CoordenaÃÃo de AperfeÃoamento de Pessoal de NÃvel Superior / In reservoir simulation, the compositional model is one of the most used models for enhanced oil recovery. However, the physical model involves a large number of equations with a very complex interplay between equations. The model is basically composed of balance equations and equilibrium constraints. The way these equations are solved, the degree of implicitness, the selection of the primary equations, primary and secondary variables have a great impact on the computation time. In order to verify these effects, this work proposes the implementation and comparison of some implicit and semi-implicit methods. The following formulations are tested: an IMPEC (implicit pressure, explicit composition), an IMPSAT (implicit pressure and saturations), and two fully implicit formulations, in which one these formulations is being proposed in this work. However, the literature reports some intrinsic inconsistencies of the IMPSAT formulation mentioned. In order to verify it, an iterative IMPSAT is implemented to check the quality of the IMPSAT method previously mentioned. The finite volume method is used to discretize the formulations using Cartesian grids and unstructured grids in conjunction with the EbFVM (Element based finite volume method) for 2D and 3D reservoirs. The implementations have been performed in the UTCOMP simulator from the University of Texas at Austin. The results of several case studies are compared in terms of volumetric oil and gas rates and the total CPU time. It was verified that the FI approaches increase their performance, when compared to the other approaches, as the grid is refined. A good performance was observed for the IMPSAT approach when compared to the IMPEC formulation. However, as more complex stencils are used, the IMPSAT performance reduces. / Em simulaÃÃo de reservatÃrios, o modelo composicional à um dos mais usados para a recuperaÃÃo avanÃada de petrÃleo. Entretanto, o modelo fÃsico envolve um grande nÃmero de equaÃÃes com uma complexa interelaÃÃo entre elas. O modelo à basicamente composto por equaÃÃes de balanÃo e restriÃÃes de equilÃbrio. A forma como essas equaÃÃes sÃo resolvidas como, o grau de implicitude, a seleÃÃo das equaÃÃes primÃrias, variÃveis primÃrias e secundÃrias tem um grande impacto no tempo de computaÃÃo. Com o intuito de verificar esse efeito, esse trabalho propÃe a implementaÃÃo e comparaÃÃo de alguns mÃtodos implÃcitos e semi-implÃcitos. As seguintes formulaÃÃes sÃo testadas: uma IMPEC (implicit pressure, explicit composition), uma IMPSAT (implicit pressure and saturations), e duas formulaÃÃes totalmente implicitas, das quais uma destas està sendo proposta neste trabalho. Entretanto, a literatura relata algumas inconsistÃncias intrÃnsecas da formulaÃÃo IMPSAT mencionada. Para verificar isso, um IMPSAT iterativo foi implementado para verificar a qualidade nos resultados do mÃtodo IMPSAT prÃviamente mencionado. O mÃtodo de volumes finitos à usado para discretizar as formulaÃÃes usando malhas Cartesianas e nÃo-estruturadas em conjunto com o EbFVM (Element based finite volume method) para reservatÃrios 2D e 3D. A implementaÃÃo foi realizada no simulador UTCOMP da Univeristy of Texas at Austin. Os resultados de diversos casos de estudo sÃo comparados em termos das vazÃes volumÃtricas de Ãleo e gÃs e do tempo total de CPU. Verificou-se que as abordagens totalmente implÃcitas melhoram sua performance, quando comparado com os demais mÃtodos, a medidaque a malha à refinada. Um bom desempenho foi observado para as formulaÃÃes IMPSAT quando comparadas com a formulaÃÃo IMPEC. Entretando, com o uso de conexÃes mais complexas entre os blocos da malha, o desempho da formulaÃÃo IMPSAT reduziu.

In the subject of Computational Fluid Dynamics (CFD), there seems to be small number of important progress in the pressure-based methods for several decades. Recent studies on the implicit coupled algorithms for pressure-based methods have brought a new insight. This method seems to provide a huge reduction in the solution times over segregated methods. Fully implicit coupled algorithm for pressure-based methods is very new subject with only few papers in literature. One of the most important work in this area is referenced as [1] in this thesis. Another source of information about the method comes from a commercially available code FLUENT which includes the algorithm as an option for pressure-based solver. However the algorithm in FLUENT does not seem to be a fully implicit with a little information in its manual. In this thesis, a fully implicit coupled pressure-based solver is developed mainly based on the available literature. The developed code is succesfully tested against some test cases.

La modélisation du transport réactif est utilisée dans de nombreuses applications énergétiques et environnementales liées aux écoulements souterrains. La modélisation de tels problèmes conduit à un système hautement non linéaire d'EDP couplées à des équations différentielles ordinaires ou algébriques. Deux types d'approches pour la résolution numérique des problèmes de transport réactif sont largement utilisés dans la littérature. L'une est l'approche de séparation des opérateurs qui consiste à découpler les problèmes d'écoulement et de transport réactif. Ces derniers sont résolus séquentiellement à chaque pas de temps. L'autre stratégie est basée sur une approche entièrement couplée dans laquelle le système entier est résolu simultanément. Le but de la thèse de doctorat est le développement d'un schéma implicite en volumes finis pour la modélisation numérique d'écoulements multicomposants monophasiques et diphasiques avec transport réactif en milieu poreux.Deux nouveaux modules de transport réactif seront implémentés dans DuMuX, un simulateur libre pour les problèmes d'écoulements et de transport dans les milieuw poreux. Des simulations numériques bi et tridimensionnels comprenant des benchmarks et du calcul haute performance, seront effectuées pour valider les modules. / Reactive transport modeling is used in many energy and environmental applications related to subsurface flows. Modeling such problems leads to a highly nonlinear system of PDEs coupled with algebraic or ODEs. Two types of approaches for the numerical solving of reactive transport problems are widely used in the literature. One is the operator-splitting approach which consists in splitting the flow and reactive transport problems. These latter are solved sequentially at each time step. The other strategy is based on the fully coupled approach in which the entire system is solved simultaneously. The goal of the PhD thesis is the development of a fully coupled fully implicit finite volume scheme for numerical modeling of single and two-phase multicomponent flows with reactive transport in porous media. New reactive transport modules will be implemented in DuMuX, a free and open-source simulator for flow and transport processes in porous media. Numerical simulations for 2D and 3D including benchmark tests and high performance computing will be performed to validate the modules.

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This thesis presents the development of a numerical water quality model using a general paradigm of reaction-based approaches. In a reaction-based approach, all conceptualized biogeochemical processes are transformed into a reaction network. Through the decomposition of species governing equations via Gauss-Jordan column reduction of the reaction network, (1) redundant fast reactions and irrelevant kinetic reactions are removed from the system, which alleviates the problem of unnecessary and erroneous formulation and parameterization of these reactions, and (2) fast reactions and slow reactions are decoupled, which enables robust numerical integrations. The system of species transport equations is transformed to reaction-extent transport equations, which is then approximated with two subsets: algebraic equations and kinetic-variables transport equations. As a result, the model alleviates the needs of using simple partitions for fast reactions. With the diagonalization strategy, it makes the inclusion of arbitrary number of fast and kinetic reactions relatively easy, and, more importantly, it enables the formulation and parameterization of kinetic reactions one by one. To demonstrate the general paradigm, QAUL2E was recasted in the mode of a reaction network. The model then was applied to the Loxahatchee estuary to study its response to a hypothetical biogeochemical loading from its surrounding drainage. Preliminary results indicated that the model can simulate four interacting biogeochemical processes: algae kinetics, nitrogen cycle, phosphorus cycle, and dissolved oxygen balance.