Positivity‐preserving,flux‐limited finite‐difference and finite‐element methods for reactive transport

A new class of positivity‐preserving, flux‐limited finite‐difference and Petrov–Galerkin (PG) finite‐element methods are devised for reactive transport problems.The methods are similar to classical TVD flux‐limited schemes with the main difference being that the flux‐limiter constraint is designed to preserve positivity for problems involving diffusion and reaction. In the finite‐element formulation, we also consider the effect of numerical quadrature in the lumped and consistent mass matrix forms on the positivity‐preserving property. Analysis of the latter scheme shows that positivity‐preserving solutions of the resulting difference equations can only be guaranteed if the flux‐limited scheme is both implicit and satisfies an additional lower‐bound condition on time‐step size. We show that this condition also applies to standard Galerkin linear finite‐element approximations to the linear diffusion equation. Numerical experiments are provided to demonstrate the behavior of the methods and confirm the theoretical conditions on time‐step size, mesh spacing, and flux limiting for transport problems with and without nonlinear reaction. Copyright © 2003 John Wiley & Sons, Ltd.     

Implicit FEM‐FCT algorithms and discrete Newton methods for transient convection problems

A new generalization of the flux‐corrected transport (FCT) methodology to implicit finite element discretizations is proposed. The underlying high‐order scheme is supposed to be unconditionally stable and produce time‐accurate solutions to evolutionary convection problems. Its nonoscillatory low‐order counterpart is constructed by means of mass lumping followed by elimination of negative off‐diagonal entries from the discrete transport operator. The raw antidiffusive fluxes, which represent the difference between the high‐ and low‐order schemes, are updated and limited within an outer fixed‐point iteration. The upper bound for the magnitude of each antidiffusive flux is evaluated using a single sweep of the multidimensional FCT limiter at the first outer iteration. This semi‐implicit limiting strategy makes it possible to enforce the positivity constraint in a very robust and efficient manner. Moreover, the computation of an intermediate low‐order solution can be avoided. The nonlinear algebraic systems are solved either by a standard defect correction scheme or by means of a discrete Newton approach, whereby the approximate Jacobian matrix is assembled edge by edge. Numerical examples are presented for two‐dimensional benchmark problems discretized by the standard Galerkin finite element method combined with the Crank–Nicolson time stepping. Copyright © 2007 John Wiley & Sons, Ltd.     

Provably stable and time‐accurate extensions of Runge–Kutta schemes for CFD computations on moving grids

Extending fixed‐grid time integration schemes for unsteady CFD applications to moving grids, while formally preserving their numerical stability and time accuracy properties, is a nontrivial task. A general computational framework for constructing stability‐preserving ALE extensions of Eulerian multistep time integration schemes can be found in the literature. A complementary framework for designing accuracy‐preserving ALE extensions of such schemes is also available. However, the application of neither of these two computational frameworks to a multistage method such as a Runge–Kutta (RK) scheme is straightforward. Yet, the RK methods are an important family of explicit and implicit schemes for the approximation of solutions of ordinary differential equations in general and a popular one in CFD applications. This paper presents a methodology for filling this gap. It also applies it to the design of ALE extensions of fixed‐grid explicit and implicit second‐order time‐accurate RK (RK2) methods. To this end, it presents the discrete geometric conservation law associated with ALE RK2 schemes and a method for enforcing it. It also proves, in the context of the nonlinear scalar conservation law, that satisfying this discrete geometric conservation law is a necessary and sufficient condition for a proposed ALE extension of an RK2 scheme to preserve on moving grids the nonlinear stability properties of its fixed‐grid counterpart. All theoretical findings reported in this paper are illustrated with the ALE solution of inviscid and viscous unsteady, nonlinear flow problems associated with vibrations of the AGARD Wing 445.6. Copyright © 2011 John Wiley & Sons, Ltd.     

