In this paper, the unified gas-kinetic wave-particle (UGKWP) method has been constructed on three-dimensional unstructured mesh with parallel computing for multiscale flow simulation. Following the direct modeling methodology of the unified gas-kinetic scheme (UGKS), the UGKWP method models the flow dynamics uniformly in different regime and gets the local cell's Knudsen number dependent numerical solution directly without the requirement of kinetic scale cell resolution. The UGKWP method is composed of evolution of deterministic wave and stochastic particles. With the dynamic wave-particle decomposition, the UGKWP method is able to capture the continuum wave interaction and rarefied particle transport under a unified framework and achieves the high efficiency in different flow regime. The UGKWP flow solver is validated by many three-dimensional test cases of different Mach and Knudsen numbers, which include 3D shock tube problem, lid-driven cavity flow, high-speed flow passing through a cubic object, and hypersonic flow around a space vehicle. The parallel performance has been tested on the Tianhe-2 supercomputer, and reasonable parallel performance has been observed up to one thousand core processing. Due to wave-particle formulation, the UGKWP method has great potential in solving three-dimensional multiscale transport with the co-existence of continuum and rarefied flow regimes, especially for the high-speed rarefied and continuum flow around space vehicle in near space flight.
The current paper reports on the implementation of a numerical solver on the Graphic Processing Units (GPU) to model reactive gas mixture with detailed chemical kinetics. The solver incorporates high-order finite volume methods for solving the fluid dynamical equations coupled with stiff source terms. The chemical kinetics are solved implicitly via an operator-splitting method. We explored different approaches in implementing a fast kinetics solver on the GPU. The detail of the implementation is discussed in the paper. The solver is tested with two high-order shock capturing schemes: MP5 (Sure…
We show feasibility and benefits of porting an adaptive multi-scale kinetic-fluid code to CPU-GPU systems. Challenges are due to the irregular data access for adaptive Cartesian mesh, vast difference of computational cost between kinetic and fluid cells, and desire to evenly load all CPUs and GPUs. Our Unified Flow Solver (UFS) combines Adaptive Mesh Refinement (AMR) with automatic cell-by-cell selection of kinetic or fluid solvers based on continuum breakdown criteria. Using GPUs enables hybrid simulations of mixed rarefied-continuum flows with a million of Boltzmann cells with 24x24x24 veloc…
We describe the implementation of kinetic solvers in 1d2v phase space using adaptive Cartesian mesh. Spherical coordinates in velocity space are used to simplify the Lorentz and Fokker-Planck collisional operators. The key capabilities of the new solvers are illustrated for electron elastic scattering, acceleration, continuous energy loss in collisions, and ionization processes in weakly-ionized plasma. We have also implemented two-stream approach to reduce computational cost for studies of gas breakdown dynamics in the presence of runaway electrons. The benefits and limitations of the non-spl…
A fast and robust Jacobian-free time-integration method - called Minimum-error Adaptation of a Chemical-Kinetic ODE Solver (MACKS) - for solving stiff ODEs pertaining to chemical-kinetics is proposed herein. The MACKS formulation is based on optimization of the one-parameter family of integration formulae coupled with a dual time-stepping method to facilitate error minimization. The proposed method demonstrates higher accuracy compared to the method - Extended Robustness-enhanced numerical algorithm (ERENA) - previously proposed by the authors. Additionally, when this method is employed in hom…
To meet the demand for complex geometries and high resolutions of small-scale flow structures, a two-stage fourth-order subcell finite volume (SCFV) method combining the gas-kinetic solver (GKS) with subcell techniques for compressible flows over (unstructured) triangular meshes was developed to improve the compactness and efficiency. Compared to the fourth-order GKS-based traditional finite volume (FV) method, the proposed method realizes compactness effectively by subdividing each cell into a set of subcells or control volumes (CVs) and selecting only face-neighboring cells for high-order co…
A new method that solves concurrently the multi-fluid and Maxwell's equations has been developed for plasma simulations. By calculating the stress tensor in the multi-fluid momentum equation by means of computational particles moving in a self-consistent electromagnetic field, the kinetic effects are retained while solving the multi-fluid equations. The Maxwell's and multi-fluid equations are discretized implicitly in time enabling kinetic simulations over time scales typical of the fluid simulations. The fluid-kinetic Particle-in-Cell solver has been implemented in a three-dimensional electro…
