The thermal conductivity and electrical resistivity of Zr, ZrC, and ZrN were calculated using first-principles density functional theory (DFT) and the Boltzmann transport equation. The electron-phonon scattering was modeled via the self-energy relaxation time approximation (SERTA), and the phonon-phonon scattering via the analogous single-mode relaxation time approximation (SMRTA). The results obtained from Abinit's electron-phonon coupling code EPH is in good agreement with experimental reference data for Zr and ZrN. Notably, the calculated electrical resistivity of ZrC was found to be significantly lower than the available reference data, likely due to deviations from a perfect Zr/C stoichiometric ratio in the experimental samples. Additionally, it was observed that the calculated lattice thermal conductivity was overestimated at low temperatures, possibly attributed to the neglect of electron-phonon scattering that otherwise appears in metallic systems. / Värmeledningsförmågan och den elektriska resistiviteten för Zr, ZrC och ZrN beräknades med hjälp av täthetsfunktionalteori (DFT) och Boltzmanns transportekvation. Elektron-fononspridningen modellerades via 'self-energy relaxation time approximation' (SERTA), och fonon-fononspridningen via den motsvarande 'single-mode relaxation time approximation' (SMRTA). Resultaten från Abinits elektron-fononkopplingskod EPH stämmer väl överens med experimentella referensdata för Zr och ZrN. Den beräknade elektriska resistiviteten för ZrC visade sig emellertid vara betydligt lägre än all tillgänglig referensdata, troligtvis på grund av avvikelser från ett perfekt Zr/C-stökiometriskt förhållande i de experimentella proverna. Dessutom observerades att det beräknade fononbidraget till värmeledningsförmågan överskattades vid låga temperaturer, vilket möjligen beror på försummelsen av elektron-fononspridning som annars framträder i metalliska system.

<p>To improve the prediction of two-phase local structure and heat transfer in subcooled boiling flow, the wall nucleation phenomenon was studied to accurately model the wall source term in the interfacial area transport equation (IATE) for the use with the two-fluid model. The existing experimental datasets and modeling works of departure diameter, departure frequency and active nucleation site density were comprehensively reviewed. Since these parameters are coupled in the bubble ebullition cycles, simultaneous measurements of departure diameter, departure frequency and active nucleation site density were performed in a vertical annular test section. The ranges of the existing experimental database were extended to high pressure and high heat flux conditions. The stochastic characteristics of the departure diameter and departure frequency measured from a single nucleation site and over multiple nucleation sites were investigated. Significant variations between different nucleation sites were observed. A parametric study of departure diameter, departure frequency and nucleation site density were conducted at varying system pressure, heat flux, flow rate and subcooling conditions. The existing models of these parameters were evaluated with the experimental dataset of the existing and the present works. Significant discrepancies were observed between model predictions and experimental data, which indicates that the mechanism of nucleate boiling is not fully understood. The heat flux partitioning model was also evaluated. The results show that the heat flux at high pressure or low flow rate conditions was significantly underestimated. This may suggest that major heat transfer mechanisms are missing in the heat flux partitioning model.</p>

This study focusses on modelling important aspects of the evolution of pulsar wind nebulae using two different approaches. The first uses a hydrodynamic model to simulate the morphological evolution of a spherically-symmetric composite supernova remnant that is expanding into a homogeneous interstellar medium. In order to extend this model, a magnetic field is included in a kinematic fashion, implying that the reaction of the fluid on the magnetic field is taken into account, while neglecting any counter-reaction of the field on the fluid. This approach is valid provided that the ratio of electromagnetic to particle energy in the nebula is small, or equivalently, for a large plasma β environment. This model therefore allows one to not only calculate the evolution of the convection velocity but also, for example, the evolution of the average magnetic field. The second part of this study focusses on calculating the evolution of the energy spectra of the particles in the nebula using a number of particle evolution models. The first of these is a spatially independent temporal evolution model, similar to the models that can be found in the literature. While spatially independent models are useful, a large part of this study is devoted to developing spatially dependent models based on the Fokker-Planck transport equation. Two such models are developed, the first being a spherically-symmetric model that includes the processes of convection, diffusion, adiabatic losses, as well as the non-thermal energy loss processes of synchrotron radiation and inverse Compton scattering. As the magnetic field geometry can lead to the additional transport process of drift, the previous model is extended to an axisymmetric geometry, thereby allowing one to also include this process. / PhD (Space Physics), North-West University, Potchefstroom Campus, 2014

