Computational modelling of multi-material energetic materials and systems

ABSTRACT

In this paper, we present a systematic roadmap for developing a robust and parallel multi-material reactive hydrodynamic solver that integrates historically stable algorithms with new and current modern methods to solve explosive system design problems. The Ghost Fluid Method and Riemann solvers were used to enforce appropriate interface boundary conditions. Improved performance in terms of computational work and convergence properties was achieved by modifying a local node sorting strategy that decouples ghost nodes, allowing us to set material boundary conditions via an explicit procedure, removing the need to solve a coupled system of equations numerically. The locality and explicit nature of the node sorting concept allows for greater levels of parallelism and lower computational cost when populating ghost nodes. Non-linear numerical issues endemic to the use of real Equations of State in hydro-codes were resolved by using more thermodynamically consistent forms allowing us to accurately resolve large density gradients associated with high energy detonation problems at material interfaces. Pre-computed volume tables were implemented adding to the robustness of the solver base.     

An MPI parallel level-set algorithm for propagating front curvature dependent detonation shock fronts in complex geometries

We present a parallel, two-dimensional, grid-based algorithm for solving a level-set function PDE that arises in Detonation Shock Dynamics (DSD). In the DSD limit, the detonation shock propagates at a speed that is a function of the curvature of the shock surface, subject to a set of boundary conditions applied along the boundaries of the detonating explosive. Our method solves for the full level-set function field, φ(x, y, t), that locates the detonation shock with a modified level-set function PDE that continuously renormalises the level-set function to a distance function based off of the locus of the shock surface, φ(x, y, t)=0. The boundary conditions are applied with ghost nodes that are sorted according to their connectivity to the interior explosive nodes. This allows the boundary conditions to be applied via a local, direct evaluation procedure. We give an extension of this boundary condition application method to three dimensions. Our parallel algorithm is based on a domain-decomposition model which uses the Message-Passing Interface (MPI) paradigm. The computational order of the full level-set algorithm, which is O(N ⁴), where N is the number of grid points along a coordinate line, makes an MPI-based algorithm an attractive alternative. This parallel model partitions the overall explosive domain into smaller sub-domains which in turn get mapped onto processors that are topologically arranged into a two-dimensional rectangular grid. A comparison of our numerical solution with an exact solution to the problem of a detonation rate stick shows that our numerical solution converges at better than first-order accuracy as measured by an L1-norm. This represents an improvement over the convergence properties of narrow-band level-set function solvers, whose convergence is limited to a floor set by the width of the narrow band. The efficiency of the narrow-band method is recovered by using our parallel model.     

A third-order finite-volume residual-based scheme for the 2D Euler equations on unstructured grids

A residual-based (RB) scheme relies on the vanishing of residual at the steady-state to design a transient first-order dissipation, which becomes high-order at steady-state. Initially designed within a finite-difference framework for computations of compressible flows on structured grids, the RB schemes displayed good convergence, accuracy and shock-capturing properties which motivated their extension to unstructured grids using a finite volume (FV) method. A second-order formulation of the FV–RB scheme for compressible flows on general unstructured grids was presented in a previous paper. The present paper describes the derivation of a third-order FV–RB scheme and its application to hyperbolic model problems as well as subsonic, transonic and supersonic internal and external inviscid flows.     

The discontinuous Petrov-Galerkin method for one-dimensional compressible Euler equations in the Lagrangian coordinate

In this paper, a Petrov-Galerkin scheme named the Runge-Kutta control volume (RKCV) discontinuous finite element method is constructed to solve the one-dimensional compressible Euler equations in the Lagrangian coordinate. Its advantages include preservation of the local conservation and a high resolution. Compared with the Runge-Kutta discontinuous Galerkin (RKDG) method, the RKCV method is easier to implement. Moreover, the advantages of the RKCV and the Lagrangian methods are combined in the new method. Several numerical examples are given to illustrate the accuracy and the reliability of the algorithm.     

A new class of gas-kinetic relaxation schemes for the compressible Euler equations

Starting from the gas-kinetic model, a new class of relaxation schemes for the Euler equations is presented. In contrast to the Riemann solver, these schemes provide a multidimensional dynamical gas evolution model, which combines both Lax-Wendroff and kinetic flux vector splitting schemes, and their coupling is based on the fact that a nonequilibrium state will evolve into an equilibrium state along with the increase of entropy. The numerical fluxes are constructed without getting into the details of the particle collisions. The results for many well-defined test cases are presented to indicate the robustness and accuracy of the current scheme.     