Development of level set method with good area preservation to predict interface in two‐phase flows

A two‐step conservative level set method is proposed in this study to simulate the gas/water two‐phase flow. For the sake of accuracy, the spatial derivative terms in the equations of motion for an incompressible fluid flow are approximated by the coupled compact scheme. For accurately predicting the modified level set function, the dispersion‐relation‐preserving advection scheme is developed to preserve the theoretical dispersion relation for the first‐order derivative terms shown in the pure advection equation cast in conservative form. For the purpose of retaining its long‐time accurate Casimir functionals and Hamiltonian in the transport equation for the level set function, the time derivative term is discretized by the sixth‐order accurate symplectic Runge–Kutta scheme. To resolve contact discontinuity oscillations near interface, nonlinear compression flux term and artificial damping term are properly added to the second‐step equation of the modified level set method. For the verification of the proposed dispersion‐relation‐preserving scheme applied in non‐staggered grids for solving the incompressible flow equations, three benchmark problems have been chosen in this study. The conservative level set method with area‐preserving property proposed for capturing the interface in incompressible fluid flows is also verified by solving the dam‐break, Rayleigh–Taylor instability, bubble rising in water, and droplet falling in water problems. Good agreements with the referenced solutions are demonstrated in all the investigated problems. Copyright © 2010 John Wiley & Sons, Ltd.     

A moving mesh BGK scheme for multi‐material flows

In this paper, a moving mesh BGK scheme (MMBGK) for multi‐material flow computations is proposed. The basic idea of constructing the MMBGK is to couple the Lagrangian method, which tracks material interfaces and keeps the interfaces sharp, with a remapping‐free ALE‐type kinetic method within each single material region, where the kinetic method is based on the BGK (Bhatnagar–Gross–Krook) model. Within each single material region, a numerical flux formulation is developed on moving meshes from motion of microscope particles, and the mesh velocity is determined by requiring both mesh adaptation for accuracy and robustness, such that the grids are moving towards to the regions with high flow gradients in a way of diffusive mechanism (velocity) to adjust the distances between neighboring cells, thus increasing the numerical accuracy. To keep the sharpness of material interfaces, the Lagrangian velocity and flux are constructed at the interfaces only. Consequently, a BGK‐scheme‐based ALE‐type method (i.e., the MMBGK scheme) for multi‐material flows is constructed. Numerical examples in one and two dimensions are presented to illustrate the accuracy and robustness of the MMBGK scheme. Copyright © 2011 John Wiley & Sons, Ltd.     

High‐order ADER‐WENO ALE schemes on unstructured triangular meshes—application of several node solvers to hydrodynamics and magnetohydrodynamics

In this paper, we present a class of high‐order accurate cell‐centered arbitrary Lagrangian–Eulerian (ALE) one‐step ADER weighted essentially non‐oscillatory (WENO) finite volume schemes for the solution of nonlinear hyperbolic conservation laws on two‐dimensional unstructured triangular meshes. High order of accuracy in space is achieved by a WENO reconstruction algorithm, while a local space–time Galerkin predictor allows the schemes to be high order accurate also in time by using an element‐local weak formulation of the governing PDE on moving meshes. The mesh motion can be computed by choosing among three different node solvers, which are for the first time compared with each other in this article: the node velocity may be obtained either (i) as an arithmetic average among the states surrounding the node, as suggested by Cheng and Shu, or (ii) as a solution of multiple one‐dimensional half‐Riemann problems around a vertex, as suggested by Maire, or (iii) by solving approximately a multidimensional Riemann problem around each vertex of the mesh using the genuinely multidimensional Harten–Lax–van Leer Riemann solver recently proposed by Balsara et al. Once the vertex velocity and thus the new node location have been determined by the node solver, the local mesh motion is then constructed by straight edges connecting the vertex positions at the old time level tⁿ with the new ones at the next time level t^{n + 1}. If necessary, a rezoning step can be introduced here to overcome mesh tangling or highly deformed elements. The final ALE finite volume scheme is based directly on a space–time conservation formulation of the governing PDE system, which therefore makes an additional remapping stage unnecessary, as the ALE fluxes already properly take into account the rezoned geometry. In this sense, our scheme falls into the category of direct ALE methods. Furthermore, the geometric conservation law is satisfied by the scheme by construction. We apply the high‐order algorithm presented in this paper to the Euler equations of compressible gas dynamics as well as to the ideal classical and relativistic magnetohydrodynamic equations. We show numerical convergence results up to fifth order of accuracy in space and time together with some classical numerical test problems for each hyperbolic system under consideration. Copyright © 2014 John Wiley & Sons, Ltd.     