In this study, a species-clustered ordinary differential equations (ODE) solver for chemical kinetics with large detailed mechanisms based on operator-splitting is presented. The ODE system is split into clusters of species by using graph partition methods which has been intensively studied in areas of model reduction, parameterization and coarse-graining, etc. , such as diffusion maps based on the concept of Markov random walk. Definition of the weight (similarity) matrix is application-driven and according to chemical kinetics. Each cluster of species is then integrated by VODE, an implicit …
The goal of this paper is to develop a high order numerical method based on Kinetic Inviscid Flux (KIF) method and Flux Reconstruction (FR) framework. The KIF aims to find a balance between the excellent merits of Gas-Kinetic Scheme (GKS) and the lower computational costs. The idea of KIF can be viewed as an inviscid-viscous splitting version of the gas-kinetic scheme, and Shu and Ohwada have made the fundamental contribution. The combination of Totally Thermalized Transport (TTT) scheme and Kinetic Flux Vector Splitting (KFVS) method are achieved in KIF. Using a coefficient which is related t…
An implicit multiscale solver for steady kinetic equations based on wave-particle decomposition
Hong Kong University of Science and Technology（香港科技大学）；Shenzhen Research Institute, Hong Kong University of Science and Technology（香港科技大学深圳研究院）；Institute of Applied Physics and Computational Mathematics（应用物理与计算力学研究所）
Efficient modeling of rarefied flow has drawn widespread interest for practical engineering applications. In the present work, we proposed the Grad's distribution function for 13 moments-based moment gas kinetic solver (G13-MGKS) and the macroscopic governing equations are derived based on the moment integral of discrete Boltzmann equation in the finite volume framework. Numerical fluxes at the cell interface related to the macroscopic variables, stress and heat flux can be reconstructed from the Boltzmann integration equation at surrounding points of the cell interface directly, so the compli…
We propose an asymptotic-preserving (AP), uniformly convergent numerical scheme for the relativistic collisional Drift-Kinetic Equation (rDKE) to simulate runaway electrons in axisymmetric toroidal magnetic field geometries typical of tokamak devices. The approach is derived from an exact Green's function solution with numerical approximations of quantifiable impact, and results in a simple, two-step operator-split algorithm, consisting of a collisional Eulerian step, and a Lagrangian orbit-integration step with analytically prescribed kernels. The AP character of the approach is demonstrated …
Most high order computational fluid dynamics (CFD) methods for compressible flows are based on Riemann solver for the flux evaluation and Runge-Kutta (RK) time stepping technique for temporal accuracy. The main advantage of this kind of approach is the easy implementation and stability enhancement by introducing more middle stages. However, the nth-order time accuracy needs no less than n stages for the RK method, which is very time and memory consuming for a high order method. On the other hand, the multi-stage multi-derivative (MSMD) method can be used to achieve the same order of time accur…
While traditional approaches to prevent the carbuncle phenomenon in gas dynamics simulations increase the viscosity on entropy and shear waves near shocks, it was quite recently suggested to instead decrease the viscosity on the acoustic waves for low Mach numbers. The goal is to achieve what, in this paper, we call Mach number consistency: for all waves, the numerical viscosity decreases with the same order of the Mach number when the Mach number tends to zero. We take the simple approach that was used for the proof of concept together with the simple model for the increased numerical viscosi…
A Multiscale Kinetic-Fluid Solver with Dynamic Localization of Kinetic Effects
Université de Toulouse（图卢兹大学）；CNRS（法国国家科学研究中心图卢兹数学研究所）；Institut de Mathématiques de Toulouse UMR 5219（法国原子能和替代能源委员会萨克雷中心）；Commissariat à l’Energie Atomique CEA-Saclay DM2S-SFME（波尔多大学数学研究所）；Université de Bordeaux；Institut de Mathématiques
We consider the solution of the fully kinetic (including electrons) Vlasov-Ampère system in a one-dimensional physical space and two-dimensional velocity space (1D-2V) for an arbitrary number of species with a time-implicit Eulerian algorithm. The problem of velocity-space meshing for disparate thermal and bulk velocities is dealt with by an adaptive coordinate transformation of the Vlasov equation for each species, which is then discretized, including the resulting inertial terms. Mass, momentum, and energy are conserved, and Gauss's law is enforced to within the nonlinear convergence toleran…
A general, fast, and effective approach is developed for numerical calculation of kinetic plasma dispersion relations. The plasma dispersion function is approximated by $J$-pole expansion. Subsequently, the dispersion relation is transformed to a standard matrix eigenvalue problem of an equivalent linear system. The result is accurate for $J=8$ except the solutions that are the little interesting heavily damped modes. In contrast to conventional approaches, such as Newton's iterative method, this approach can give either all the solutions in the system or a few solutions around the initial gue…
