Modélisation du transport réactif en milieu poreux : schéma itératif associé à une combinaison d'éléments finis discontinus et mixtes-hybridesModelling reactive transport in porous media: iterative scheme and combination of discontinuous and mixed-hybrid finite elements

The sequential iterative approach (SIA) scheme is the most efficient method for modelling reactive transport in porous media with the operator-splitting approach. A combination of finite discontinuous and finite mixed-hybrid elements is a powerful method for solving solute transport in porous media, but the use of this method for SIA scheme induces numerical difficulties. In this paper, a new method is developed to solve reactive transport by using both the SIA scheme and a combination of finite discontinuous and finite mixed elements. The proposed method is tested by modelling a column experiment. To cite this article: J. Carrayrou et al., C. R. Mecanique 331 (2003).     

A Decomposition Method for Solving Coupled Multi–Species Reactive Transport Problems

Concerns over the problems associated with mixed waste groundwater contamination have created a need for more complex models that can represent reactive contaminant fate and transport in the subsurface. In the literature, partial differential equations describing solute transport in porous media are solved either for a single reactive species in one, two or three dimensions, or for a limited number of reactive species in one dimension. Those solutions are constrained by many simplifying assumptions. Often, it is desirable to simulate transport in two or three dimensions for a more practical system that might have multiple reactive species. This paper presents a decomposition method to solve the partial differential equations of multi–dimensional, multi–species transport problems that are coupled by linear reactions. A matrix method is suggested as a tool for describing the reaction network. In this way, the level of complexity required to solve the multi–species reactive transport problem is significantly reduced.     

Analytical Solution for Multi-Species Contaminant Transport in Finite Media with Time-Varying Boundary Conditions

Most analytical solutions available for the equations governing the advective–dispersive transport of multiple solutes undergoing sequential first-order decay reactions have been developed for infinite or semi-infinite spatial domains and steady-state boundary conditions. In this study, we present an analytical solution for a finite domain and a time-varying boundary condition. The solution was found using the Classic Integral Transform Technique (CITT) in combination with a filter function having separable space and time dependencies, implementation of the superposition principle, and using an algebraic transformation that changes the advection–dispersion equation for each species into a diffusion equation. The analytical solution was evaluated using a test case from the literature involving a four radionuclide decay chain. Results show that convergence is slower for advection-dominated transport problems. In all cases, the converged results were identical to those obtained with the previous solution for a semi-infinite domain, except near the exit boundary where differences were expected. Among other applications, the new solution should be useful for benchmarking numerical solutions because of the adoption of a finite spatial domain.     

A residual‐based Allen–Cahn phase field model for the mixture of incompressible fluid flows

The hydrodynamics of fluid mixtures is receiving more and more attention in many science and engineering applications. Within the techniques for dealing with front displacements and moving boundaries between different density and/or viscosity fluids, phase fields are a class of models in which a diffusive transition region is taken into account instead of a steep interface. Although these models have a physical motivation, they require the definition of extra parameters. In order to make it less parameter dependent, the classic Allen–Cahn phase field model is modified, exploring its similarities with residual‐based discontinuity‐capturing schemes, making the phase field equation dependent on its own residual. We solve the coupling between incompressible viscous fluid flow and the phase field advective–diffusive–reactive transport to simulate the main processes in interface tension and/or buoyancy driven problems. For the solution of the Navier–Stokes and transport equations, we use a stabilized finite element formulation. The implementation has been performed using the libMesh finite element library, written in C++ , which provides support for adaptive mesh refinement and coarsening. A chemical convection benchmark problem is used to validate the proposed model, and then we solve two bubble interaction problems. Copyright © 2014 John Wiley & Sons, Ltd.     

An adaptive local grid refinement and peak/valley capture algorithm to solve nonlinear transport problems with moving sharp-fronts

Highly nonlinear advection–dispersion-reaction equations govern numerous transport phenomena. Robust, accurate, and efficient algorithms to solve these equations hold the key to the success of applying numerical models to field problems. This paper presents the development and verification of a computational algorithm to approximate the highly nonlinear transport equations of reactive chemical transport and multiphase flow. The algorithm was developed based on the Lagrangian-Eulerian decoupling method with an adaptive ZOOMing and Peak/valley Capture (LEZOOMPC) scheme. It consists of both backward and forward node tracking, rough element determination, peak/valley capturing, and adaptive local grid refinement. A second-order tracking was implemented to accurately and efficiently track all fictitious particles. Shanks’ method was introduced to deal with slowly converging case. The accuracy and efficiency of the algorithm were verified with the Burger equation for a variety of cases. The robustness of the algorithm to achieve convergent solutions was demonstrated by highly nonlinear reactive contaminant transport and multiphase flow problems.     

