This work investigates numerically the process of Teflon ablation using a finite-volume discretization, implicit time integration and a domain decomposition method in three-dimensions. The interest in Teflon stems from its use in Pulsed Plasma Thrusters and in thermal protection systems for reentry vehicles. The ablation of Teflon is a complex process that involves phase transition, a receding external boundary where the heat flux is applied, an interface between a crystalline and amorphous (gel) phase and a depolymerization reaction which happens on and beneath the ablating surface. The mathematical model used in this work is based on a two-phase model that accounts for the amorphous and crystalline phases as well as the depolymerization of Teflon in the form of an Arrhenius reaction equation. The model accounts also for temperature-dependent material properties, for unsteady heat inputs and boundary conditions in 3D. The model is implemented in 3D domains of arbitrary geometry with a finite volume discretization on unstructured grids. The numerical solution of the transient reaction-diffusion equation coupled with the Arrhenius-based ablation model advances in time using implicit Crank-Nicolson scheme. For each time step the implicit time advancing is decomposed into multiple sub-problems by a domain decomposition method. Each of the sub-problems is solved in parallel by Newton-Krylov non-linear solver. After each implicit time-advancing step, the rate of ablation and the fraction of depolymerized material are updated explicitly with the Arrhenius-based ablation model. After the computation, the surface of ablation front and the melting surface are recovered from the scalar field of fraction of depolymerized material and the fraction of melted material by post-processing. The code is verified against analytical solutions for the heat diffusion problem and the Stefan problem. The code is validated against experimental data of Teflon ablation. The verification and validation demonstrates the ability of the numerical method in simulating three dimensional ablation of Teflon.

In this thesis we develop 2D parallel unstructured mesh adaptation methods for the solution of partial differential equations (PDEs) by the finite element method (FEM). Additionally, we develop a novel block preconditioner for the iterative solution of the linear systems arising from the finite element discretisation of the Föppl-von Kàrmàn equations. Two of the problems arising in the numerical solution of PDEs by FEM are the memory constraints that limit the solution of large problems, and the inefficiency of solving the associated linear systems by direct or iterative solvers. We initially focus on mesh adaptation, which is a memory demanding task of the FEM. The size of the problem increases by adding more elements and nodes to the mesh during mesh refinement. In problems involving a large number of elements, the problem size is limited by the memory available on a single processor. In order to be able to work with large problems, we use a domain decomposition approach to distribute the problem over multiple processors. One of the main objectives of this thesis is the development of 2D parallel unstructured mesh adaptation methods for the solution of PDEs by the FEM in a variety of problems; including domains with curved boundaries, holes and internal boundaries. Our newly developed methods are implemented in the software library oomph-lib, an open-source object oriented multi-physics software library implementing the FEM. We validate and demonstrate their utility in a set of increasingly complex problems ranging from scalar PDEs to fully coupled multi-physics problems. Having implemented and validated the infrastructure which facilitates the finite-element-based discretisation of PDEs in a distributed environment, we shift our focus to the second problem concerning this thesis and one of the major challenges in the computational solution of PDEs: the solution of the large linear systems arising from their discretisation. For sufficiently large problems, the solution of their associated linear system by direct solvers becomes impossible or inefficient, typically because of memory and time constraints. We therefore focus on preconditioned Krylov subspace methods whose efficiency depends crucially on the provision of a good preconditioner. These preconditioners are invariably problem dependent. We illustrate their application and development in the solution of two elasticity problems which give rise to relatively large problems. First we consider the solution of a linear elasticity problem and compute the stress distribution near a crack tip where strong local mesh refinement is required. We then consider the deformation of thin plates which are described by the nonlinear Föppl-von Kàrmàn equations. A key contribution of this work is the development of a novel block preconditioner for the iterative solution of these equations, we present the development of the preconditioner and demonstrate its practical performance.

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.

This critical hermeneutic study explored what it is like to re-enter the workforce following long-term forensic hospitalisation. An in-depth analysis of the phenomenon was completed, with the aim of evoking insights and developing understandings about the lived return-to-work experience. As this research was situated within the critical paradigm, the process of seeking, securing and sustaining employment was viewed in terms of power relationships, and through the multiple positionings of psychiatric disability, employment status and social capital.An unstructured interview process was used to explore the return-to-work experiences of eight purposefully selected informants with a history of mental illness and prior illness-related offending. They were living in the community and had returned to part or full-time employment, which they had sustained for at least six months. The gathered data was interpreted using hermeneutic analysis. This process revealed a number of themes, which were clustered into related groups, under eleven essential overarching themes. Freire's (1972) critical social theory was used to add critical depth to the findings.The findings reveal that returning to work exposes people who are affected by mental illness to an array of challenges and personal opportunities. People who have a forensic psychiatric history can encounter complex employment barriers related to stigma and misunderstanding. Therefore, the selected critical hermeneutic design provided a congruent framework with which to view the informants' quest to seek, secure and sustain employment. Despite significant obstacles, securing employment provides opportunities for individuals to test their skills while engaged in meaningful work activity. The acquisition of work skills can result in individuals' experiencing a strong sense of self-satisfaction. The experience of being bolstered by personal accomplishment often co-exists with, but is not necessarily negated by, difficulties that arise on-the-job.As there is scant reference to forensic rehabilitation within the mental health vocational literature, this study may be a timely contribution. It may also be used to add depth to the knowledge base within the field of mental health rehabilitation, in particular the specialised areas of forensic rehabilitation and vocational practise. Therefore, it may be a positive precursor to further discussion and analysis regarding work and education outcomes from the unique forensic psychiatric perspective.

