Transport codes are beginning to be parallelized in order to allow more complex add-ons, such as geochemical packages, to utilize finer, more accurate grids, and to reduce solution times making stochastic and Monte Carlo simulations more feasible. Most codes parallelized via MPI (message passing interface) offer good results, but require the development of a new parallel code. OpenMP, the shared-memory standard, offers incremental parallelization, allowing sequential codes to remain relatively intact with minimal changes or additions. OpenMP allows speedup to be seen on personal computers with dual processors or greater, unlike some other parallelization approaches that require a supercomputer. An operator-split strategy creates an environment for easy parallelization by decoupling the transport and reactions of species. The transport, when decoupled from the reactions, is dependent on surrounding nodes and not on species. Therefore, each species transport can be solved on a different processor. The reactions, when decoupled from the transport, are dependant on the other species concentrations and not on the surrounding nodes, allowing the concentrations for all species to be solve for at a given node as if in a batch reactor. This allows a parallelization of the nodes. Two codes are parallelized in this work. The first is a 100-species 1D theoretical problem. The second is RT3D, a modular computer code for simulating reactive multi-species transport in 3-dimensional groundwater systems written and developed by Dr. T. Prabhakar Clement. RT3D is a sub-component of a parent code, MT3DMS, which utilizes RT3D to solve reaction terms. A speedup factor of 3.91 is seen on four processors, accomplishing a processor efficiency of approximately 98% while spent in RT3D itself.

Neste trabalho são apresentados os resultados do desenvolvimento e teste de esquemas upwind de alta resolução para o controle da difusão numérica em leis de conservação gerais e problemas em dinâmica dos fluidos. Em particular, são derivados dois novos esquemas: o ALUS (Adaptive Linear Upwind Scheme) e o TOPUS (Third-Order Polynomial Upwind Scheme). Esses esquemas são testados no transporte de escalares, em equações 1D tipo convecção-difusão, em sistemas hiperbólicos 1D, nas equações de Euler 2D da dinâmica dos gases e nas equações de Navier-Stokes incompressíveis 2D/3D. Os esquemas são então associados a uma modelagem algébrica não linear para a simulação de problemas de escoamentos incompressíveis turbulentos 2D com/sem superfícies livres / In this work, results of the development and testing of high-resolution upwind schemes for controlling of the numerical diffusion for general conservation laws and fluid dynamics problems are presented. In particular, two new high-resolution upwind schemes are derived, namely, the ALUS (Adaptive Linear Upwind Scheme) and the TOPUS (Third-Order Polynomial Upwind Scheme). These schemes are tested in scalar transport, 1D convection-diffusion equations, 1D hyperbolic systems, 2D Euler equations of the gas dynamics, and in 2D/3D incompressible Navier-Stokes equations. The schemes are then combined with a nonlinear Reynolds stress algebraic equation model for the simulation of 2D incompressible turbulent flows with/without free surfaces

Neste trabalho são apresentados os resultados do desenvolvimento e teste de esquemas upwind de alta resolução para o controle da difusão numérica em leis de conservação gerais e problemas em dinâmica dos fluidos. Em particular, são derivados dois novos esquemas: o ALUS (Adaptive Linear Upwind Scheme) e o TOPUS (Third-Order Polynomial Upwind Scheme). Esses esquemas são testados no transporte de escalares, em equações 1D tipo convecção-difusão, em sistemas hiperbólicos 1D, nas equações de Euler 2D da dinâmica dos gases e nas equações de Navier-Stokes incompressíveis 2D/3D. Os esquemas são então associados a uma modelagem algébrica não linear para a simulação de problemas de escoamentos incompressíveis turbulentos 2D com/sem superfícies livres / In this work, results of the development and testing of high-resolution upwind schemes for controlling of the numerical diffusion for general conservation laws and fluid dynamics problems are presented. In particular, two new high-resolution upwind schemes are derived, namely, the ALUS (Adaptive Linear Upwind Scheme) and the TOPUS (Third-Order Polynomial Upwind Scheme). These schemes are tested in scalar transport, 1D convection-diffusion equations, 1D hyperbolic systems, 2D Euler equations of the gas dynamics, and in 2D/3D incompressible Navier-Stokes equations. The schemes are then combined with a nonlinear Reynolds stress algebraic equation model for the simulation of 2D incompressible turbulent flows with/without free surfaces

