Linear discontinuous (LD) spatial discretization of the transport operator can generate negative angular flux solutions. In slab geometry, negativities are limited to optically thick cells. However, in multi-dimension problems, negativities can even occur in voids. Past attempts to eliminate the negativities associated with LD have focused on inherently positive solution shapes and ad-hoc fixups. We present a new, strictly non-negative finite element method that reduces to the LD method whenever the LD solution is everywhere positive. The new method assumes an angular flux distribution, e , that is a linear function in space, but with all negativities set-to- zero. Our new scheme always conserves the zeroth and linear spatial moments of the transport equation. For these reasons, we call our method the consistent set-to-zero (CSZ) scheme. CSZ can be thought of as a nonlinear modification of the LD scheme. When the LD solution is everywhere positive within a cell, psi csz = psi LD. If psi LD < 0 somewhere within a cell, psi csz is a linear function psi csz with all negativities set to zero. Applying CSZ to the transport moment equations creates a nonlinear system of equations which is solved to obtain a non-negative solution that preserves the moments of the transport equation. These properties make CSZ unique; it encompasses the desirable properties of both strictly positive nonlinear solution representations and ad-hoc fixups. Our test problems indicate that CSZ avoids the slow spatial convergence properties of past inherently positive solutions representations, is more accurate than ad-hoc fixups, and does not require significantly more computational work to solve a problem than using an ad-hoc fixup. Overall, CSZ is easy to implement and a valuable addition to existing transport codes, particularly for shielding applications. CSZ is presented here in slab and rect- angular geometries, but is readily extensible to three-dimensional Cartesian (brick) geometries. To be applicable to other simulations, particularly radiative transfer, additional research will need to be conducted, focusing on the diffusion limit in multi-dimension geometries and solution acceleration techniques.

The first ocean general circulation models developed in the late sixties were based on finite differences schemes on structured grids. Many improvements in the fields of engineering have been achieved since three decades with the developments of new numerical methods based on unstructured meshes. Some components of the first models may now seem out of date and new second generation models are therefore under study, with the aim of taking advantage of the potential of modern numerical techniques such as finite elements. In particular, unstructured meshes are believed to be more efficient to resolve the large range of time and space scales present in the ocean. Besides the classical continuous finite element or finite volume methods, another popular new trend in engineering applications is the Discontinuous Galerkin (DG) method, i.e. discontinuous finite elements presenting many interesting numerical properties in terms of dispersion and dissipation, errors convergence rates, advection schemes, mesh adaptation, etc. The method is especially efficient at high polynomial orders. The motivation for this PhD research is therefore to investigate the use of the high-order DG method for geophysical flow modeling. A first part of the thesis is devoted to the mesh adaptation using the DG method. The inter-element jumps of the fields are used as error estimators. New mesh size fields or polynomial orders are then derived and local h- or p-adaptation is performed. The technique is applied to standard benchmarks and computations in more realistic domains as the Gulf of Mexico. A second part deals with the use of the high order DG method with high-order representation of geometrical features. On one hand, a method is proposed to deal with complex representations of the coastlines. Computations are performed using high-order mappings around the Rattray island, located in the Great Barier Reef. Numerical results are then compared to in-situ measurements. On the other hand, a new method is proposed to deal with curved manifolds in order to represents oceanic or atmospheric flows on the sphere. The approach is based on the use of a local high-order non-orthogonal basis, and is equivalent to the use of vectorial shape and test functions to represent the vectorial conservation laws on the manifold's surface. A method is finally proposed to analyze the dispersion and dissipation properties of any numerical scheme on any kind of grid, possibly unstructured. The DG method is then compared to other techniques as the mixed non-conforming linear elements, and the impact of unstructured meshes is studied.