An Asymptotic Preserving scheme for the Euler equations in a strong magnetic field

This paper is concerned with the numerical approximation of the isothermal Euler equations for charged particles subject to the Lorentz force (the ‘Euler–Lorentz’ system). When the magnetic field is large, or equivalently, when the parameter ε$\epsilon$ representing the non-dimensional ion cyclotron frequency tends to zero, the so-called drift-fluid (or gyro-fluid) approximation is obtained. In this limit, the parallel motion relative to the magnetic field direction splits from perpendicular motion and is given implicitly by the constraint of zero total force along the magnetic field lines. In this paper, we provide a well-posed elliptic equation for the parallel velocity which in turn allows us to construct an Asymptotic-Preserving (AP) scheme for the Euler–Lorentz system. This scheme gives rise to both a consistent approximation of the Euler–Lorentz model when ε$\epsilon$ is finite and a consistent approximation of the drift limit when ε→0$\epsilon \to 0$. Above all, it does not require any constraint on the space and time-steps related to the small value of ε$\epsilon$. Numerical results are presented, which confirm the AP character of the scheme and its Asymptotic Stability.     

The effect of shocks on second order sensitivities for the quasi-one-dimensional Euler equations

The effect of discontinuity in the state variables on optimization problems is investigated on the quasi-one-dimensional Euler equations in the discrete level. A pressure minimization problem and a pressure matching problem are considered. We find that the objective functional can be smooth in the continuous level and yet be non-smooth in the discrete level as a result of the shock crossing grid points. Higher resolution can exacerbate that effect making grid refinement counter productive for the purpose of computing the discrete sensitivities. First and second order sensitivities, as well as the adjoint solution, are computed exactly at the shock and its vicinity and are compared to the continuous solution. It is shown that in the discrete level the first order sensitivities contain a spike at the shock location that converges to a delta function with grid refinement, consistent with the continuous analysis. The numerical Hessian is computed and its consistency with the analytical Hessian is discussed for different flow conditions. It is demonstrated that consistency is not guaranteed for shocked flows. We also study the different terms composing the Hessian and propose some stable approximation to the continuous Hessian.     

Partially implicit peer methods for the compressible Euler equations

When cut cells are used for the representation of orography in numerical weather prediction models this leads to very small cells. On one hand this results in very harsh time step restrictions for explicit methods due to the CFL criterion. On the other hand cut cells only appear in a small region of the domain. Therefore we consider a partially implicit method: In cut cells the Jacobian incorporates advection, diffusion and acoustics while in the full cells of the free atmosphere only the acoustic part is used, i.e. the method is linearly implicit in the cut cell regions and semi-explicit in the free regions and computes with time step sizes restricted only by the CFL condition in the free atmosphere. Furthermore we use a simplified Jacobian in the cut cell regions in order to save storage and gain computational efficiency. While the method retains the order independently of the Jacobian we present a linear stability theory which takes the effects of the simplifications of the Jacobian on stability into account. The presented method is as stable and accurate as the underlying split-explicit method but furthermore it can compute with cut cells with nearly no additional effort.     

An evaluation of the FCT method for high-speed flows on structured overlapping grids

This study considers the development and assessment of a flux-corrected transport (FCT) algorithm for simulating high-speed flows on structured overlapping grids. This class of algorithm shows promise for solving some difficult highly-nonlinear problems where robustness and control of certain features, such as maintaining positive densities, is important. Complex, possibly moving, geometry is treated through the use of structured overlapping grids. Adaptive mesh refinement (AMR) is employed to ensure sharp resolution of discontinuities in an efficient manner. Improvements to the FCT algorithm are proposed for the treatment of strong rarefaction waves as well as rarefaction waves containing a sonic point. Simulation results are obtained for a set of test problems and the convergence characteristics are demonstrated and compared to a high-resolution Godunov method. The problems considered are an isolated shock, an isolated contact, a modified Sod shock tube problem, a two-shock Riemann problem, the Shu–Osher test problem, shock impingement on single cylinder, and irregular Mach reflection of a strong shock striking an inclined plane.     

