A second-order discretization of the nonlinear Poisson–Boltzmann equation over irregular geometries using non-graded adaptive Cartesian grids

In this paper we present a finite difference scheme for the discretization of the nonlinear Poisson–Boltzmann (PB) equation over irregular domains that is second-order accurate. The interface is represented by a zero level set of a signed distance function using Octree data structure, allowing a natural and systematic approach to generate non-graded adaptive grids. Such a method guaranties computational efficiency by ensuring that the finest level of grid is located near the interface. The nonlinear PB equation is discretized using finite difference method and several numerical experiments are carried which indicate the second-order accuracy of method. Finally the method is used to study the supercapacitor behaviour of porous electrodes.     

适应强扭曲网格的扩散方程时空二阶精度计算

以全局支撑算子方法为基础,通过引入面通量,构造了具有局部模板点的时空二阶精度格式。对于大变形扭曲网格,格式采用法向修正技术和合理的单元角体积计算方法,可以保持通量的精确性。算例表明该格式在非凸网格上能够精确获得线性解; 在非光滑网格上可以达到时空二阶精度; 能够较好地保持对称性; 并适合于三维非结构网格上的求解。     

Direct numerical simulation of scalar transport using unstructured finite-volume schemes

An unstructured finite-volume method for direct and large-eddy simulations of scalar transport in complex geometries is presented and investigated. The numerical technique is based on a three-level fully implicit time advancement scheme and central spatial interpolation operators. The scalar variable at cell faces is obtained by a symmetric central interpolation scheme, which is formally first-order accurate, or by further employing a high-order correction term which leads to formal second-order accuracy irrespective of the underlying grid. In this framework, deferred-correction and slope-limiter techniques are introduced in order to avoid numerical instabilities in the resulting algebraic transport equation. The accuracy and robustness of the code are initially evaluated by means of basic numerical experiments where the flow field is assigned a priori. A direct numerical simulation of turbulent scalar transport in a channel flow is finally performed to validate the numerical technique against a numerical dataset established by a spectral method. In spite of the linear character of the scalar transport equation, the computed statistics and spectra of the scalar field are found to be significantly affected by the spectral-properties of interpolation schemes. Although the results show an improved spectral-resolution and greater spatial-accuracy for the high-order operator in the analysis of basic scalar transport problems, the low-order central scheme is found superior for high-fidelity simulations of turbulent scalar transport.     

Implicit LU-SGS algorithm for high-order methods on unstructured grid with p-multigrid strategy for solving the steady Navier–Stokes equations

The fluid dynamic equations are discretized by a high-order spectral volume (SV) method on unstructured tetrahedral grids. We solve the steady state equations by advancing in time using a backward Euler (BE) scheme. To avoid the inversion of a large matrix we approximate BE by an implicit lower–upper symmetric Gauss–Seidel (LU-SGS) algorithm. The implicit method addresses the stiffness in the discrete Navier–Stokes equations associated with stretched meshes. The LU-SGS algorithm is then used as a smoother for a p-multigrid approach. A Von Neumann stability analysis is applied to the two-dimensional linear advection equation to determine its damping properties. The implicit LU-SGS scheme is used to solve the two-dimensional (2D) compressible laminar Navier–Stokes equations. We compute the solution of a laminar external flow over a cylinder and around an airfoil at low Mach number. We compare the convergence rates with explicit Runge–Kutta (E-RK) schemes employed as a smoother. The effects of the cell aspect ratio and the low Mach number on the convergence are investigated. With the p-multigrid method and the implicit smoother the computational time can be reduced by a factor of up to 5–10 compared with a well tuned E-RK scheme.     

非规则形状介质内辐射-导热耦合传热的间断有限元求解

采用间断有限元法(discontinuous finite element method,DFEM)求解非规则形状介质内的辐射导热耦合传热问题,得到了典型非规则形状介质内辐射导热耦合传热问题的高精度数值结果.和传统连续型有限元方法不同,DFEM将计算区域划分成相互独立的离散单元,形函数的构造、未知量的加权近似以及控制方程的求解均在每一个离散单元上进行.通过在单元之间施加迎风格式的数值通量,DFEM保证了整个计算区域的连续性,因此这种方法兼具良好的几何灵活性和局部守恒性.推导了辐射传输方程和能量扩散方程的射导热耦合传热问题,得到了典型非规则形状介质内辐射导热耦合传热的高精度数值结果.     

