic continuity on the interface between the subdomains. Unlike the continuous formulation, the discretized formulation of the transient problem is unable to enforce simultaneously the continuity of both the primary variable and its rate along the subdomain interface (except for the backward Euler method).Method 1 (d-continuity) is based on the conventional approach using continuity of the primary variable and we show that this method is unstable for a lot of commonly used time integrators including the mid-point rule. To alleviate this difficulty, we propose a new Method 2 (modified d-continuity) and prove its stability for coupling all time integrators in the trapezoidal family (except the forward Euler). Method 3 (v-continuity) is based on enforcing the continuity of the time derivative of the primary variable. However, this constraint introduces a drift in the primary variable on the interface. We present Method 4 (Baumgarte stabilized) which uses Baumgarte stabilization to limit this drift and we derive bounds for the stabilization parameter to ensure stability. Our stability analysis is based on the “energy” method, and one of the main contributions of this paper is the extension of the energy method (which was previously introduced in the context of numerical methods for ODEs) to assess the stability of numerical formulations for index-2 differential-algebraic equations (DAEs). Finally, we present numerical examples to corroborate our theoretical predictions.     

Constitutive relations for steady flows of dense granular liquids

The micropolar model is a continuum-mechanical model suited to describe a collection of particles interacting via forces and couples. When applied to dense granular liquids that model must display some specific features because of the peculiarities of the frictional forces. We want here to stress on some of those specific features including the existence of two kinds of fluctuating kinetic energies (for translation and rotation), their evolution equations in which enters the mean dissipation rate, and how an estimation (or numerical calculation) of the dissipation rate can lead to the constitutive laws of dense granular liquids in steady flows.     

反应扩散模型在图灵斑图中的应用及数值模拟

反应扩散方程模型常被用于描述生物学中斑图的形成.从反应扩散模型出发,理论推导得到GiererMeinhardt模型的斑图形成机理,解释了非线性常微分方程系统的稳定常数平衡态在加入扩散项后会发生失稳并产生图灵斑图的过程.通过计算该模型,得到图灵斑图产生的参数条件.数值方法中采用一类有效的高精度数值格式,即在空间离散条件下采用Chebyshev谱配置方法,在时间离散条件下采用紧致隐积分因子方法.该方法结合了谱方法和紧致隐积分因子方法的优点,具有精度高、稳定性好、存储量小等优点.数值模拟表明,在其他条件一定的情况下,系统控制参数κ取不同值对于斑图的产生具有重要的影响,数值结果验证了理论结果.     

An angular multigrid method for computing mono-energetic particle beams in Flatland

Beams of microscopic particles penetrating scattering background matter play an important role in several applications. The parameter choices made here are motivated by the problem of electron-beam cancer therapy planning. Mathematically, a steady particle beam penetrating matter, or a configuration of several such beams, is modeled by a boundary value problem for a Boltzmann equation. Grid-based discretization of such a problem leads to a system of algebraic equations. This system is typically very large because of the large number of independent variables in the Boltzmann equation—six if no dimension-reducing assumptions other than time independence are made. If grid-based methods are to be practical for these problems, it is therefore necessary to develop very fast solvers for the discretized problems. For beams of mono-energetic particles interacting with a passive background, but not with each other, in two space dimensions, the first author proposed such a solver, based on angular domain decomposition, some time ago. Here, we propose and test an angular multigrid algorithm for the same model problem. Our numerical experiments show rapid, grid-independent convergence. For high-resolution calculations, our method is substantially more efficient than the angular domain decomposition method. In addition, unlike angular domain decomposition, the angular multigrid method works well even when the angular diffusion coefficient is fairly large.     

Rational Chebyshev pseudospectral approach for solving Thomas-Fermi equation

In this Letter we propose a pseudospectral method for solving Thomas-Fermi equation which is a nonlinear ordinary differential equation on semi-infinite interval. This approach is based on rational Chebyshev pseudospectral method. This method reduces the solution of this problem to the solution of a system of algebraic equations. Comparison with some numerical solutions shows that the present solution is highly accurate.     

Discrete element modeling of triboelectric charging of insulating materials in vibrated granular beds

The triboelectric charging of granular insulating materials is very difficult to predict because of the complex physical mechanism involved in this process. The aim of this paper is to describe in detail the implementation of a numerical model of the tribocharging process taking place in vertically-vibrated beds of granular plastics. The charge exchanged in granule-to-granule and granule-to-wall collisions is computed by taking into account some electrical properties of the respective materials, their area of contact and the effect of the electric field generated by a system of high-voltage electrodes and by the charges of the granules themselves. The electrical model is coupled with the Discrete Element Method (DEM) which undertakes the whole granular dynamics and allows to compute accurately the contact surface of two colliding particles which is involved in the triboelectric charging model.Beside the numerical simulations an experiment has been conducted with mixtures of mm-size polyamide and polycarbonate granules in a laboratory vibrated bed to validate the model. The numerical results have been found to be in good agreement with the experimental ones.     