Depth‐integrated free‐surface flow with a two‐layer non‐hydrostatic formulation

This paper presents the derivation of a depth‐integrated wave propagation and runup model from a system of governing equations for two‐layer non‐hydrostatic flows. The governing equations are transformed into an equivalent, depth‐integrated system, which separately describes the flux‐dominated and dispersion‐dominated processes. The depth‐integrated system reproduces the linear dispersion relation within a 5 error for water depth parameter up to kd = 11, while allowing direct implementation of a momentum conservation scheme to model wave breaking and a moving‐waterline technique for runup calculation. A staggered finite‐difference scheme discretizes the governing equations in the horizontal dimension and the Keller box scheme reconstructs the non‐hydrostatic terms in the vertical direction. An semi‐implicit scheme integrates the depth‐integrated flow in time with the non‐hydrostatic pressure determined from a Poisson‐type equation. The model is verified with solitary wave propagation in a channel of uniform depth and validated with previous laboratory experiments for wave transformation over a submerged bar, a plane beach, and fringing reefs. Copyright © 2011 John Wiley & Sons, Ltd.     

Toward a reduction of mesh imprinting

This paper is the initial investigation into a new Lagrangian cell‐centered hydrodynamic scheme that is motivated by the desire for an algorithm that resists mesh imprinting and has reduced complexity. Key attributes of the new approach include multidimensional construction, the use of flux‐corrected transport (FCT) to achieve second order accuracy, automatic determination of the mesh motion through vertex fluxes, and vorticity control. Toward this end, vorticity preserving Lax–Wendroff (VPLW) type schemes for the two‐dimensional acoustic equations were analyzed and then implemented in a FCT algorithm. Here, mesh imprinting takes the form of anisotropic dispersion relationships. If the stencil for the LW methods is limited to nine points, four free parameters exist. Two parameters were fixed by insisting that no spurious vorticity be created. Dispersion analysis was used to understand how the remaining two parameters could be chosen to increase isotropy. This led to new VPLW schemes that suffer less mesh imprinting than the rotated Richtmyer method. A multidimensional, vorticity preserving FCT implementation was then sought using the most promising VPLW scheme to address the problem of spurious extrema. A well‐behaved first order scheme and a new flux limiter were devised in the process. The flux limiter is unique in that it acts on temporal changes and does not place a priori bounds on the solution. Numerical results have demonstrated that the vorticity preserving FCT scheme has comparable performance to an unsplit MUSCL‐H algorithm at high Courant numbers but with reduced mesh imprinting and superior symmetry preservation. Copyright © 2014 John Wiley & Sons, Ltd.     

Multidimensional FEM‐FCT schemes for arbitrary time stepping

The flux‐corrected‐transport paradigm is generalized to finite‐element schemes based on arbitrary time stepping. A conservative flux decomposition procedure is proposed for both convective and diffusive terms. Mathematical properties of positivity‐preserving schemes are reviewed. A nonoscillatory low‐order method is constructed by elimination of negative off‐diagonal entries of the discrete transport operator. The linearization of source terms and extension to hyperbolic systems are discussed. Zalesak's multidimensional limiter is employed to switch between linear discretizations of high and low order. A rigorous proof of positivity is provided. The treatment of non‐linearities and iterative solution of linear systems are addressed. The performance of the new algorithm is illustrated by numerical examples for the shock tube problem in one dimension and scalar transport equations in two dimensions. Copyright © 2003 John Wiley & Sons, Ltd.     