A multi-block ADI finite-volume method for incompressible Navier–Stokes equations in complex geometries

An efficient second-order accurate finite-volume method is developed for a solution of the incompressible Navier–Stokes equations on complex multi-block structured curvilinear grids. Unlike in the finite-volume or finite-difference-based alternating-direction-implicit (ADI) methods, where factorization of the coordinate transformed governing equations is performed along generalized coordinate directions, in the proposed method, the discretized Cartesian form Navier–Stokes equations are factored along curvilinear grid lines. The new ADI finite-volume method is also extended for simulations on multi-block structured curvilinear grids with which complex geometries can be efficiently resolved. The numerical method is first developed for an unsteady convection–diffusion equation, then is extended for the incompressible Navier–Stokes equations. The order of accuracy and stability characteristics of the present method are analyzed in simulations of an unsteady convection–diffusion problem, decaying vortices, flow in a lid-driven cavity, flow over a circular cylinder, and turbulent flow through a planar channel. Numerical solutions predicted by the proposed ADI finite-volume method are found to be in good agreement with experimental and other numerical data, while the solutions are obtained at much lower computational cost than those required by other iterative methods without factorization. For a simulation on a grid with O(10⁵) cells, the computational time required by the present ADI-based method for a solution of momentum equations is found to be less than 20% of that required by a method employing a biconjugate-gradient-stabilized scheme.     

Simulating non-linear coupled oscillators by an iterative differential quadrature method

An iterative method based on differential quadrature rules is proposed as a new unified frame of resolution for non-linear two-degree-of-freedom systems. Dynamical systems with Duffing-type non-linearity have been considered. Differential quadrature rules have been applied with a careful distribution of sampling points to reduce the governing equation of motion to two second-order non-linear, non-autonomous ordinary differential equations and to solve the time-domain problem. The time domain of the problem is discretized by means of time intervals, with the same distribution of sampling points used to discretize the space domain (which can be seen as a single interval). It will be shown that accurate solutions depend not only on the choice of the distribution of sampling points, but also on the length of the time interval one refers to in the computations. The numerical results, utilized to draw Poincaré maps, are successfully compared with those obtained using the Runge-Kutta method.     

Numerical analyses of radiative heat transfer in any arbitrarily-shaped axisymmetric enclosures

A numerical approach for the treatment of radiative heat transfer in any irregularly-shaped axisymmetric enclosure filled with absorbing, emitting and scattering gray media is developed. Radiative transfer equation (RTE) is formulated for a general axisymmetric geometrical configurations, and the discretized equation is conducted using an unstructured meshes, generated by an appropriate computer algorithm, and the control volume finite element method which frequently adopted in CFD problems. A computer procedure has been done to solve the discretized RTE and to examine the accuracy and the computational efficiency of the proposed numerical approach. By using this computer algorithm, five test cases, a cylindrical enclosure with absorbing and emitting medium, a diffuser shaped axisymmetric enclosure, a finite axisymmetric cylindrical enclosure with a curved wall, a furnace with axially varying medium temperature and a rocket nozzle, are treated and the obtained results agree very well with other published works. Furthermore, the developed computer procedure has an accurate CPU time and it can be coupled easily with CFD codes.     

A current density conservative scheme for incompressible MHD flows at a low magnetic Reynolds number. Part I: On a rectangular collocated grid system

A consistent, conservative and accurate scheme has been designed to calculate the current density and the Lorentz force by solving the electrical potential equation for magnetohydrodynamics (MHD) at low magnetic Reynolds numbers and high Hartmann numbers on a finite-volume structured collocated grid. In this collocated grid, velocity (u), pressure (p), and electrical potential (φ) are located in the grid center, while current fluxes are located on the cell faces. The calculation of current fluxes on the cell faces is conducted using a conservative scheme, which is consistent with the discretization scheme for the solution of electrical potential Poisson equation. A conservative interpolation is used to get the current density at the cell center, which is used to conduct the calculation of Lorentz force at the cell center for momentum equations. We will show that both “conservative” and “consistent” are important properties of the scheme to get an accurate result for high Hartmann number MHD flows with a strongly non-uniform mesh employed to resolve the Hartmann layers and side layers of Hunt’s conductive walls and Shercliff’s insulated walls. A general second-order projection method has been developed for the incompressible Navier–Stokes equations with the Lorentz force included. This projection method can accurately balance the pressure term and the Lorentz force for a fully developed core flow. This method can also simplify the pressure boundary conditions for MHD flows.     

Generalized Pseudospectral Method for Solving the Time-Dependent Schrödinger Equation Involving the Coulomb Potential

We present an accurate and efficient generalized pseudospectral method for solving the time-dependent Schrödinger equation for atomic systems interacting with intense laser fields. In this method, the time propagation of the wave function is calculated using the well-known second-order split-operator method implemented by the numerically exact, fast transform between the grid and spectral representations. In the grid representation, the radial coordinate is discretized using the Coulomb wave discrete variable representation (CWDVR), and the angular dependence of the wave function is expanded in the Gauss-Legendre-Fourier grid. In the spectral representation, the wave function is expanded in terms of the eigenfunctions of the field-free zero-order Hamiltonian. Calculations on the high order harmonic generation and ionization dynamics of hydrogen atom in strong laser pulses are presented to demonstrate the accuracy and efficiency of the present method. This new algorithm will be found more computationally attractive than the close-coupled wave packet method using CWDVR and/or methods based on evenly spaced grids.     