Dans cette thèse, nous présentons une nouvelle approche pour la simulation numérique des phénomènes électroconvectifs et électro-therrno-convectifs. La principale difficulté réside dans la détermination du champ électrique et de la distribution de densité volurnique de charges électriques. Dans cette approche, des schémas de type TVD (Total Variation Dirninishing) et IDC (ImprovedDeferred Correction) sont utilisées dans la discrétisation des flux convectifs et diffusifs par la méthode des volumes finis. La première partie de cette thèse présente certains aspects numériques liés à l'implémentation de ces schémas. Une approche unifiée pour les schémas convectifs TVD de type borné à haute résolution est présentée et diverses fonctions limiteur sont comparées. Dans une deuxième partie, l'électro-convection entre deux plaques parallèles est simulée. La méthodologie a étéévaluée et validée par la détermination des Critères de stabilité linéaire et non linéaire. Les différents scenarii d'évolution du développement de cette instabilité électroconvective vers l'état chaotique ont été définis. L'effet du mécanisme de diffusion la densité volumique de charge sur la boucle d'hystérésis et sur la structure de l'écoulement est étudié. L'influence du rapport d'aspect de la cavité est analysé. Enfin dans une dernière partie, nous étudions l'électro-thermo-convection lorsque le fluide est soumis simultanément à une injection unipolaire et à un gradient thermique. L'augmentation des transferts de chaleur a été caractérisée. / In this thesis, a numerical approach is presented to simulate the electro- and electro-thermo convection in dielectric liquids. The total variation diminishing (TVD) scheme and improved deferred correction (IDC) scheme are used to compute the convective and diffusive respectively. The aim of TVD scheme is to avoid non-physical oscillations and to capture high gradient of charge density. Some fundarnental aspects related to TVD and LDC schemes are investigated firstly. A unified approach for TVD schemes is explained and various limiter functions are compared. The connection among three methods for diffusive flux computation has been revealed. The original IDC scheme is improved by the application of 2nd order gradient evaluation method.The electro-convection between two parallel plates is then simulated. The methodology was assessed by the determination of the linear and nonlinear stability criterion. By continuously increasing the driving parameter, the successive instabilities and route to chaotic state has been defined. The effects of the diffusion mechanism for the charge density and vertical walls on the hysteresis 100p and the structure are also investigated. The last part is to simuiate electro-thermo-convection when injection and thermal gradient are simultaneously applied. Our solver was verified with a stationary and an overstable stability problem.The case that both heating and injection are from a bottom electrode has been analyzed in details. The neutral stabiliïy curve was reproduced. The existence of nonlinear phenornenon and the structure are highlighted.

A high-order central essentially non-oscillatory (CENO) finite-volume scheme in combination with a block-based adaptive mesh refinement (AMR) algorithm is proposed for solution of hyperbolic and elliptic systems of conservation laws on body- fitted multi-block mesh. The spatial discretization of the hyperbolic (inviscid) terms is based on a hybrid solution reconstruction procedure that combines an unlimited high-order k-exact least-squares reconstruction technique following from a fixed central stencil with a monotonicity preserving limited piecewise linear reconstruction algorithm. The limited reconstruction is applied to computational cells with under-resolved solution content and the unlimited k-exact reconstruction procedure is used for cells in which the solution is fully resolved. Switching in the hybrid procedure is determined by a solution smoothness indicator. The hybrid approach avoids the complexity associated with other ENO schemes that require reconstruction on multiple stencils and therefore, would seem very well suited for extension to unstructured meshes. The high-order elliptic (viscous) fluxes are computed based on a k-order accurate average gradient derived from a (k+1)-order accurate reconstruction. A novel h-refinement criterion based on the solution smoothness indicator is used to direct the steady and unsteady refinement of the AMR mesh. The predictive capabilities of the proposed high-order AMR scheme are demonstrated for the Euler and Navier-Stokes equations governing two-dimensional compressible gaseous flows as well as for advection-diffusion problems characterized by the full range of Peclet numbers, Pe. The ability of the scheme to accurately represent solutions with smooth extrema and yet robustly handle under-resolved and/or non-smooth solution content (i.e., shocks and other discontinuities) is shown for a range of problems. Moreover, the ability to perform mesh refinement in regions of smooth but under-resolved and/or non-smooth solution content to achieve the desired resolution is also demonstrated.

A high-order central essentially non-oscillatory (CENO) finite-volume scheme in combination with a block-based adaptive mesh refinement (AMR) algorithm is proposed for solution of hyperbolic and elliptic systems of conservation laws on body- fitted multi-block mesh. The spatial discretization of the hyperbolic (inviscid) terms is based on a hybrid solution reconstruction procedure that combines an unlimited high-order k-exact least-squares reconstruction technique following from a fixed central stencil with a monotonicity preserving limited piecewise linear reconstruction algorithm. The limited reconstruction is applied to computational cells with under-resolved solution content and the unlimited k-exact reconstruction procedure is used for cells in which the solution is fully resolved. Switching in the hybrid procedure is determined by a solution smoothness indicator. The hybrid approach avoids the complexity associated with other ENO schemes that require reconstruction on multiple stencils and therefore, would seem very well suited for extension to unstructured meshes. The high-order elliptic (viscous) fluxes are computed based on a k-order accurate average gradient derived from a (k+1)-order accurate reconstruction. A novel h-refinement criterion based on the solution smoothness indicator is used to direct the steady and unsteady refinement of the AMR mesh. The predictive capabilities of the proposed high-order AMR scheme are demonstrated for the Euler and Navier-Stokes equations governing two-dimensional compressible gaseous flows as well as for advection-diffusion problems characterized by the full range of Peclet numbers, Pe. The ability of the scheme to accurately represent solutions with smooth extrema and yet robustly handle under-resolved and/or non-smooth solution content (i.e., shocks and other discontinuities) is shown for a range of problems. Moreover, the ability to perform mesh refinement in regions of smooth but under-resolved and/or non-smooth solution content to achieve the desired resolution is also demonstrated.