Some considerations for high‐order ‘incremental remap’‐based transport schemes: edges,reconstructions, and area integration

The problem of two‐dimensional tracer advection on the sphere is extremely important in modeling of geophysical fluids and has been tackled using a variety of approaches. A class of popular approaches for tracer advection include ‘incremental remap’ or cell‐integrated semi‐Lagrangian‐type schemes. These schemes achieve high‐order accuracy without the need for multistage integration in time, are capable of large time steps, and tend to be more efficient than other high‐order transport schemes when applied to a large number of tracers over a single velocity field. In this paper, the simplified flux‐form implementation of the Conservative Semi‐LAgrangian Multi‐tracer scheme (CSLAM) is reformulated using quadratic curves to approximate the upstream flux volumes and Gaussian quadrature for integrating the edge flux. The high‐order treatment of edge fluxes is motivated because of poor accuracy of the CSLAM scheme in the presence of strong nonlinear shear, such as one might observe in the midlatitudes near an atmospheric jet. Without the quadratic treatment of upstream edges, we observe at most second‐order accuracy under convergence of grid resolution, which is returned to third‐order accuracy under the improved treatment. A shallow‐water barotropic instability also reveals clear evidence of grid imprinting without the quadratic correction. Consequently, these tests reveal a problem that might arise in tracer transport near nonlinearly sheared regions of the real atmosphere, particularly near cubed‐sphere panel edges. Although CSLAM is used as the foundation for this analysis, the conclusions of this paper are applicable to the general class of incremental remap schemes. Copyright © 2012 John Wiley & Sons, Ltd.     

A high‐order element‐based Galerkin method for the barotropic vorticity equation

A high‐order element‐based Galerkin method is developed to solve the non‐divergent barotropic vorticity equation (BVE). The solution process involves solving a conservative transport equation for the vorticity fields and a Poisson equation for the stream function fields. The discontinuous Galerkin method is employed for solving the transport equation and a spectral element method (continuous Galerkin) is used for the Poisson equation. A third‐order strong stability preserving explicit Runge–Kutta scheme is used for time integration. A series of tests have been performed to validate the model, which include the evolution of an idealized tropical cyclone and interaction of dual vortices in close proximity. The numerical convergence study is performed by solving the BVE on the sphere where the analytic solution is known. The test results are consistent with physical observations, and the model exhibits exponential convergence. Copyright © 2008 John Wiley & Sons, Ltd.     

An efficient method for capturing free boundaries in multi‐fluid simulations

An easy‐to‐use front capturing method is devised by directly solving the transport equation for a volume of fluid (VOF) function. The key to this method is a semi‐Lagrangian conservative scheme, namely CIP_CSL3, recently proposed by the author. In the CIP_CSL3 scheme, the first‐order derivative of the interpolation polynomial at each cell centre is used to control the shape of the reconstructed profile. We show in the present paper that the first‐order derivative, which plays a crucial role in reconstructing the interpolation profile, can also be used to eliminate numerical diffusion. The resulting algorithm can be directly used to compute the VOF‐like function and retain the compact thickness of the moving interface in multi‐fluid simulations. No surface reconstruction based on the value of VOF function is required in the method, which makes it quite economical and easy to use. The presented method has been tested with various interfacial flows including pure rotation, vortex shearing, multi‐vortex deformation and the moving boundaries in real fluid as well. The method gives promising results to all computed problems. Copyright © 2003 John Wiley & Sons, Ltd.     

A finite element formulation satisfying the discrete geometric conservation law based on averaged Jacobians

In this article, a new methodology for developing discrete geometric conservation law (DGCL) compliant formulations is presented. It is carried out in the context of the finite element method for general advective–diffusive systems on moving domains using an ALE scheme. There is an extensive literature about the impact of DGCL compliance on the stability and precision of time integration methods. In those articles, it has been proved that satisfying the DGCL is a necessary and sufficient condition for any ALE scheme to maintain on moving grids the nonlinear stability properties of its fixed‐grid counterpart. However, only a few works proposed a methodology for obtaining a compliant scheme. In this work, a DGCL compliant scheme based on an averaged ALE Jacobians formulation is obtained. This new formulation is applied to the θ family of time integration methods. In addition, an extension to the three‐point backward difference formula is given. With the aim to validate the averaged ALE Jacobians formulation, a set of numerical tests are performed. These tests include 2D and 3D diffusion problems with different mesh movements and the 2D compressible Navier–Stokes equations. Copyright © 2011 John Wiley & Sons, Ltd.     