Cette thèse pose les fondations du modèle « the Second-generation Louvain-la-Neuve Ice-ocean Model » (SLIM) qui est basé sur la méthode des éléments finis et les maillages non-structurés. Ce modèle fait partie d'une seconde génération de modèles numériques de circulation marine ou océanique. Notre travail a principalement porté sur les aspects géométriques liés à l'utilisation des maillages non-structurés. Nous avons implémenté un algorithme de triangulation qui génère automatiquement des maillages anisotropes non-structurés sur le plan et la sphère et nous avons défini des stratégies de raffinement de maillage adaptées aux applications marines. Ces stratégies orchestrent la distribution de la taille et de la forme des éléments du maillage afin d'optimiser la précision et le coût en temps de calcul du nouveau modèle. Nous avons aussi abordé l'interpolation contrainte de champs scalaires et vectoriels d'un premier maillage vers un second. L'utilisation conjointe de ces trois outils combinée avec un estimateur d'erreur a posteriori permettra l'adaptation dynamique de maillages au cours de simulations transitoires. Finalement, nous avons bâti les outils géométriques nécessaires à l'écriture d'une formulation discrète des équations de la dynamique des fluides géophysiques sur la sphère. Basée sur un système de coordonnées curvilignes propre à chaque élément du maillage, cette approche originale ne possède aucune des difficultés mathématiques et numériques liées aux singularités des pôles et auxquelles les modèles de la première génération n'ont pu apporter de solution entièrement satisfaisante.

A spectral element algorithm for solution of the incompressible Navier-Stokes and heat transfer equations is developed, with an emphasis on extending the classical conforming Galerkin formulations to nonconforming spectral elements. The new algorithm employs both the Constrained Approximation Method (CAM), and the Mortar Element Method (MEM) for p-and h-type nonconforming elements. Detailed descriptions, and formulation steps for both methods, as well as the performance comparisons between CAM and MEM, are presented. This study fills an important gap in the literature by providing a detailed explanation for treatment of p-and h-type nonconforming interfaces. A comparative eigenvalue spectrum analysis of diffusion and convection operators is provided for CAM and MEM. Effects of consistency errors due to the nonconforming formulations on the convergence of steady and time dependent problems are studied in detail. Incompressible flow solvers that can utilize these nonconforming formulations on both p- and h-type nonconforming grids are developed and validated. Engineering use of the developed solvers are demonstrated by detailed parametric analyses of oscillatory flow forced convection heat transfer in two-dimensional channels.

Cette thèse pose les fondations du modèle « the Second-generation Louvain-la-Neuve Ice-ocean Model » (SLIM) qui est basé sur la méthode des éléments finis et les maillages non-structurés. Ce modèle fait partie d'une seconde génération de modèles numériques de circulation marine ou océanique. Notre travail a principalement porté sur les aspects géométriques liés à l'utilisation des maillages non-structurés. Nous avons implémenté un algorithme de triangulation qui génère automatiquement des maillages anisotropes non-structurés sur le plan et la sphère et nous avons défini des stratégies de raffinement de maillage adaptées aux applications marines. Ces stratégies orchestrent la distribution de la taille et de la forme des éléments du maillage afin d'optimiser la précision et le coût en temps de calcul du nouveau modèle. Nous avons aussi abordé l'interpolation contrainte de champs scalaires et vectoriels d'un premier maillage vers un second. L'utilisation conjointe de ces trois outils combinée avec un estimateur d'erreur a posteriori permettra l'adaptation dynamique de maillages au cours de simulations transitoires. Finalement, nous avons bâti les outils géométriques nécessaires à l'écriture d'une formulation discrète des équations de la dynamique des fluides géophysiques sur la sphère. Basée sur un système de coordonnées curvilignes propre à chaque élément du maillage, cette approche originale ne possède aucune des difficultés mathématiques et numériques liées aux singularités des pôles et auxquelles les modèles de la première génération n'ont pu apporter de solution entièrement satisfaisante.

