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This dissertation presents the development of numerical models based on lattice Boltzmann (LB) and cellular automaton (CA) methods for solving phase change and microstructural evolution problems. First, a new variation of the LB method is discussed for solving the heat conduction problem with phase change. In contrast to previous explicit algorithms, the latent heat source term is treated implicitly in the energy equation, avoiding iteration steps and improving the formulation stability and efficiency. The results showed that the model can deal with phase change problems more accurately and efficiently than explicit LB models. Furthermore, a new numerical technique is introduced for simulating dendrite growth in three dimensions. The LB method is used to calculate the transport phenomena and the CA is employed to capture the solid/liquid interface. It is assumed that the dendritic growth is driven by the difference between the local actual and local equilibrium composition of the liquid in the interface. The evolution of a threedimensional (3D) dendrite is discussed. In addition, the effect of undercooling and degree of anisotropy on the kinetics of dendrite growth is studied. Moreover, effect of melt convection on dendritic solidification is investigated using 3D simulations. It is shown that convection can change the kinetics of growth by affecting the solute distribution around the dendrite. The growth features of twodimensional (2D) and 3D dendrites are compared. Furthermore, the change in growth kinetics and morphology of Al-Cu dendrites is studied by altering melt undercooling, alloy composition and inlet flow velocity. The local-type nature of LB and CA methods enables efficient scaling of the model in petaflops supercomputers, allowing the simulation of large domains in 3D. The model capabilities with large scale simulations of dendritic solidification are discussed and the parallel performance of the algorithm is assessed. Excellent strong scaling up to thousands of computing cores is obtained across the nodes of a computer cluster, along with near-perfect weak scaling. Considering the advantages offered by the presented model, it can be used as a new tool for simulating 3D dendritic solidification under convection.

Millions of years of evolution have led to a wealth of highly adapted functional surfaces in nature. Among the most fascinating are superhydrophobic surfaces which are highly water-repellent and shed drops very easily owing to their chemical hydrophobicity combined with micropatterning. Superhydrophobic materials have attracted a lot of attention due to their practical applications as ultra-low friction surfaces for ships and pipes, water harvesters, de-humidifiers and cooling systems. At small length scales, where surface tension dominates over gravity, these surfaces show a wealth of phenomena interesting to physicists, such as directional flow, rolling, and drop bouncing. This thesis focuses on two examples of dynamic drop interactions with micropatterned surfaces and studies them by means of a lattice Boltzmann simulation approach. Inspired by recent experiments, we investigate the phenomenon of the self-propelled bouncing of coalescing droplets. On highly hydrophobic patterned surfaces drop coalescence can lead to an out-of-plane jump of the composite drop. We discuss the importance of energy dissipation to the jumping process and identify an anisotropy of the jumping ability with respect to surface features. We show that Gibbs' pinning is the source of this anisotropy and explain how it leads to the inhibition of coalescence-induced jumping. The second example we study is the novel phenomenon of pancake bouncing. Conventionally, a drop falling onto a superhydrophobic surface spreads due to its inertia, retracts due to its surface tension, and bounces off the surface. Here we explain a different pathway to bouncing that has been observed in recent experiments: A drop may spread upon impact, but leave the surface whilst still in an elongated shape. This new behaviour, which occurs transiently for certain impact and surface parameters, is due to reversible liquid imbibition into the superhydrophobic substrate. We develop a theoretical model and test it on data from experiments and simulations. The theoretical model is used to explain pancake bouncing in detail.