We present a new approach to find accurate solutions to the Poisson equation, as obtained from the steady-state limit of a diffusion equation with strong source terms. For this purpose, we start from Boltzmann's kinetic theory and investigate the influence of higher order terms on the resulting macroscopic equations. By performing an appropriate expansion of the equilibrium distribution, we provide a method to remove the unnecessary terms up to a desired order and show that it is possible to find, with high level of accuracy, the steady-state solution of the diffusion equation for sizeable Knu…
Fluid simulations are often performed using the incompressible Navier-Stokes equations (INSE), leading to sparse linear systems which are difficult to solve efficiently in parallel. Recently, kinetic methods based on the adaptive-central-moment multiple-relaxation-time (ACM-MRT) model have demonstrated impressive capabilities to simulate both laminar and turbulent flows, with quality matching or surpassing that of state-of-the-art INSE solvers. Furthermore, due to its local formulation, this method presents the opportunity for highly scalable implementations on parallel systems such as GPUs. H…
The interaction of a shock wave with a bubble features in many engineering and emerging technological applications, and has been used widely to test new numerical methods for compressible interfacial flows. Recently, density-based algorithms with pressure-correction methods as well as fully-coupled pressure-based algorithms have been established as promising alternatives to classical density-based algorithms based on Riemann solvers. The current paper investigates the predictive accuracy of fully-coupled pressure-based algorithms without Riemann solvers in modelling the interaction of shock wa…
A Posteriori Evaluation of a Physics-Constrained Neural Ordinary Differential Equations Approach Coupled with CFD Solver for Modeling Stiff Chemical Kinetics
Transportation and Power Systems Division, Argonne National Laboratory（阿贡国家实验室交通与动力系统分部）；Department of Mechanical Engineering, North Carolina State University（北卡罗来纳州立大学机械工程系）
An Adaptive Mesh in Phase Space (AMPS) methodology has been developed for solving multi-dimensional kinetic equations by the discrete velocity method. A Cartesian mesh for both configuration (r) and velocity (v) spaces is produced using a tree of trees data structure. The mesh in r-space is automatically generated around embedded boundaries and dynamically adapted to local solution properties. The mesh in v-space is created on-the-fly for each cell in r-space. Mappings between neighboring v-space trees implemented for the advection operator in configuration space. We have developed new algorit…
Numerical schemes derived from gas-kinetic theory can be applied to simulations in the hydrodynamics limit, in laminar and also turbulent regimes. In the latter case, the underlying Boltzmann equation describes a distribution of eddies, in line with the concept of eddy viscosity developed by Lord Kelvin and Osborne Reynolds at the end of the nineteenth century. These schemes are physically more consistent than schemes derived from the Navier-Stokes equations, which invariably assume infinite collisions between gas particles (or interactions between eddies) in the calculation of advective fluxe…
Recently, the discrete unified gas-kinetic scheme (DUGKS) [Z. L. Guo \emph{et al}., Phys. Rev. E ${\bf 88}$, 033305 (2013)] based on the Boltzmann equation is developed as a new multiscale kinetic method for isothermal flows. In this paper, a thermal and coupled discrete unified gas-kinetic scheme is derived for the Boussinesq flows, where the velocity and temperature fields are described independently. Kinetic boundary conditions for both velocity and temperature fields are also proposed. The proposed model is validated by simulating several canonical test cases, including the porous plate pr…
National Energy Technology Laboratory（国家能源技术实验室）；Oak Ridge Institute for Science and Education（橡树岭科学与教育研究所）
In this study, a fast and stable machine-learned hybrid algorithm implemented in TensorFlow for the integration of stiff chemical kinetics is introduced. Numerical solutions to differential equations are at the core of computational fluid dynamics calculations. As the size and complexity of the simulations grow, so does the need for computational power and time. Many efforts have been made to implement stiff chemistry solvers on GPUs but have not been highly successful because of the logical divergence in traditional stiff solver algorithms. Because of these constrains, a novel Explicit Stabil…
This work considers two algorithms of a finite-volume solver for the MHD equations with a real-gas equation of state (EOS). Both algorithms use a multistate form of Harten-Lax-Van Leer approximate Riemann solver as formulated for MHD discontinuities. This solver is modified to use the generalized sound speed from the real-gas EOS. Two methods are tested: EOS evaluation at cell centers and at flux interfaces where the former is more computationally efficient. A battery of 1D and 2D tests are employed: convergence of 1D and 2D linearized waves, shock tube Riemann problems, a 2D nonlinear circula…
A high-performance gas kinetic solver using multi-level parallelization is developed to enable pore-scale simulations of rarefied flows in porous media. The Boltzmann model equation is solved by the discrete velocity method with an iterative scheme. The multi-level MPI/OpenMP parallelization is implemented with the aim to efficiently utilise the computational resources to allow direct simulation of rarefied gas flows in porous media based on digital rock images for the first time. The multi-level parallel approach is analyzed in details confirming its better performance than the commonly-used …