This thesis presents the author's contribution to the design and implementation of COOLFluiD, an object oriented software platform for the high performance simulation of multi-physics phenomena on unstructured grids. In this context, the final goal has been to provide a reliable tool for handling high speed aerothermodynamic applications. To this end, we introduce a number of design techniques that have been developed in order to provide the framework with flexibility and reusability, allowing developers to easily integrate new functionalities such as arbitrary mesh-based data structures, numerical algorithms (space discretizations, time stepping schemes, linear system solvers, ...),and physical models. Furthermore, we describe the parallel algorithms that we have implemented in order to efficiently read/write generic computational meshes involving millions of degrees of freedom and partition them in a scalable way: benchmarks on HPC clusters with up to 512 processors show their effective suitability for large scale computing. Several systems of partial differential equations, characterizing flows in conditions of thermal and chemical equilibrium (with fixed and variable elemental fractions)and, particularly, nonequilibrium (multi-temperature models) have been integrated in the framework. In order to simulate such flows, we have developed two state-of-the-art flow solvers: 1- a parallel implicit 2D/3D steady and unsteady cell-centered Finite Volume (FV) solver for arbitrary systems of PDE's on hybrid unstructured meshes; 2- a parallel implicit 2D/3D steady vertex-centered Residual Distribution (RD) solver for arbitrary systems of PDE's on meshes with simplex elements (triangles and tetrahedra). The FV~code has been extended to handle all the available physical models, in regimes ranging from incompressible to hypersonic. As far as the RD code is concerned, the strictly conservative variant of the RD method, denominated CRD, has been applied for the first time in literature to solve high speed viscous flows in thermochemical nonequilibrium, yielding some preliminary outstanding results on a challenging double cone flow simulation. All the developments have been validated on real-life testcases of current interest in the aerospace community. A quantitative comparison with experimental measurements and/or literature has been performed whenever possible.

Quantitative descriptions of reaction kinetics formulated at the stochastic mesoscopic level are frequently used to study various aspects of regulation and control in models of cellular control systems. For this type of systems, numerical simulation offers a variety of challenges caused by the high dimensionality of the problem and the multiscale properties often displayed by the biochemical model. In this thesis I have studied several aspects of stochastic simulation of both well-stirred and spatially heterogenous systems. In the well-stirred case, a hybrid method is proposed that reduces the dimension and stiffness of a model. We also demonstrate how both a high performance implementation and a variance reduction technique based on quasi-Monte Carlo can reduce the computational cost to estimate the probability density of the system. In the spatially dependent case, the use of unstructured, tetrahedral meshes to sample realizations of the stochastic process is proposed. Using such meshes, we then extend the reaction-diffusion framework to incorporate active transport of cellular cargo in a seamless manner. Finally, two multilevel methods for spatial stochastic simulation are considered. One of them is a space-time adaptive method combining exact stochastic, approximate stochastic and macroscopic modeling levels to reduce the simualation cost. The other method blends together mesoscale and microscale simulation methods to locally increase modeling resolution. / eSSENCE

Aerothermodynamics is an integral component in the design and implementation of hypersonic transport systems. Accurate estimates of the aerodynamic forces and heat transfer rates are critical in trajectory analysis and for payload weight considerations. The present work seeks to investigate the ability of an unstructured Cartesian grid framework in modeling hypersonic viscous flows. The effectiveness of modeling viscous phenomena in hypersonic flows using the immersed boundary ghost cell methodology of this solver is analyzed. The capacity of this framework to predict the surface physics in a hypersonic non-reacting environment is investigated. High velocity argon gas flows past a 2-D cylinder are simulated for a set of freestream conditions (Reynolds numbers), and impact of the grid cell sizes on the quality of the solution is evaluated. Additionally, the formulation is verified over a series of hypersonic Mach numbers for the flow past a hemisphere, and compared to experimental results and empirical estimates. Next, a test case that involves flow separation and the interaction between a hypersonic shock wave and a boundary layer, and a separation bubble is investigated using various adaptive mesh refinement strategies. The immersed boundary ghost cell approach is tested with two temperature clipping strategies, and their impact on the overall solution accuracy and smoothness of the surface property predictions are compared. Finally, species diffusion terms in the conservation equations, and collision cross-section based transport coefficients are installed, and hypersonic flows in thermochemical nonequilibrium environments are studied, and comparisons of the off-surface flow properties and the surface physics predictions are evaluated. First, a 2-D cylinder in a hypersonic reacting air flow is tested with an adiabatic wall boundary condition. Next, the same geometry is tested to evaluate the viscous chemistry prediction capability of the solver with an isothermal wall boundary condition, and to identify the strengths and weaknesses of the immersed boundary ghost cell methodology in computing convective heating rates in such an environment.