Le contexte de cette thèse est celui des communications optiques sans fil pour des applications en environnements indoor. Pour discuter des performances d'une liaison optique sans fil, il est nécessaire d'établir une étude caractéristique du comportement du canal de propagation. Cette étude passe par l'étape de la mesure ou de l'estimation par la simulation de la réponse impulsionnelle. Après avoir décrit la composition d'une liaison et passé en revue les méthodes de simulation existantes, nous présentons nos algorithmes de simulation dans des environnements réalistes, en nous intéressant à leurs performances en termes de précision et de temps de calcul. Ces méthodes sont basées sur la résolution des équations de transport de la lumière par du lancer de rayons associées aux méthodes d'intégration stochastique de Monte Carlo. La version classique de ces méthodes est à la base de trois algorithmes de simulations proposés. En utilisant une optimisation par des chaînes de Markov, nous présentons ensuite deux autres algorithmes. Un bilan des performances de ces algorithmes est établi dans des scénarios mono et multi-antennes. Finalement, nous appliquons nos algorithmes pour caractériser l'impact de l'environnement de simulation sur les performances d'une liaison de communication par lumière visible, à savoir les modèles d'émetteurs, les matériaux des surfaces, l'obstruction du corps de l'utilisateur et sa mobilité, et la géométrie de la scène de simulation. / The context of this PhD thesis falls within the scope of optical wireless communications for applications in indoor environments. To discuss the performance of an optical wireless link, it is necessary to establish a characteristic study of the behavior of the optical wave propagation channel. This study can be realized by measurement or by the simulation of the channel impulse response. After describing the composition of an optical wireless link and reviewing existing simulation methods, we present our new simulation algorithms channel in realistic environments by focusing on their performances in terms of accuracy and their complexity in terms of computation time. These methods are based on solving the light transport equations by ray-tracing techniques associated with stochastic Monte Carlo integration methods. The classical version of these methods is the basis of three proposed simulation algorithms. By applying an optimization using Markov Chain, we present two new algorithms. A performance assessment of our simulation algorithms is established in mono and multi-antenna scenarios of our simulation algorithms. Finally, we present the application of these algorithms for characterizing the impact of the simulation environment on the performances of a visible light communication link. We particularly focus on the transmitter models, surface coating materials, obstruction of the user's body and its mobility, and the geometry of the simulation scene.