The groundwater flow in aquifers contain evaporite rocks can cause problems such as geo-mechanical subsidence or collapse. In this work, we focus on the development of numerical models to simulate the flow in porous and non-porous domains in order to study the dissolution phenomenon and fractures evolution over time. The first part of this thesis is devoted to developing new solutions for the validation of numerical models to simulate density driven flow in porous media. The new procedure consist of solving simultaneously the flow and the transport equations using the Levenberg-Marquardt algorithm. The use of this technique allowed us to develop, for the first time, semi-analytical solutions of saltwater intrusion in the case of small diffusion and in the case of a large density contrast. In the second part of this work, we studied the flow in evaporitic rocks. A numerical code was developed to solve the nonlinear system using advanced numerical methods. To validate this new model, we have developed a semi-analytical solution for the density Stokes flow. The third part of this work is devoted to transport with dissolution of rock salt. As a first step, we studied the influence of various parameters on the dissolution of salt in Adlertunnel located at a depth of 160 m in the region of Basel in Switzerland. In a second step, we are interested in the simulation of the fracture's evolution as a result of the dissolution. The numerical model takes into account the Stokes flow and mass transport effects and dissolution of the fracture walls.

La circulation de l’eau souterraine dans les aquifères contenants des roches évaporitiques peut provoquer des problèmes géo-mécaniques tels que l'affaissement du sol ou l'effondrement. Dans ce travail, nous nous intéressons au développement de modèles numériques permettant de simuler les écoulements dans les milieux poreux et non poreux ainsi que les phénomènes de dissolution et d’évolution des fractures dans le temps. La première partie de cette thèse est consacrée au développement de nouvelles solutions pour la validation des modèles numériques simulant les écoulements densitaires en milieux poreux. La nouvelle procédure consiste à résoudre simultanément les deux systèmes d’écoulement et de transport en utilisant l’algorithme de Levenberg-Marquardt. L’utilisation de cette technique nous a permis de développer, pour la première fois, des solutions semi-analytiques d’intrusion d’eau salée dans le cas de faible diffusion ainsi que dans le cas d’un grand contraste de densité. Dans la deuxième partie de ce travail, nous nous sommes intéressés aux écoulements dans les fractures des roches évaporitiques. Un code de calcul a été développé pour résoudre ce système non linéaire en utilisant des méthodes numériques adaptées. Pour valider ce nouveau modèle, nous avons développé une solution semi-analytique pour les écoulements densitaires de Stokes. La troisième partie de ce travail est consacrée au transport avec dissolution de la roche salée. Dans un premier temps, nous avons étudié l’influence de différents paramètres sur la dissolution du sel dans l’Adler tunnel situé à une profondeur de 160 m dans la région de Bâle en Suisse. Dans un second temps, nous nous sommes intéressés à la simulation de l’évolution dune fracture sous l’effet de la dissolution. Le modèle numérique développé prend en compte les écoulements de Stokes ainsi que le transport de masse avec effets densitaires et la dissolution des parois de la fracture. / The groundwater flow in aquifers contain evaporite rocks can cause problems such as geo-mechanical subsidence or collapse. In this work, we focus on the development of numerical models to simulate the flow in porous and non-porous domains in order to study the dissolution phenomenon and fractures evolution over time. The first part of this thesis is devoted to developing new solutions for the validation of numerical models to simulate density driven flow in porous media. The new procedure consist of solving simultaneously the flow and the transport equations using the Levenberg-Marquardt algorithm. The use of this technique allowed us to develop, for the first time, semi-analytical solutions of saltwater intrusion in the case of small diffusion and in the case of a large density contrast. In the second part of this work, we studied the flow in evaporitic rocks. A numerical code was developed to solve the nonlinear system using advanced numerical methods. To validate this new model, we have developed a semi-analytical solution for the density Stokes flow. The third part of this work is devoted to transport with dissolution of rock salt. As a first step, we studied the influence of various parameters on the dissolution of salt in Adlertunnel located at a depth of 160 m in the region of Basel in Switzerland. In a second step, we are interested in the simulation of the fracture’s evolution as a result of the dissolution. The numerical model takes into account the Stokes flow and mass transport effects and dissolution of the fracture walls.