A moving finite element method for the population balance equation

A moving finite element algorithm has been compared against the upwind-differencing and Smolarkiewicz methods for the population balance equation of multicomponent particle growth processes. Analytical solutions and an error function have been used to test the numerical methods. The moving finite elements technique is much more accurate than other methods for a wide range of parameters. Since this method uses moving grids, it is able to model very narrow particle size distributions. It is also shown that the method can be extended to solve condensational growth problems which include particle curvature and non-continuum mass transfer effects.     

A Numerical Method of Moments for Solute Transport in Nonstationary Flow Fields

A Lagrangian perturbation approach has been applied to develop the method of moments for predicting mean and variance of solute flux through a three-dimensional nonstationary flow field. The flow nonstationarity may stem from medium nonstationarity, finite domain boundaries, and/or fluid pumping and injecting. The solute flux is described as a space–time process where time refers to the solute flux breakthrough and space refers to the transverse displacement distribution at the control plane. The analytically derived moment equations for solute transport in a nonstationary flow field are too complicated to solve analytically, a numerical finite difference method is implemented to obtain the solutions. This approach combines the stochastic model with the flexibility of the numerical method to boundary and initial conditions. This method is also compared with the numerical Monte Carlo method. The calculation results indicate the two methods match very well when the variance of log-conductivity is small, but the method of moment is more efficient in computation.     

Fully Coupled THMC Modeling of Wellbore Stability with Thermal and Solute Convection Considered

Wellbore stability analysis is an important topic in petroleum geomechanics. Analytical and numerical analysis of wellbore stability involves the study of interactions among pressure, temperature and chemical changes, and the mechanical response of the rock, a coupled thermal–hydraulic–mechanical–chemical (THMC) process. Thermal and solute convection have usually been overlooked in numerical models. This is appropriate for shales with extremely low permeability, but for shales with intermediate and high permeability (e.g., shale with a disseminated microfissure network), thermal and solute convection should be considered. The challenge of considering advection lies in the numerical oscillation encountered when implementing the traditional Galerkin finite element approach for transient advection–diffusion problems. In this article, we present a fully coupled THMC model to analyze the stress, pressure, temperature, and solute concentration changes around a wellbore. In order to overcome spurious spatial temperature oscillations in the convection-dominated thermal advection–diffusion problem, we place the transient problem into an advection– diffusion-reaction problem framework, which is then efficiently addressed by a stabilized finite element approach, the subgrid scale/gradient subgrid scale method (SGS/GSGS).     

Stabilized finite element method for simulation of freeway traffic

The modeling of traffic flow is a key tool to simulate and predict the behavior of traffic systems. Macroscopic traffic simulation models are based on advection dominated coupled non-linear partial differential equations. The solution of such advection dominated equations with the method of finite elements is leading to the development of stabilization techniques. The choice of suitable stabilization parameters is often application-dependent. A stabilized finite element procedure on the basis of a Galerkin/least-square approximation is presented for systems of transient advection-dominated equations. A general rule for computing suitable element stabilization parameters is outlined which uses the spectral radius of the differential operators and the specific element expansion. The application of this approximation to a macroscopic traffic model shows the applicability of this approach. Simulation results of typical phenomena of jam formation in freeway traffic are presented.     

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.     

A CIP/multi‐moment finite volume method for shallow water equations with source terms

A novel finite volume method has been presented to solve the shallow water equations. In addition to the volume‐integrated average (VIA) for each mesh cell, the surface‐integrated average (SIA) is also treated as the model variable and is independently predicted. The numerical reconstruction is conducted based on both the VIA and the SIA. Different approaches are used to update VIA and SIA separately. The SIA is updated by a semi‐Lagrangian scheme in terms of the Riemann invariants of the shallow water equations, while the VIA is computed by a flux‐based finite volume formulation and is thus exactly conserved. Numerical oscillation can be effectively avoided through the use of a non‐oscillatory interpolation function. The numerical formulations for both SIA and VIA moments maintain exactly the balance between the fluxes and the source terms. 1D and 2D numerical formulations are validated with numerical experiments. Copyright © 2007 John Wiley & Sons, Ltd.     