Cette thèse est consacrée à l’étude de la dynamique et du transport des phonons via la résolution de l’équation de transport de Boltzmann (ETB) pour les Phonons. Un ‘solveur’ Monte Carlo dédié à la résolution de l’ETB des phonons dans l’espace réciproque, prenant en compte tous les processus d’interactions Normaux et Umklapp à trois-phonons, est proposé. Une prise en compte rigoureuse des lois de conservation de l’énergie et de la quantité de mouvement est entreprise. Des relations de dispersion réalistes, intégrant tous les modes de polarisations, sont considérées. Le calcul des taux d’interactions à trois-phonons de tous les processus Normaux et Umklapp est effectué en utilisant l’approche théorique due à Ridley qui ne nécessite qu’un unique paramètre semi-ajustable pour chaque mode de polarisation, nommément : le coefficient de couplage anharmonique représenté par les constantes de Grüneisen. Les taux d’interactions ainsi calculés ne servent pas uniquement à la résolution de l’ETB des phonons, mais ont permis aussi une analyse complète des canaux de relaxation des phonons longitudinaux optiques de centre de zone. Cette analyse a montré que le canal de Vallée-Bogani est négligeable dans le GaAs, et que vraisemblablement les temps de vie des phonons LO de centre de zone dans l’InAs et le GaSb rapportés dans la littérature sont fortement sous-estimés. Pour la première fois à notre connaissance, un couplage de deux solveurs Monte Carlo indépendants l’un dédié aux porteurs de charges (Thèse E. Tea) et l’autre dédié aux phonons, est effectué. Cela permet d’étudier l’effet des phonons chauds sur le transport des porteurs de charges. Cette étude a montré que l’approximation de temps de relaxation surestime souvent l’effet bottleneck des phonons. Le ‘solveur’ Monte Carlo est étendu pour résoudre l’ETB des phonons dans l’espace réel (en plus de l’espace réciproque), cela a permet d’étudier le transport des phonons et ainsi de la chaleur. La théorie généralisée de Ridley est toujours utilisée avec des particules de simulations qui interagissent les unes avec les autres directement. Les règles de conservation de l’énergie et de la quantité de mouvement sont rigoureusement respectées. L’effet des processus Umklapp sur la quantité de mouvement totale des phonons est fidèlement traduit; tout comme l’effet des interactions sur les directions des phonons, grâce à une procédure prenant en compte les directions vectorielles respectives lors d’une interaction, au lieu, de la distribution aléatoire usuellement utilisée. Les résultats préliminaires montrent la limite de l’équation analytique de conduction de la chaleur. / This work is dedicated to the study of phonon transport and dynamics via the solution of Boltzmann Transport Equation (BTE) for phonons. The Monte Carlo stochastic method is used to solve the phonon BTE. A solution scheme taking into account all the different individual types of Normal and Umklapp processes which respect energy and momentum conservation rules is presented. The use of the common relaxation time approximation is thus avoided. A generalized Ridley theoretical scheme is used instead to calculate three-phonon scattering rates, with the Grüneisen constant as the only adjustable parameter. A method for deriving adequate adjustable anharmonic coupling coefficients is presented. Polarization branches with real nonlinear dispersion relations for transverse or longitudinal optical and acoustic phonons are considered. Zone-center longitudinal optical (LO) phonon lifetimes are extracted from the MC simulations for GaAs, InP, InAs, and GaSb. Decay channels contributions to zone-center LO phonon lifetimes are investigated using the calculated scattering rates. Vallée-Bogani’s channel is found to have a negligible contribution in all studied materials, notably GaAs. A comparison of phonons behavior between the different materials indicates that the previously reported LO phonon lifetimes in InAs and GaSb were quite underestimated in the literature. For the first time, to our knowledge, a coupling of two independent Monte Carlo solvers, one for charge carriers [PhD manuscript, E. TEA], and one for phonons, is undertaken. Hot phonon effect on charge carrier dynamics is studied. It is shown that the relaxation time approximation overestimates the phonon bottleneck effect. The phonon MC solver is extended to solve the phonon’s BTE in real space simultaneously with the reciprocal space, to study phonon and heat transport. Ridley’s generalized theoretical scheme is utilized again with simulation particles interacting directly together. Energy and momentum conservation laws are rigorously implemented. Umklapp processes effect on the total phonon momentum is thoroughly reproduced, as for the anharmonic interactions effect on resulting phonon directions. This is thanks to a procedure taking in consideration the respective vector directions during an interaction, instead of the randomization procedure usually used in literature. Our preliminary results show the limit of the analytic macroscopic heat conduction equation.

