Systems that exhibit the extraordinary magnetoresistance (EMR) effect and other more disordered semiconductor-metal hybrid structures have been investigated numerically with the use of the finite element method (FEM). Initially, modelling focused on circular geometry EMR devices where a single metallic droplet is embedded concentrically into a larger semiconducting disk. The dependence of the magnetoresistance of such systems on the transverse magnetic field (0 5T) and filling factor (1/16 15/16) are reported and generally show a very good agreement with existing experimental data. The influence of the geometry of the conducting region of these EMR systems was then investigated. The EMR effect was found to be highly sensitive to the shape of the conducting region with a multi-branched geometry producing a four order of magnitude enhancement of the magnetoresistance over a circular geometry device of the same filling factor. Conformal mapping has previously been shown to transform a circular EMR device into an equivalent linear geometry. Such a linear EMR device has been modelled with the EMR mechanism clearly observed. The magnetoresistive response of a circular EMR device upon changes to: the mobility of the semiconducting region; the ratio of metal to semiconductor conductivity; and the introduction of a finite resistance at the semiconductor-metal interface, have also been investigated. In order for a large EMR effect to be observed the system requires: the semiconductor mobility to be large; the conductivity of the metal to be greater than two orders of magnitude larger than that of the semiconductor; and a very low interface resistance. This modelling procedure has been extended to include inhomogeneous semiconductor-metal hybrids with a more complex and disordered structure. Two models are presented, both based upon the random distribution of a small proportion of metal inside a semiconducting material. The resultant magnetoresistance in each case is found to have a quasi-linear dependence on magnetic field, similar to that observed in the silver chalcogenides.

No description available.

[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.

Des analyses de sensibilité et des estimations de paramètres sont étudiées sur deux études de cas de transfert de masse en milieu poreux. La première partie est consacrée à la sensibilité des écoulements souterrains dans une modélisation des échanges drain-aquifère pour mettre en évidence les différences entre les deux méthodes de discrétisation mises en œuvre. La seconde partie est dédiée à la modélisation de l’écoulement en milieu poreux variablement saturé dans une zone humide artificielle, au calage des paramètres du modèle de van Genuchten-Mualem et à l’évaluation de son efficacité à reproduire des données piézométriques collectées sur le site de l’Ostwaldergraben. La variabilité temporelle des paramètres hydrodynamiques, incluant l’effet d’hystérésis, montre que ceux de la couche active du filtre changent au cours du temps. Ces deux études sont conduites à l’aide de la différenciation automatique. / Sensitivity analyses and parameter estimation are applied to mass transfer in porous media for two remediation facilities. The first part is devoted to the sensitivity analysis of groundwater flows in a modeling of drain-aquifer exchanges to highlight the differences between the two implemented methods of discretization. The second part is dedicated to the modeling of the flow in a variably saturated porous medium in a stormwater constructed wetland, to the calibration of van Genuchten-Mualem parameters and to the evaluation of its efficiency in the reproduction of piezometric data collected on the Ostwaldergraben site. The temporal variability of the hydrodynamic parameters, including the hysteresis effect, shows that the characteristics of the filter layer alters along time. Both studies are carried using automatic differentiation.