Large eddy simulation (LES) has become the de-facto computational tool for modeling complex reacting flows, especially in gas turbine applications. However, readily usable general-purpose LES codes for complex geometries are typically academic or proprietary/commercial in nature. The objective of this work is to develop and disseminate an open source LES tool for low-Mach number turbulent combustion using the OpenFOAM framework. In particular, a collocated-mesh approach suited for unstructured grid formulation is provided. Unlike other fluid dynamics models, LES accuracy is intricately linked …
Hypersonic flow around a vehicle in near space flight is associated with multiscale non-equilibrium physics at a large variation of local Knudsen number from the leading edge highly compressible flow to the trailing edge particle free transport. To accurately capture the solution in all flow regimes from the continuum Navier-Stokes solution to the rarefied gas dynamics in a single computation requires genuinely multiscale method. The unified gas-kinetic wave-particle (UGKWP) method targets on the simulation of such a multicale transport. Due to the wave-particle decomposition, the dynamics in …
The general synthetic iteration scheme (GSIS) is extended to find the steady-state solution of nonlinear gas kinetic equation, removing the long-standing problems of slow convergence and requirement of ultra-fine grids in near-continuum flows. The key ingredients of GSIS are that the gas kinetic equation and macroscopic synthetic equations are tightly coupled, and the constitutive relations in macroscopic synthetic equations explicitly contain Newton's law of shear stress and Fourier's law of heat conduction. The higher-order constitutive relations describing rarefaction effects are calculated…
Kinetic Monte Carlo (KMC) is an important computational tool in physics and chemistry. In contrast to standard Monte Carlo, KMC permits the description of time dependent dynamical processes and is not restricted to systems in equilibrium. Recently KMC has been applied successfully in modelling of novel energy materials such as Lithium-ion batteries and solar cells. We consider general solid state systems which contain free, interacting particles which can hop between localised sites in the material. The KMC transition rates for those hops depend on the change in total potential energy of the s…
This article proposes a new statistical numerical method to address gas kinetics problems obeying the Boltzmann equation. This method is inspired from some Monte-Carlo algorithms used in linear transport physics, where virtual particles are followed backwards in time along their paths. The non-linear character of gas kinetics translates, in the numerical simulations presented here, in branchings of the virtual particle paths. The obtained algorithms have displayed in the few tests presented here two noticeable qualities: (1) They involve no mesh. (2) They allow to easily compute the gas densit…
Continuum Vlasov simulations can be utilized for highly accurate modelling of fully kinetic plasmas. Great progress has been made recently regarding the applicability of the method in realistic plasma configurations. However, a reduction of the high computational cost that is inherent to fully kinetic simulations would be desirable, especially at high velocity space resolutions. For this purpose, low-rank approximations can be employed. The so far available low-rank solvers are restricted to either electrostatic systems or low dimensionality and can therefore not be applied to most space, astr…
We undertake a detailed comparison of the results of direct numerical simulations of the integrable soliton gas dynamics with the analytical predictions inferred from the exact solutions of the relevant kinetic equation for solitons. We use the KdV soliton gas as a simplest analytically accessible model yielding major insight into the general properties of soliton gases in integrable systems. Two model problems are considered: (i) the propagation of a `trial' soliton through a one-component `cold' soliton gas consisting of randomly distributed solitons of approximately the same amplitude; and …
In 2010, the unified gas kinetic scheme (UGKS) was proposed by Xu et al . (A unified gas-kinetic scheme for continuum and rarefied flows, Journal of Computational Physics, 2010). In the past decade, many numerical techniques have been developed to improve the capability of the UGKS in the aspects of efficiency increment, memory reduction, and physical modeling. The methodology of the direct modeling of the UGKS on discretization scale provides a general framework for construction of multiscale method for multiscale transport processes. This paper reviews the development and extension of the UG…
We describe gas dynamic and plasma effects for transient plasma jets under different conditions. Our Unified Flow Solver (UFS) is evaluated for simulations of mixed continuum-rarefied flows, transient gas expansion dynamics and collisionless plasma expansion. We identify further advances that are required for hybrid fluid-kinetic simulations of laser-ablation and EEE-induced plasma jets.