Ce travail de thèse est consacré à la mise en œuvre d’une méthode de décomposition de domaine appliquée à l’équation du transport. L’objectif de ce travail est l’accès à des solutions déterministes haute-fidélité permettant de correctement traiter les hétérogénéités des réacteurs nucléaires, pour des problèmes dont la taille varie d’un motif d’assemblage en 3 dimensions jusqu’à celle d’un grand cœur complet en 3D. L’algorithme novateur développé au cours de la thèse vise à optimiser l’utilisation du parallélisme et celle de la mémoire. La démarche adoptée a aussi pour but la diminution de l’influence de l’implémentation parallèle sur les performances. Ces objectifs répondent aux besoins du projet APOLLO3, développé au CEA et soutenu par EDF et AREVA, qui se doit d’être un code portable (pas d’optimisation sur une architecture particulière) permettant de réaliser des modélisations haute-fidélité (best estimate) avec des ressources allant des machines de bureau aux calculateurs disponibles dans les laboratoires d’études. L’algorithme que nous proposons est un algorithme de Jacobi Parallèle par Bloc Multigroupe. Chaque sous domaine est un problème multigroupe à sources fixes ayant des sources volumiques (fission) et surfaciques (données par les flux d’interface entre les sous domaines). Le problème multigroupe est résolu dans chaque sous domaine et une seule communication des flux d’interface est requise par itération de puissance. Le rayon spectral de l’algorithme de résolution est rendu comparable à celui de l’algorithme de résolution classique grâce à une méthode d’accélération non linéaire par la diffusion bien connue nommée Coarse Mesh Finite Difference. De cette manière une scalabilité idéale est atteignable lors de la parallélisation. L’organisation de la mémoire, tirant parti du parallélisme à mémoire partagée, permet d’optimiser les ressources en évitant les copies de données redondantes entre les sous domaines. Les architectures de calcul à mémoire distribuée sont rendues accessibles par un parallélisme hybride qui combine le parallélisme à mémoire partagée et à mémoire distribuée. Pour des problèmes de grande taille, ces architectures permettent d’accéder à un plus grand nombre de processeurs et à la quantité de mémoire nécessaire aux modélisations haute-fidélité. Ainsi, nous avons réalisé plusieurs exercices de modélisation afin de démontrer le potentiel de la réalisation : calcul de cœur et de motifs d’assemblages en 2D et 3D prenant en compte les contraintes de discrétisation spatiales et énergétiques attendues. / This thesis is devoted to the implementation of a domain decomposition method applied to the neutron transport equation. The objective of this work is to access high-fidelity deterministic solutions to properly handle heterogeneities located in nuclear reactor cores, for problems’ size ranging from colorsets of assemblies to large reactor cores configurations in 2D and 3D. The innovative algorithm developed during the thesis intends to optimize the use of parallelism and memory. The approach also aims to minimize the influence of the parallel implementation on the performances. These goals match the needs of APOLLO3 project, developed at CEA and supported by EDF and AREVA, which must be a portable code (no optimization on a specific architecture) in order to achieve best estimate modeling with resources ranging from personal computer to compute cluster available for engineers analyses. The proposed algorithm is a Parallel Multigroup-Block Jacobi one. Each subdomain is considered as a multi-group fixed-source problem with volume-sources (fission) and surface-sources (interface flux between the subdomains). The multi-group problem is solved in each subdomain and a single communication of the interface flux is required at each power iteration. The spectral radius of the resolution algorithm is made similar to the one of a classical resolution algorithm with a nonlinear diffusion acceleration method: the well-known Coarse Mesh Finite Difference. In this way an ideal scalability is achievable when the calculation is parallelized. The memory organization, taking advantage of shared memory parallelism, optimizes the resources by avoiding redundant copies of the data shared between the subdomains. Distributed memory architectures are made available by a hybrid parallel method that combines both paradigms of shared memory parallelism and distributed memory parallelism. For large problems, these architectures provide a greater number of processors and the amount of memory required for high-fidelity modeling. Thus, we have completed several modeling exercises to demonstrate the potential of the method: 2D full core calculation of a large pressurized water reactor and 3D colorsets of assemblies taking into account the constraints of space and energy discretization expected for high-fidelity modeling.

This study focusses on modelling important aspects of the evolution of pulsar wind nebulae using two different approaches. The first uses a hydrodynamic model to simulate the morphological evolution of a spherically-symmetric composite supernova remnant that is expanding into a homogeneous interstellar medium. In order to extend this model, a magnetic field is included in a kinematic fashion, implying that the reaction of the fluid on the magnetic field is taken into account, while neglecting any counter-reaction of the field on the fluid. This approach is valid provided that the ratio of electromagnetic to particle energy in the nebula is small, or equivalently, for a large plasma β environment. This model therefore allows one to not only calculate the evolution of the convection velocity but also, for example, the evolution of the average magnetic field. The second part of this study focusses on calculating the evolution of the energy spectra of the particles in the nebula using a number of particle evolution models. The first of these is a spatially independent temporal evolution model, similar to the models that can be found in the literature. While spatially independent models are useful, a large part of this study is devoted to developing spatially dependent models based on the Fokker-Planck transport equation. Two such models are developed, the first being a spherically-symmetric model that includes the processes of convection, diffusion, adiabatic losses, as well as the non-thermal energy loss processes of synchrotron radiation and inverse Compton scattering. As the magnetic field geometry can lead to the additional transport process of drift, the previous model is extended to an axisymmetric geometry, thereby allowing one to also include this process. / PhD (Space Physics), North-West University, Potchefstroom Campus, 2014