CFD simulation of two‐ and three‐dimensional free‐surface flow

The paper describes the implementation of moving‐mesh and free‐surface capabilities within a 3‐d finite‐volume Reynolds‐averaged‐Navier–Stokes solver, using surface‐conforming multi‐block structured meshes. The free‐surface kinematic condition can be applied in two ways: enforcing zero net mass flux or solving the kinematic equation by a finite‐difference method. The free surface is best defined by intermediate control points rather than the mesh vertices. Application of the dynamic boundary condition to the piezometric pressure at these points provides a hydrostatic restoring force which helps to eliminate any unnatural free‐surface undulations. The implementation of time‐marching methods on moving grids are described in some detail and it is shown that a second‐order scheme must be applied in both scalar‐transport and free‐surface equations if flows driven by free‐surface height variations are to be computed without significant wave attenuation using a modest number of time steps. Computations of five flows of theoretical and practical interest—forced motion in a pump, linear waves in a tank, quasi‐1d flow over a ramp, solitary wave interaction with a submerged obstacle and 3‐d flow about a surface‐penetrating cylinder—are described to illustrate the capabilities of our code and methods. Copyright © 2003 John Wiley & Sons, Ltd.     

A physically based flux limiter for QUICK calculations of advective scalar transport

Transient, advective transport of a contaminant into a clean domain will exhibit a moving sharp front that separates contaminated and clean regions. Due to ‘numerical diffusion’—the combined effects of ‘cross‐wind diffusion’ and ‘artificial dispersion’—a numerical solution based on a first‐order (upwind) treatment will smear out the sharp front. The use of higher‐order schemes, e.g. QUICK (quadratic upwinding) reduces the smearing but can introduce non‐physical oscillations in the solution. A common approach to reduce numerical diffusion without oscillations is to use a scheme that blends low‐order and high‐order approximations of the advective transport. Typically, the blending is based on a parameter that measures the local monotonicity in the predicted scalar field. In this paper, an alternative approach is proposed for use in scalar transport problems where physical bounds C_Low?C?C_High on the scalar are known a priori. For this class of problems, the proposed scheme switches from a QUICK approximation to an upwind approximation whenever the predicted upwind nodal value falls outside of the physical range [C_Low, C_High]. On two‐dimensional steady‐state and one‐dimensional transient test problems predictions obtained with the proposed scheme are essentially indistinguishable from those obtained with monotonic flux‐limiter schemes. An analysis of the modified equation explains the observed performance of first‐ and second‐order time‐stepping schemes in predicting the advective transport of a step. In application to the transient two‐dimensional problem of contaminate transport into a streambed, predictions obtained with the proposed flux‐limiter scheme agree with those obtained with a scheme from the literature. Copyright © 2007 John Wiley & Sons, Ltd.     

High‐order time integrators for front‐tracking finite‐element analysis of viscous free‐surface flows

This paper proposes implicit Runge–Kutta (IRK) time integrators to improve the accuracy of a front‐tracking finite‐element method for viscous free‐surface flow predictions. In the front‐tracking approach, the modeling equations must be solved on a moving domain, which is usually performed using an arbitrary Lagrangian–Eulerian (ALE) frame of reference. One of the main difficulties associated with the ALE formulation is related to the accuracy of the time integration procedure. Indeed, most formulations reported in the literature are limited to second‐order accurate time integrators at best. In this paper, we present a finite‐element ALE formulation in which a consistent evaluation of the mesh velocity and its divergence guarantees satisfaction of the discrete geometrical conservation law. More importantly, it also ensures that the high‐order fixed mesh temporal accuracy of time integrators is preserved on deforming grids. It is combined with the use of a family of L‐stable IRK time integrators for the incompressible Navier–Stokes equations to yield high‐order time‐accurate free‐surface simulations. This is demonstrated in the paper using the method of manufactured solution in space and time as recommended in Verification and Validation. In particular, we report up to fifth‐order accuracy in time. The proposed free‐surface front‐tracking approach is then validated against cases of practical interest such as sloshing in a tank, solitary waves propagation, and coupled interaction between a wave and a submerged cylinder. Copyright © 2015 John Wiley & Sons, Ltd.     