Ergodic LLC（Ergodic有限责任公司）；University of Michigan（密歇根大学）
Plasma supports collective modes and particle-wave interactions that leads to complex behavior in inertial fusion energy applications. While plasma can sometimes be modeled as a charged fluid, a kinetic description is useful towards the study of nonlinear effects in the higher dimensional momentum-position phase-space that describes the full complexity of plasma dynamics. We create a differentiable solver for the plasma kinetics 3D partial-differential-equation and introduce a domain-specific objective function. Using this framework, we perform gradient-based optimization of neural networks th…
BO-PBK: A comprehensive solver for dispersion relations of obliquely propagating waves in magnetized multi-species plasma with anisotropic loss-cone drift product-bi-kappa distribution
In our study, a compact third order gas-kinetic scheme is constructed for unstructured grid which is combined the compact least-square reconstruction (CLS) method. The CLS method can achieve arbitrary high order compact reconstruction using the stencil from the whole computational domain implicitly. A large sparse linear system resulted from the CLS reconstruction method is solved by applying the generalized minimal residual algorithm (GMRES), and the Reverse-Cuthill-McKee (RCM) algorithm and the incomplete lower-upper (ILU) factorization method are implemented to accelerate the convergence of…
In this paper, we extend the unified gas-kinetic wave-particle (UGKWP) method to the multi-species gas mixture and multiscale plasma transport. The construction of the scheme is based on the direct modeling on the mesh size and time step scales, and the local cell's Knudsen number determines the flow physics. The proposed scheme has the multiscale and asymptotic complexity diminishing properties. The multiscale property means that according to cell's Knudsen number the scheme can capture the non-equilibrium flow physics in the rarefied flow regime, and preserve the asymptotic Euler, Navier-Sto…
Laser ablation plasma thrusters are an emerging space propulsion concept that provides promise for lightweight payload delivery. Predicting the lifetime and performance of these thrusters hinges on a comprehensive characterization of the expansion dynamics of the ablated plasma plume. While state-of-the-art techniques for simulating plasmas are often particle-based, a grid-based direct kinetic solver confers advantages in such a transient and inhomogeneous problem by eliminating statistical noise. A direct kinetic solver including interparticle collisions is employed on a plume expansion model…
In this study, an implicit scheme for the gas-kinetic scheme (GKS) on the unstructured hybrid mesh is proposed. The Spalart-Allmaras (SA) one equation turbulence model is incorporated into the implicit gas-kinetic scheme (IGKS) to predict the effects of turbulence. The implicit macroscopic governing equations are constructed and solved by the matrix-free lower-upper symmetric-Gauss-Seidel (LU-SGS) method. To reduce the number of cells and computational cost, the hybrid mesh is applied. A modified non-manifold hybrid mesh data(NHMD) is used for both unstructured hybrid mesh and uniform grid. Nu…
The multidimensional gas-kinetic scheme for the Navier-Stokes equations under gravitational fields [J. Comput. Phys. 226 (2007) 2003-2027] is extended to resistive magnetic flows. The non-magnetic part of the magnetohydrodynamics equations is calculated by a BGK solver modified due to magnetic field. The magnetic part is treated by the flux splitting method based gas-kinetic theory [J. Comput. Phys. 153 (1999) 334-352 ], using a particle distribution function constructed in the BGK solver. To include Lorentz force effects into gas evolution stage is very important to improve the accuracy of th…
Efficient ordinary differential equation solvers for chemical kinetics must take into account the available thread and instruction-level parallelism of the underlying hardware, especially on many-core coprocessors, as well as the numerical efficiency. A stiff Rosenbrock and nonstiff Runge-Kutta solver are implemented using the single instruction, multiple thread (SIMT) and single instruction, multiple data (SIMD) paradigms with OpenCL. The performances of these parallel implementations were measured with three chemical kinetic models across several multicore and many-core platforms. Two runtim…
Kinetic modeling of molecular beam formation in a cryogenic buffer-gas cell
Vienna Center for Quantum Science and Technology, Atominstitut, TU Wien（维也纳量子科学与技术中心，原子研究所，维也纳工业大学）；LSS, Faculty of Engineering, Friedrich-Alexander-Universität Erlangen-Nürnberg（埃尔朗根-纽伦堡大学工程学院）；Institute of Space Systems, University of Stuttgart（斯图加特大学空间系统研究所）