Deforming composite grids for solving fluid structure problems

We describe a mixed Eulerian–Lagrangian approach for solving fluid–structure interaction (FSI) problems. The technique, which uses deforming composite grids (DCG), is applied to FSI problems that couple high speed compressible flow with elastic solids. The fluid and solid domains are discretized with composite overlapping grids. Curvilinear grids are aligned with each interface and these grids deform as the interface evolves. The majority of grid points in the fluid domain generally belong to background Cartesian grids which do not move during a simulation. The FSI-DCG approach allows large displacements of the interfaces while retaining high quality grids. Efficiency is obtained through the use of structured grids and Cartesian grids. The governing equations in the fluid and solid domains are evolved in a partitioned approach. We solve the compressible Euler equations in the fluid domains using a high-order Godunov finite-volume scheme. We solve the linear elastodynamic equations in the solid domains using a second-order upwind scheme. We develop interface approximations based on the solution of a fluid–solid Riemann problem that results in a stable scheme even for the difficult case of light solids coupled to heavy fluids. The FSI-DCG approach is verified for three problems with known solutions, an elastic-piston problem, the superseismic shock problem and a deforming diffuser. In addition, a self convergence study is performed for an elastic shock hitting a fluid filled cavity. The overall FSI-DCG scheme is shown to be second-order accurate in the max-norm for smooth solutions, and robust and stable for problems with discontinuous solutions for a wide range of constitutive parameters.     

On the evaluation of layer potentials close to their sources

When solving elliptic boundary value problems using integral equation methods one may need to evaluate potentials represented by a convolution of discretized layer density sources against a kernel. Standard quadrature accelerated with a fast hierarchical method for potential field evaluation gives accurate results far away from the sources. Close to the sources this is not so. Cancellation and nearly singular kernels may cause serious degradation. This paper presents a new scheme based on a mix of composite polynomial quadrature, layer density interpolation, kernel approximation, rational quadrature, high polynomial order corrected interpolation and differentiation, temporary panel mergers and splits, and a particular implementation of the GMRES solver. Criteria for which mix is fastest and most accurate in various situations are also supplied. The paper focuses on the solution of the Dirichlet problem for Laplace’s equation in the plane. In a series of examples we demonstrate the efficiency of the new scheme for interior domains and domains exterior to up to 2000 close-to-touching contours. Densities are computed and potentials are evaluated, rapidly and accurate to almost machine precision, at points that lie arbitrarily close to the boundaries.     

Neumann边界条件的处理对差分解逼近精度的影响

本文以一维对流扩散方程为例,较系统地论证了Neumann边界的差分处理对差分解逼近精度的影响。并从数值上考察了Neumann边界的差分处理对二维Poisson方程差分解的影响。结果表明:O(h)格式可能导致一阶精度的差分解,也可能导致二阶精度的差分解;而O(h²)和O(h³)格式产生的差分解只有二阶精度。     

Finite volume TVD formulation of lattice Boltzmann simulation on unstructured mesh

A numerical scheme is presented for accurate simulation of fluid flow using the lattice Boltzmann equation (LBE) on unstructured mesh. A finite volume approach is adopted to discretize the LBE on a cell-centered, arbitrary shaped, triangular tessellation. The formulation includes a formal, second order discretization using a Total Variation Diminishing (TVD) scheme for the terms representing advection of the distribution function in physical space, due to microscopic particle motion. The advantage of the LBE approach is exploited by implementing the scheme in a new computer code to run on a parallel computing system. Performance of the new formulation is systematically investigated by simulating four benchmark flows of increasing complexity, namely (1) flow in a plane channel, (2) unsteady Couette flow, (3) flow caused by a moving lid over a 2D square cavity and (4) flow over a circular cylinder. For each of these flows, the present scheme is validated with the results from Navier–Stokes computations as well as lattice Boltzmann simulations on regular mesh. It is shown that the scheme is robust and accurate for the different test problems studied.     

一维强场模型研究中的非齐线性正则方程的辛算法

就一维强场模型,采用对称差商代替空间变量的2阶偏导数,将含有SchrÖdinger方程的初边值问题离散成"非齐线性正则方程",它的齐方程的通解和非齐方程特解都由"辛变换生成",分别采用辛格式计算.采用这种辛算法和R-K法计算了一个数值例子,并与精确解作了比较.结果表明,经长时间计算后,辛算法保持解的固有特征,而R-K法则面目全非.     

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.     