Similarity reductions and new nonlinear exact solutions for the 2D incompressible Euler equations

For the 2D and 3D Euler equations, their existing exact solutions are often in linear form with respect to variables x, y, z. In this paper, the Clarkson–Kruskal reduction method is applied to reduce the 2D incompressible Euler equations to a system of completely solvable ordinary equations, from which several novel nonlinear exact solutions with respect to the variables x and y are found.     

RKDG有限元法求解一维拉格朗日形式的Euler方程

描述一种新的求解Euler方程的拉格朗日格式,该格式用Runge-Kutta Discontinuous Galerkin(RKDG)方法在拉格朗日坐标系求解Euler方程,剖分网格随流体运动.新格式不仅保证流体的质量、动量和能量守恒,而且能够在时间和空间上同时达到二阶精度.数值算例表明在一维情况,随着拉氏网格的移动和改变,格式在时间和空间上仍保持二阶精度,并且没有数值震荡.     

A high order ENO conservative Lagrangian type scheme for the compressible Euler equations

We develop a class of Lagrangian type schemes for solving the Euler equations of compressible gas dynamics both in the Cartesian and in the cylindrical coordinates. The schemes are based on high order essentially non-oscillatory (ENO) reconstruction. They are conservative for the density, momentum and total energy, can maintain formal high order accuracy both in space and time and can achieve at least uniformly second-order accuracy with moving and distorted Lagrangian meshes, are essentially non-oscillatory, and have no parameters to be tuned for individual test cases. One and two-dimensional numerical examples in the Cartesian and cylindrical coordinates are presented to demonstrate the performance of the schemes in terms of accuracy, resolution for discontinuities, and non-oscillatory properties.     

A hybrid multilevel method for high-order discretization of the Euler equations on unstructured meshes

Higher order discretization has not been widely successful in industrial applications to compressible flow simulation. Among several reasons for this, one may identify the lack of tailor-suited, best-practice relaxation techniques that compare favorably to highly tuned lower order methods, such as finite-volume schemes. In this paper we investigate solution algorithms in conjunction with high-order Spectral Difference discretization for the Euler equations, using such techniques as multigrid and matrix-free implicit relaxation methods. In particular we present a novel hybrid multilevel relaxation method that combines (optionally matrix-free) implicit relaxation techniques with explicit multistage smoothing using geometric multigrid. Furthermore, we discuss efficient implementation of these concepts using such tools as automatic differentiation.     

A unifying lifting collocation penalty formulation including the discontinuous Galerkin, spectral volume/difference methods for conservation laws on mixed grids

Recently a new high-order formulation for 1D conservation laws was developed by Huynh using the idea of “flux reconstruction”. The formulation was capable of unifying several popular methods including the discontinuous Galerkin, staggered-grid multi-domain method, or the spectral difference/spectral volume methods into a single family. The extension of the method to quadrilateral and hexahedral elements is straightforward. In an attempt to extend the method to other element types such as triangular, tetrahedral or prismatic elements, the idea of “flux reconstruction” is generalized into a “lifting collocation penalty” approach. With a judicious selection of solution points and flux points, the approach can be made simple and efficient to implement for mixed grids. In addition, the formulation includes the discontinuous Galerkin, spectral volume and spectral difference methods as special cases. Several test problems are presented to demonstrate the capability of the method.     

A Cartesian method for fitting the bathymetry and tracking the dynamic position of the shoreline in a three-dimensional, hydrodynamic model

This paper presents a Cartesian method for the simultaneous fitting of the bathymetry and shorelines in a three-dimensional, hydrodynamic model for free-surface flows. The model, named LESS3D (Lake & Estuarine Simulation System in Three Dimensions), solves flux-based finite difference equations in the Cartesian-coordinate system (x,y,z). It uses a bilinear bottom to fit the bottom topography and keeps track the dynamic position of the shoreline. The resulting computational cells are hybrid: interior cells are regular Cartesian grid cells with six rectangular faces, and boundary/bottom cells (at least one face is the water–solid interface) are unstructured cells whose faces are generally not rectangular. With the bilinear interpolation, the shape of a boundary/bottom cell can be determined at each time step. This allows the Cartesian coordinate model to accurately track the dynamic position of the shorelines. The method was tested with a laboratory experiment of a Tsunami runup case on a circular island. It was also tested for an estuary in Florida, USA. Both model applications demonstrated that the Cartesian method is quite robust. Because the present method does not require any coordinate transformation, it can be an attractive alternative to curvilinear grid model.     