Finite element simulation of vacuum arc remelting

Vacuum arc remelting is a process for producing homogeneous ingots of reactive and macrosegregation-sensitive alloys. A mathematical model of the transport phenomena in the ingot melt is presented together with a discussion of the various simplifying assumptions and approximations that make the problem tractable, with particular attention on transport in the interdendritic mushy zone and on the magnetohydrodynamics. The finite element method is used to discretize the equations for the non-isothermal flow problem and the quasi-static electromagnetic problem. Coupling of the finite element solutions for the two field problems is accomplished using the Parallel Virtual Machine software. An analysis of the fluid flow and heat transport in the melt pool of the solidifying ingot shows some of the factors that influence ingot quality during quasi-steady growth conditions. © 1997 John Wiley & Sons, Ltd.     

A linearization technique for multi-species transport problems

We study a one-dimensional multi-species system of dispersive-advective contaminant transport equations coupled by nonlinear biological (kinetic reactions) and physical (adsorption) processes. To deal with the nonlinearities and the coupling, and to avoid additional computational costs, we propose a linearization technique based on first-order Taylor’s series expansions. A stabilized finite element in space, combined with an Euler implicit finite difference discretization in time, is used to approximate the dispersive-advective transport problem. Three computational tests are performed with different boundary conditions, retardation factors and kinetic parameters for a nonlinear reactive multi-species transport model. The proposed methodology is shown to be accurate and decrease computational costs in the numerical implementation of nonlinear reactive transport problems.     

近场动力学与有限元方法耦合求解热传导问题

求解含裂纹等不连续问题一直是计算力学的重点研究课题之一,以偏微分方程为基础的连续介质力学方法处理不连续问题时面临很大的困难. 近场动力学方法是一种基于积分方程的非局部理论,在处理不连续问题时有很大的优越性. 本文提出了求解含裂纹热传导问题的一种新的近场动力学与有限元法的耦合方法. 结合近场动力学方法处理不连续问题的优势以及有限元方法计算效率高的优势,将求解区域划分为两个区域,近场动力学区域和有限元区域. 包含裂纹的区域采用近场动力学方法建模,其他区域采用有限元方法建模. 本文提出的耦合方案实施简单方便,近场动力学区域与有限元区域之间不需要设置重叠区域. 耦合方法通过近场动力学粒子与其域内所有粒子(包括近场动力学粒子和有限元节点)以非局部方式连接,有限元节点与其周围的所有粒子以有限元方式相互作用. 将有限元热传导矩阵和近场动力学粒子相互作用矩阵写入同一整体热传导矩阵中,并采用Guyan缩聚法进一步减小计算量. 分别采用连续介质力学方法和近场动力学方法对一维以及二维温度场算例进行模拟,结果表明,本文的耦合方法具有较高的计算精度和计算效率. 该耦合方案可以进一步拓展到热力耦合条件下含裂纹材料和结构的裂纹扩展问题.      

On the Computation of Compressible Turbulent Flows on Unstructured Grids

An accurate, fast, matrix-free implicit method has been developed to solve compressible turbulent How problems using the Spalart and Allmaras one equation turbulence model on unstructured meshes. The mean-flow and turbulence-model equations are decoupled in the time integration in order to facilitate the incorporation of different turbulence models and reduce memory requirements. Both mean flow and turbulent equations are integrated in time using a linearized implicit scheme. A recently developed, fast, matrix-free implicit method, GMRES+LU-SGS, is then applied to solve the resultant system of linear equations. The spatial discretization is carried out using a hybrid finite volume and finite element method, where the finite volume approximation based on a containment dual control volume rather than the more popular median-dual control volume is used to discretize the inviscid fluxes, and the finite element approximation is used to evaluate the viscous flux terms. The developed method is used to compute a variety of turbulent flow problems in both 2D and 3D. The results obtained are in good agreement with theoretical and experimental data and indicate that the present method provides an accurate, fast, and robust algorithm for computing compressible turbulent flows on unstructured meshes.     