Técnicas de injeção de traçadores são bastante utilizadas nos estudos de escoamentos em meios porosos heterogêneos, principalmente em problemas relacionados à simulação numérica de escoamentos miscíveis em reservatórios de petróleo e à dispersão de contaminantes em aqüíferos. Neste trabalho apresentamos novos algoritmos para a aproximação numérica do problema de injeção de traçadores. Apresentaremos desenvolvimentos recentes do método Forward Integral-Tube Tracking (FIT) que foi originalmente apresentado em Aquino et al. (2007a). O FIT é um método lagrangeano localmente conservativo utilizado na resolução de problemas de transporte linear. Este método não faz o uso de soluções de problemas de Riemann e baseia-se na construção dos tubos integrais introduzidas em Douglas Jr. et al. (2000b). Além disso, ele possui excelente eficiência computacional e é virtualmente livre de difusão numérica. Resultados numéricos são apresentados com o objetivo de comparar a precisão das soluções fornecidas por novas implementações do método FIT na resolução do problema do traçador em reservatórios de petróleo. / The injection of tracers are used in the investigation of flows in heterogeneous porous media, in studies related to the simulation of miscible dispacements in petroleum reservoirs and the dispersion of contaminants in aquifers. In this work we present new algorithms for the numerical approximation of tracer injection problems. We discuss recent developments of the Forward Integral-Tube Tracking (FIT) scheme which was introduced in Aquino et al. (2007a). The FIT is a locally conservative lagrangian scheme for the approximation of the linear transport problems. This scheme does not use analytic solutions of Riemann problems and is based on the construction of the integral tubes introduced in Douglas Jr. et al. (2000b). The FIT scheme is computationally very eficient and is virtually free of numerical diffusion. Numerical results are presented to compare the accuracy of the solutions provided by new implementation of the FIT scheme for the injection of tracers in petroleum reservoirs.

Técnicas de injeção de traçadores são bastante utilizadas nos estudos de escoamentos em meios porosos heterogêneos, principalmente em problemas relacionados à simulação numérica de escoamentos miscíveis em reservatórios de petróleo e à dispersão de contaminantes em aqüíferos. Neste trabalho apresentamos novos algoritmos para a aproximação numérica do problema de injeção de traçadores. Apresentaremos desenvolvimentos recentes do método Forward Integral-Tube Tracking (FIT) que foi originalmente apresentado em Aquino et al. (2007a). O FIT é um método lagrangeano localmente conservativo utilizado na resolução de problemas de transporte linear. Este método não faz o uso de soluções de problemas de Riemann e baseia-se na construção dos tubos integrais introduzidas em Douglas Jr. et al. (2000b). Além disso, ele possui excelente eficiência computacional e é virtualmente livre de difusão numérica. Resultados numéricos são apresentados com o objetivo de comparar a precisão das soluções fornecidas por novas implementações do método FIT na resolução do problema do traçador em reservatórios de petróleo. / The injection of tracers are used in the investigation of flows in heterogeneous porous media, in studies related to the simulation of miscible dispacements in petroleum reservoirs and the dispersion of contaminants in aquifers. In this work we present new algorithms for the numerical approximation of tracer injection problems. We discuss recent developments of the Forward Integral-Tube Tracking (FIT) scheme which was introduced in Aquino et al. (2007a). The FIT is a locally conservative lagrangian scheme for the approximation of the linear transport problems. This scheme does not use analytic solutions of Riemann problems and is based on the construction of the integral tubes introduced in Douglas Jr. et al. (2000b). The FIT scheme is computationally very eficient and is virtually free of numerical diffusion. Numerical results are presented to compare the accuracy of the solutions provided by new implementation of the FIT scheme for the injection of tracers in petroleum reservoirs.

This work develops a discontinuous Galerkin finite element discretization of non- linear hyperbolic conservation equations with efficient and robust high order stabilization built on an entropy-based artificial viscosity approximation. The solutions of equations are represented by elementwise polynomials of an arbitrary degree p > 0 which are continuous within each element but discontinuous on the boundaries. The discretization of equations in time is done by means of high order explicit Runge-Kutta methods identified with respective Butcher tableaux. To stabilize a numerical solution in the vicinity of shock waves and simultaneously preserve the smooth parts from smearing, we add some reasonable amount of artificial viscosity in accordance with the physical principle of entropy production in the interior of shock waves. The viscosity coefficient is proportional to the local size of the residual of an entropy equation and is bounded from above by the first-order artificial viscosity defined by a local wave speed. Since the residual of an entropy equation is supposed to be vanishingly small in smooth regions (of the order of the Local Truncation Error) and arbitrarily large in shocks, the entropy viscosity is almost zero everywhere except the shocks, where it reaches the first-order upper bound. One- and two-dimensional benchmark test cases are presented for nonlinear hyperbolic scalar conservation laws and the system of compressible Euler equations. These tests demonstrate the satisfactory stability properties of the method and optimal convergence rates as well. All numerical solutions to the test problems agree well with the reference solutions found in the literature. We conclude that the new method developed in the present work is a valuable alternative to currently existing techniques of viscous stabilization.