Monotone nonlinear finite‐volume method for nonisothermal two‐phase two‐component flow in porous media

This article presents a new nonlinear finite‐volume scheme for the nonisothermal two‐phase two‐component flow equations in porous media. The face fluxes are approximated by a nonlinear two‐point flux approximation, where transmissibilities nonlinearly depend on primary variables. Thereby, we mainly follow the ideas proposed by Le Potier combined with a harmonic averaging point interpolation strategy for the approximation of arbitrary heterogeneous permeability fields on polygonal grids. The behavior of this interpolation strategy is analyzed, and its limitation for highly anisotropic permeability tensors is demonstrated. Moreover, the condition numbers of occurring matrices are compared with linear finite‐volume schemes. Additionally, the convergence behavior of iterative solvers is investigated. Finally, it is shown that the nonlinear scheme is more efficient than its linear counterpart. Copyright © 2016 John Wiley & Sons, Ltd.     

A semi‐implicit scheme for large Eddy simulation of piston engine flow and combustion

A semi‐implicit scheme is presented for large eddy simulation of turbulent reactive flow and combustion in reciprocating piston engines. First, the governing equations in a deforming coordinate system are formulated to accommodate the moving piston. The numerical scheme is made up of a fourth‐order central difference for the diffusion terms in the transport equations and a fifth‐order weighted essentially nonoscillatory (WENO) scheme for the convective terms. A second‐ order Adams–Bashforth scheme is used for time integration. For higher density ratios, it is combined with a predictor–corrector scheme. The numerical scheme is explicit for time integration of the transport equations, except for the continuity equation which is used together with the momentum equation to determine the pressure field and velocity field by using a Poisson equation for the pressure correction field. The scheme is aimed at the simulation of low Mach number flows typically found in piston engines. An efficient multigrid method that can handle high grid aspect ratio is presented for solving the pressure correction equation. The numerical scheme is evaluated on two test engines, a laboratory four‐stroke engine with rectangular‐shaped engine geometry where detailed velocity measurements are available, and a modified truck engine with practical cylinder geometry where lean ethanol/air mixture is combusted under a homogeneous charge compression ignition (HCCI) condition. Copyright © 2012 John Wiley & Sons, Ltd.     

Fluid–structural interaction with application to rocket engines

The objective of this work is to develop a finite element model for studying fluid–structure interaction. The geometrically non‐linear structural behaviour is considered and based on large rotations and large displacements. An arbitrary Lagrangian–Eulerian (ALE) formulation is used to represent the compressible inviscid flow with moving boundaries. The structural response is obtained using Newmark‐type time integration and fluid response employs the Lax–Wendroff scheme. A number of numerical examples are presented to validate the structural model, moving mesh implantation of the ALE model and complete fluid–structure interaction. Copyright © 1999 John Wiley & Sons, Ltd.     

Time‐linearized time‐harmonic 3‐D Navier–Stokes shock‐capturing schemes

In the present paper, a numerical method for the computation of time‐harmonic flows, using the time‐linearized compressible Reynolds‐averaged Navier–Stokes equations is developed and validated. The method is based on the linearization of the discretized nonlinear equations. The convective fluxes are discretized using an O(Δx) MUSCL scheme with van Leer flux‐vector‐splitting. Unsteady perturbations of the turbulent stresses are linearized using a frozen‐turbulence‐Reynolds‐number hypothesis, to approximate eddy‐viscosity perturbations. The resulting linear system is solved using a pseudo‐time‐marching implicit ADI‐AF (alternating‐directions‐implicit approximate‐factorization) procedure with local pseudo‐time‐steps, corresponding to a matrix‐successive‐underrelaxation procedure. The stability issues associated with the pseudo‐time‐marching solution of the time‐linearized Navier–Stokes equations are discussed. Comparison of computations with measurements and with time‐nonlinear computations for 3‐D shock‐wave oscillation in a square duct, for various back‐pressure fluctuation frequencies (180, 80, 20 and 10 Hz), assesses the shock‐capturing capability of the time‐linearized scheme. Copyright © 2007 John Wiley & Sons, Ltd.