The two‐dimensional streamline upwind scheme for the convection–reaction equation

This paper is concerned with the development of the finite element method in simulating scalar transport, governed by the convection–reaction (CR) equation. A feature of the proposed finite element model is its ability to provide nodally exact solutions in the one‐dimensional case. Details of the derivation of the upwind scheme on quadratic elements are given. Extension of the one‐dimensional nodally exact scheme to the two‐dimensional model equation involves the use of a streamline upwind operator. As the modified equations show in the four types of element, physically relevant discretization error terms are added to the flow direction and help stabilize the discrete system. The proposed method is referred to as the streamline upwind Petrov–Galerkin finite element model. This model has been validated against test problems that are amenable to analytical solutions. In addition to a fundamental study of the scheme, numerical results that demonstrate the validity of the method are presented. Copyright © 2001 John Wiley & Sons, Ltd.     

SOLUTION OF THE ADVECTION–DIFFUSION EQUATION USING A COMBINATION OF DISCONTINUOUS AND MIXED FINITE ELEMENTS

When transport is advection-dominated, classical numerical methods introduce excessive artificial diffusion and spurious oscillations. Special methods are required to overcome these phenomena. To solve the advection‒diffusion equation, a numerical method is developed using a discontinuous finite element method for the discretization of the advective terms. At the discontinuities of the approximate solution, numerical advective fluxes are calculated using one-dimensional approximate Riemann solvers. The method is stabilized with a multidimensional slope limiter which introduces small amounts of numerical diffusion when sharp concentration fronts occur. In addition, the diffusive term is discretized using a mixed hybrid finite element method. With this approach, numerical oscillations are completely avoided for a full range of cell Peclet numbers. The combination of discontinuous and mixed finite elements can be easily applied to 2D and 3D models using various types of elements in regular and irregular meshes. Numerical tests show good agreement with 1D and 2D analytical solutions. This approach is compared at the same time with two different numerical methods, a standard mixed finite method and a finite volume approach with high-resolution upwind terms. Regular and irregular meshes are used for the numerical tests to study the mesh effects on the numerical results. Our data show that in all cases this approach performs well. © 1997 by John Wiley & Sons, Ltd.     

Maximum and Minimum Principles for Radionuclide Transport Calculations in Geological Radioactive Waste Repository: Comparison Between a Mixed Hybrid Finite Element Method and Finite Volume Element discretizations

In the context of high-level radioactive waste repository simulations, specific waste repository system properties require the use of a highly heterogeneous and anisotropic diffusion tensors. Classical finite volume or mixed hybrid finite element schemes produce non-physical negative concentrations and therefore are unsuitable for simulations which couple transport and chemical reactivity models. In this article, the authors use a new finite volume scheme satisfying a minimum and maximum principle to solve the transport equations and demonstrate that this scheme avoids the negative concentration values generated by other schemes.     

Adaptive nodeless variable finite elements with flux-based formulation for thermal–structural analysis

A nodeless variable element method with the fluxbased formulation is developed to analyze two-dimensional thermal-structural problems. The nodeless variable formula- tion provides accurate temperature distributions to yield more accurate thermal stress solutions. The flux-based formulation is used to reduce the complexity in deriving the finite element equations as compared to the conventional finite element method. The solution accuracy is further improved by implementing an adaptive meshing technique to generate finite element meshes that can adapt and move along with the transient solution behavior. A version of a nearly optimal element size determination is proposed to provide high convergence rate of the predicted solutions. The combined procedure is evaluated by solving several thermal, structural, and thermal stress problems.     

SOLUTION ALGORITHM FOR LOW-PECLET-NUMBER REACTING FLOW

An enhanced solution strategy based on the SIMPLER algorithm is presented for low-Peclet-number mass transport calculations with applications in low-pressure material processing. The accurate solution of highly diffusive flows requires boundary conditions that preserve specified chemical species mass fluxes. The implementation of such boundary conditions in the standard SIMPLER solution procedure leads to degraded convergence that scales with the Peclet number. Modifications to both the non-linear and linear parts of the solution algorithm remove the slow convergence problem. In particular, the linearized species transport equations must be implicitly coupled to the boundary condition equations and the combined system must be solved exactly at each non-linear iteration. The pressure correction boundary conditions are reformulated to ensure that continuity is preserved in each finite volume at each iteration. The boundary condition scaling problem is demonstrated with a simple linear model problem. The enhanced solution strategy is implemented in a baseline computer code that is used to solve the multicomponent Navier–Stokes equations on a generalized, multiple-block grid system. Accelerated convergence rates are demonstrated for several material-processing example problems. © 1997 John Wiley & Sons, Ltd.