腔体内传输线耦合的电磁仿真软件与传输线方程的混合算法

研究了一种有限积分法软件与传输线方程相结合的混合算法,用于解决复杂电磁环境下屏蔽腔体内传输线的电磁耦合问题。利用有限积分法软件实现屏蔽腔体的建模,仿真得到腔体内部空间电磁场分布,并设置电场探针提取出传输线的激励场。利用传输线方程建立腔体内传输线的耦合模型,将得到的传输线激励场引入到传输线方程作为等效分布电压和电流源。利用时域有限差分(FDTD)格式对传输线方程进行离散,从而迭代求解出传输线终端负载上的电压和电流响应。通过与文献以及传统数值算法的计算结果进行对比,验证混合算法的正确性。研究表明,该混合算法在模拟电大尺寸腔体内传输线的电磁耦合方面,具有较高的精度和计算效率。     

An RKDG finite element method for the one-dimensional inviscid compressible gas dynamics equations in a Lagrangian coordinate

In this paper,Runge-Kutta Discontinuous Galerkin(RKDG) finite element method is presented to solve the onedimensional inviscid compressible gas dynamic equations in a Lagrangian coordinate.The equations are discretized by the DG method in space and the temporal discretization is accomplished by the total variation diminishing Runge-Kutta method.A limiter based on the characteristic field decomposition is applied to maintain stability and non-oscillatory property of the RKDG method.For multi-medium fluid simulation,the two cells adjacent to the interface are treated differently from other cells.At first,a linear Riemann solver is applied to calculate the numerical ?ux at the interface.Numerical examples show that there is some oscillation in the vicinity of the interface.Then a nonlinear Riemann solver based on the characteristic formulation of the equation and the discontinuity relations is adopted to calculate the numerical ?ux at the interface,which suppresses the oscillation successfully.Several single-medium and multi-medium fluid examples are given to demonstrate the reliability and efficiency of the algorithm.     

Alternative boundary conditions for solving optical diffusion equations by a finite difference time domain analysis in three-dimensional scattering medium

Alternative boundary conditions for solving optical diffusion equations in three-dimensional (3-D) scattering medium by a finite difference time domain (FDTD) analysis formulated by the author are proposed. The previous boundary conditions were defined only by fluence rate, which, although essential, is only one factor needed to solve approximated diffusion equations for fluence rate. In this paper, alternative boundary conditions defined both by fluence rate and radiant flux have been proposed for use in the FDTD analysis, which is derived from the two coupled differential equations for fluence rate and radiant flux. It has been become clear that these boundary conditions are almost equivalent to the previous boundary conditions in the FDTD analysis for sufficiently fine grid spacing. For the analysis with coarser grid spacing, the proposed boundary conditions suppress analytical errors, especially in intensity of time-resolved reflectance and transmittance.     

A RKDG finite element method for the one-dimensional inviscid compressible gas dynamics equations in Lagrangian coordinate

In this paper, Runge-Kutta Discontinuous Galerkin (RKDG) finite element method is presented to solve the one-dimensional inviscid compressible gas dynamic equations in Lagrangian coordinate. The equations are discretized by the DG method in space and the temporal discretization is accomplished by the total variation diminishing Runge-Kutta method. A limiter based on the characteristic field decomposition is applied to maintain stability and non-oscillatory property of the RKDG method. For multi-medium fluid simulation, the two cells adjacent to the interface are treated differently from other cells. At first, a linear Riemann solver is applied to calculate the numerical flux at the interface. Numerical examples show that there is some oscillation in the vicinity of the interface. Then a nonlinear Riemann solver based on the characteristic formulation of the equation and the discontinuity relations is adopted to calculate the numerical flux at the interface, which suppress the oscillation successfully. Several single-medium and multi-medium fluid examples are given to demonstrate the reliability and efficiency of the algorithm.     

Extension of grid separation in the finite difference time domain analysis for predicting time-resolved reflectance of an optical pulse from scattering medium with non-scattering regions

Extension of grid separation in the finite difference time domain (FDTD) analysis has been proposed for predicting time-resolved reflectance of an optical pulse from scattering medium with non-scattering (clear) regions. Grid separation in the previous FDTD analysis formulated by the author was limited to less than 0.5 mm. By introducing the alternative boundary conditions proposed by the author at the surface of scattering medium, the grid separation limit has been extended up to 1 mm. As a result, necessary time to analyze time-resolved reflectance has been reduced to less than a sixtieth without degrading numerical accuracy.