Rational Legendre pseudospectral approach for solving nonlinear differential equations of Lane–Emden type

Lane–Emden equation is a nonlinear singular equation in the astrophysics that corresponds to the polytropic models. In this paper, a pseudospectral technique is proposed to solve the Lane–Emden type equations on a semi-infinite domain. The method is based on rational Legendre functions and Gauss–Radau integration. The method reduces solving the nonlinear ordinary differential equation to solve a system of nonlinear algebraic equations. The comparison of the results with the other numerical methods shows the efficiency and accuracy of this method.     

Massively parallel computation of stiff propagating combustion fronts

Gas combustion, solid combustion as well as frontal polymerization are characterized by stiff fronts that propagate with nonlinear dynamics. The multiple-scale phenomena under consideration lead to very intense computations that require parallel computing in order to reduce the elapsed time of the computation. We develop a methodology to build on the MIMD architecture a parallel numerical method based on the property of the solution, i.e. a stiff quasi-planar two-dimensional combustion front. We illustrate our methodology using two models of the combustion process. The first is a thermo-diffusive model of a two-step chemical reaction exhibiting two transition layers. The second is a thermo-diffusive model of a one-step chemical reaction coupled with a hydrodynamical model using the stream function - vorticity formulation of the Navier - Stokes equations written in the Boussinesq approximation. This methodology makes use of efficient domain decomposition methods, combined with asymptotic analytical qualitative results to adapt the interface position, to solve the transition layer(s) of the solution accurately and operator splitting to take advantage of the quasi-planar property of the frontal process. Then, it provides three complementary levels of parallelism. A first level of parallelism based on the domain decomposition, thus a priori limited to the number of transition layers in the problem. A second based on an explicit parallelism in the orthogonal direction of the front propagation. A third based on the spread of equations on subnetworks of processors. The parallel implementation using the message passing library concept on the Paragon and iPSC860 MIMD computers are discussed. An efficient parallel algorithm to solve the space-periodic stream-function in the second model, based on Fourier modes decomposition combined with the first and second level of parallelism is provided. The direct numerical simulation provided by our numerical method allows us to explore the physical parameter space of the combustion process in order to understand the mechanism of instabilities. Some examples of hydrodynamical and thermal instabilities are given.     

Two-Dimensional Gas-Dynamic Modeling of the Interaction of a Shock Wave with Beds of Granular Media

A two-dimensional numerical parametric study is made of the interaction of a shock wave with a system of cylinders modeling a bed of a granular medium. The mathematical model is based on the Euler equations. The integration of the defining system of equations in a multiply connected domain is taken using an original computational algorithm of the Cartesian grid method. Computational experiments are carried out with various values for bed permeability and length, the diameter of the cylinder, and channel width. The formulation of the problem imitates natural experiments. The results of all the computational experiments in terms of overpressure behind the reflected and transmitted waves are generalized using a dimensionless criterion. The calculated results are compared with the data from the natural experiments.     

An enthalpy-temperature hybrid method for solving phase-change problems and its application to polymer pyrolysis and ignition

A numerical approach based on the enthalpy method is proposed for solving generalized phase-change problems. The method is applied to predict pyrolysis and ignition of polymeric combustible materials. In contrast to the traditional approach, here both enthalpy and temperature are treated as independent variables, and the conservation equations are solved simultaneously in conjunction with the constitutive equations. Also, the formulation of the constitutive equations for the phase change is not necessarily the same for all of the possible phases, but can be chosen independently according to the characteristics of the physical problem and the requirements of the numerical analysis of each respective phase. Thus with this new approach, which we refer to as the enthalpy-temperature hybrid method, the enthalpy method is applicable to the generalized phase-change problems regardless of the form of the constitutive equations. The proposed method is first applied to a one-dimensional classical freezing problem for verification. It is found that the numerical results for the temperature history and the position of the phase-change interface agree well with the analytic solution existing in the literature. The method is then applied to the numerical simulation of the pyrolysis and ignition of a composite material with a polymer as the matrix and fibreglass as the filling material. Three models of oxygen distribution in the molten layer are considered to explore the melting and oxygen effects on the polymer pyrolysis. Numerical calculation shows that high oxygen concentrations in the molten layer enhance the pyrolysis reaction, resulting in a larger amount of pyrolysate, but in lower surface temperatures of the sample. It also shows that the distribution of oxygen in the molten layer has a strong effect on the pyrolysate rate, and therefore on ignition and combustion of the polymers. Comparison with available experimental data indicates that a model of oxygen distribution in the molten layer that is limited to a thin layer near the surface best describes the ignition process for a homogeneously blended polypropylene/fibreglass composite.