一种基于波动方程的新高阶FDTD方法

 提出了一种基于二阶波动方程的（2M,4）高阶时域有限差分(FDTD)方法,通过使用辛积分传播子(SIP)在时域上获得4阶精度,使用离散奇异卷积(DSC)方法在空域上达到2M阶精度。与已有的(2M,4) 阶FDTD方法相比,虽然两者都采用SIP和DSC方法,但是此二者的不同点在于：第一,新方法基于二阶波动方程;第二,在离散计算空间时使用单一网格而不是传统的Yee网格;第三,单独计算某一场分量从而节约内存并减少计算量。数值计算结果表明,与传统高阶算法相比,基于波动方程的高阶FDTD方法耗费的机时只有它的50%,内存消耗下降10%, 而两者的计算结果之间相对误差小于5‰。     

A Multigrid-Solver for the Discrete Boltzmann Equation

This paper introduces a nonlinear multigrid solution approach for the discrete Boltzmann equation discretized by an implicit second-order Finite Difference scheme. For simplicity we restrict the discussion to the stationary case. A numerical example shows the drastically improved efficiency in comparison to the widely used Lattice–Bathnagar–Gross–Krook (LBGK) approach.     

A new compact difference scheme for second derivative in non-uniform grid expressed in self-adjoint form

A single-parameter family of self-adjoint compact difference (SACD) schemes is developed for discretizing the Laplacian operator in self-adjoint form. Developed implicit scheme is formally second-order accurate (with respect to truncation error) with a free parameter, α which helps control the numerical properties in the spectral plane. The SACD scheme is analyzed in the spectral plane for its resolution properties for both periodic and non-periodic problems using the matrix spectral analysis [T.K. Sengupta, G. Ganeriwal, S. De, Analysis of central and upwind schemes, J. Comput. Phys. 192 (2) (2003) 677–694]. The major objective here is to identify the advantages of the new scheme over the traditional explicit second order CD2 scheme, in discretizing the Laplacian operator in self-adjoint form. This appears in Navier–Stokes equation and in other transport equations and boundary value problems (bvp) expressed in orthogonal co-ordinate systems, either in physical or in transformed plane. We also compare the developed method with the higher order compact schemes for non-uniform grids. To demonstrate the accuracy of SACD scheme we have tested it for: (i) bi-directional wave propagation problem, given by the second order wave equation and (ii) an elliptic bvp, as in the Stommel ocean model for the stream function. These examples help infer the properties of SACD scheme when solving different types of partial differential equations. Most importantly the effects of grid-stretching and choice of value of the free parameter (α) are investigated here. We also compare the present implicit compact method with explicit compact method known as the higher order compact (HOC) method.Also, the practical applications of the SACD scheme are explored by solving the Navier–Stokes equation for the cases of: (a) a flow inside a lid-driven cavity and (b) the receptivity and instability of an external adverse pressure gradient flow over a flat plate. In the former, unsteadiness of the flow is captured and in the latter, the receptivity of the flow is studied in causing flow instability by triggering Tollmien–Schlichting waves. The new scheme shows a marked improvement over the explicit scheme for low Reynolds number steady flow in lid driven cavity. Whereas for the flow in the same geometry at higher Reynolds numbers, efficacy of the scheme is established by showing the formation of a triangular vortex and secondary vortical structures. Presented scheme is perfectly capable of expressing the diffusion operator accurately as shown via the capturing of instability waves inside the shear layer.     

A robust and efficient finite volume scheme for the discretization of diffusive flux on extremely skewed meshes in complex geometries

In this paper an improved finite volume scheme to discretize diffusive flux on a non-orthogonal mesh is proposed. This approach, based on an iterative technique initially suggested by Khosla [P.K. Khosla, S.G. Rubin, A diagonally dominant second-order accurate implicit scheme, Computers and Fluids 2 (1974) 207–209] and known as deferred correction, has been intensively utilized by Muzaferija [S. Muzaferija, Adaptative finite volume method for flow prediction using unstructured meshes and multigrid approach, Ph.D. Thesis, Imperial College, 1994] and later Fergizer and Peric [J.H. Fergizer, M. Peric, Computational Methods for Fluid Dynamics, Springer, 2002] to deal with the non-orthogonality of the control volumes. Using a more suitable decomposition of the normal gradient, our scheme gives accurate solutions in geometries where the basic idea of Muzaferija fails. First the performances of both schemes are compared for a Poisson problem solved in quadrangular domains where control volumes are increasingly skewed in order to test their robustness and efficiency. It is shown that convergence properties and the accuracy order of the solution are not degraded even on extremely skewed mesh. Next, the very stable behavior of the method is successfully demonstrated on a randomly distorted grid as well as on an anisotropically distorted one. Finally we compare the solution obtained for quadrilateral control volumes to the ones obtained with a finite element code and with an unstructured version of our finite volume code for triangular control volumes. No differences can be observed between the different solutions, which demonstrates the effectiveness of our approach.