[pt] O objetivo deste trabalho é ser uma contribuição ao entendimento dos mecanismos envolvidos na migração por gravidade dos compostos orgânicos chamados de DNAPLs, quando eles são liberados em meios porosos e em meios porosos fraturados, para aportar ao desenvolvimento de tecnologias efetivas orientadas principalmente à localização e à remediação do sistema subterrâneo contaminado. Primeiramente são apresentados os conceitos elementares envolvidos nos modelos matemáticos que descrevem o fluxo bifásico em meios porosos, o processo de modelagem de um problema geral da natureza, os modelos conceituais, os matemáticos e os numéricos, e a aplicabilidade dos modelos conceituais conforme a considerações de escala. Em segundo lugar, são desenvolvidas as equações matemáticas que governam os fenômenos em estudo e são apresentadas as soluções às equações governantes a partir de técnicas computacionais e esquemas de integração numérica. As equações do fluxo bifásico são resolvidas mediante técnicas de elementos finitos mistos hibridizados (EFHM) e elementos finitos descontínuos (GD), e as equações do transporte de contaminantes são resolvidas mediante a técnica dos elementos finitos convencionais (EF). Seguidamente são avaliados numericamente problemas de transporte de contaminantes em 1D e 2D, problemas de transporte de contaminantes com transferência de massa, problemas de fluxo bifásico em 2D, e problemas acoplados envolvendo tanto fluxo bifásico como transporte de contaminantes com transferência de massa. Finalmente, são apresentadas as conclusões do trabalho desenvolvido bem como sugestões para trabalhos futuros. / [en] The objective of this work is to contribute to the understanding of the mechanisms involved in the gravity migration of organic compounds, called DNAPLs, when they are released in a porous media and in a fractured porous media, and to contribute to the development of effective technologies mainly oriented to the location and remediation of contaminated underground system. Firstly, some basic concepts are presented, especially those involved in the mathematical models that describe the two-phase flow in porous media, the conceptual models, the mathematical models, as well as the numerical models. Secondly, the mathematical equations that govern the phenomena under study are developed and the solutions to the governing equations from computational techniques and numerical integration schemes are presented. The biphasic flow equations are solved using mixed and hybridized finite element techniques (EFHM) and discontinuous finite element (GD), and the contaminant transport equations are solved by the conventional technique of finite element (FE). Then, some problems are numerically evaluated in 1D and 2D, such as transport of contaminants with and without mass transfer, two-phase flow problems in 2D, and attached problems involving both biphasic flow and contaminant transport with mass transfer. Finally, the conclusions of this thesis as well as the suggestions for future works are presented.

[pt] A modelagem numérica precisa de reservatórios de petróleo ainda é um desafio, devido às heterogeneidades do meio poroso e à existência de estruturas geológicas com geometrias complexas, tais como: fraturas, estratificações e heterogeneidades, que influenciam decisivamente o escoamento dos fluidos através dessas formações. O presente trabalho analisa a implementação de duas formulações numéricas aplicadas ao fluxo bifásico em meios porosos em que se procura contornar as dificuldades mencionadas acima. Inicialmente, avalia-se uma formulação numérica que emprega um processo em três passos: o método dos elementos finitos, EF, para a solução da equação da pressão, intermediariamente, utiliza-se o método de Raviart-Thomas de mais baixa ordem, RT 0, para melhor aproximação da velocidade, e a resolução da equação da saturação pelo método dos elementos finitos descontínuos, MEFD. Também é avaliada uma formulação na qual se utiliza o método dos elementos finitos mistos e híbridos, EFH, para aproximar a equação da pressão, e o método MEFD para aproximar somente a equação de saturação. O estudo dessas formulações busca avaliar a conservação de massa e analisar o esforço computacional despendido. São apresentados exemplos que avaliam cada uma das formulações em comparação com resultados da literatura. / [en] Accurate numerical modeling of oil reservoirs is still a challenge due to heterogeneity of the porous medium and the existence of geological structures with complex geometries, such as fractures, stratifications and heterogeneities that decisively influence the flow of fluids through these formations. This paper analyzes two numerical formulations of two-phase flow that seek to circumvent the difficulties mentioned. Initially, it evaluates a numerical formulation that employs a three step process: the finite element method, for solving the pressure equation, intermediately, it uses the lowest-order Raviart-Thomas, RT 0,to the best approximation of the flow velocities, and finally the solution of the saturation equation by discontinuous finite element method (MEFD). Additionally, a formulation which utilizes the mixed and hybrid finite element method (EFH), to approximate the pressure equation, and uses MEFD to approximate the saturation equation. Both implemented formulations aim to assess the mass conservation and to analyze the necessary computational effort. Examples are presented which evaluate each of the formulations as compared with results existing in literature.