Após a excitação de uma amostra semicondutora por um pulso ultracurto, os fotoporadores interagem com a rede excitando modos longitudinais ópticos. Essa interação provoca variações no índice de refração do material, produzindo modulações na resposta óptica do meio (efeito eletro-óptico). Por outro lado, esta dinâmica origina polarizações dependentes do tempo o que gera emissão de radiação terahertz. Experimentos recentes (pump-probe) observaram modulações do campo através de medidas da refletividade resolvidas no tempo. A refletividade e o campo estão relacionados segundo o efeito eletro-óptico. Também se resolve temporalmente o campo irradiado pela amostra, através de antenas que operam na faixa de terahertz. Tanto as medidas eletro-ópticas quanto de emissão terahertz fornecem informações sobre a interação dinâmica do plasma com a rede após a excitação óptica. Nesse trabalho simulamos a interação dinâmica de plasma e fônons em n-GaAs e Telúrio (\"bulk\") após estes serem excitados por um pulso ultracurto. Utilizamos equações hidrodinâmicas para descrever transporte de cargas e uma equação fenomenológica de oscilador harmônico forçado, para descrever oscilações longitudinais ópticas da rede. Complementando nossa descrição temos a equação de Poisson, com a qual calculamos o campo gerado pelo plasma e pela polarização da rede semicondutora. Essas equações constituem um sistema de seis equações diferencias (quatro parciais) acopladas. Para resolvê-las utilizamos o método das diferenças finitas. Do cálculo numérico obtemos a evolução temporal do campo elétrico no interior do material. Com esse campo determinamos as freqüências de oscilação do sistema e calculamos o campo irradiado. Nossos resultados apresentam acordo qualitativo com os experimentos / Above-band-gap optical excitation of semiconductors generates highly non-equilibrium photocarriers which interact with phonons thus exciting vibrational modes in the system. This interaction induces refractive-index changes via the electro-optic effect. Moreover it gives rise to electromagnetic radiation at characteristic frequencies (terahertz). Both effects have been measured by time-resolved ultra fast spectroscopy. Recent pump-probe experiments have found strong modulations of the internal electric field through electro-optic measurements. The emitted electromagnetic radiation has also been detected by a terahertz dipole antenna. Both electro-optic and terahertz emission measurements provide information about the coupled dynamics of photocarriers and phonons. In this work we simulate the dynamics of plasmon-phonon coupled modes in n-GaAs and Tellurium (bulk) following ultrafast laser excitation. The time evolution of the photocarrier densities and currents is described semi classically in terms of the moments of the Boltzmann equation. Phonon effects are accounted for by considering a phenomenological driven-harmonic-oscillator equation, which is coupled to the electron-hole plasma via Poisson\'s equation. These equations constitute a coupled set of differential equations. We use finite differencing to solve these equations. From the numerical results for the evolution of internal fields we can calculate both the characteristic frequencies of system and its terahertz radiation spectrum. Our results are consistent with recent experimental data

Utilizando conceitos de macânica quântica e teoria cinética apresentamos uma rederivação da equação de Boltzmann para a polarização. Mostramos a equivalência entre a equação que derivamos e a equação de Boltzmann encontrada na literatura ( [1], [2], [3] ) além de mostrar que essas derivações correspondem a considerar-se o efeito, sobre a polarização dos fótons da radiação cósmica de fundo, de dois espalhamentos Thompson com elétrons durante recombinação. Conduzimo-nos, ainda, a descrever a polarização completamente no espaço real, como iniciado em [4] em um caso especial. Mostramos a possibilidade dessa conversão, recobramos a geometria que está associada ao estudo do problema no espaço real e verificamos satisfeitas as condições de causalidade. / Applying concepts of quantum mechanics and kinetic theory we show a re-derivation of Boltzmann equation for the Cosmic Microwave Background (CMB) polarization. We show the equivalence between our derivation and those already known ( [1], [2], [3] ) and also that these derivations correspond to take into account the effect, on the photon polarization, of two Thompson scattering on electrons while decoupling from matter. We adress ourselves, then, to give a complete formalism for the CMB polarization problem in real space, as started in [4] in a special case. Besides the possibility of complete treatment of the problem in real space, we recover the geometry that describes it and that tha causal relations are satisfied.

Les méthodes de Boltzmann sur réseaux (LBM) ont été appliquées avec beaucoup de succès aux écoulements hydrodynamiques en milieux poreux. Cependant, la limitation de ces méthodes aux écoulements hydrodynamiques et isothermes, les rendent insuffisantes pour simuler des écoulements de gaz dans des milieux micro-poreux. Dans ce cas, il est en effet fréquent que le libre parcours moyen des molécules du gaz, soit du même ordre de grandeur que la taille des pores dans lesquels il s’écoule. De tels écoulements ne seront alors plus en régime hydrodynamique, mais dans des régimes qualifiés de glissement et de transitionnel ; régimes pour lesquels les LBM standards ne sont plus valides. D’autre part, le caractère isotherme des LBM les rendent inutilisables, par exemple dans le cas où le gaz subit une détente à travers le milieu. Il est nécessaire, pour décrire de tels écoulements et phénomènes, de se placer au niveau cinétique. La démarche proposée repose sur la décomposition de la fonction de distribution sur la base des polynômes d’Hermite et l’emploi de la quadrature de Gauss-Hermite associée à cette projection. L’aspect systématique de ce développement amène naturellement à considérer divers ordres d’approximation de l’équation de Boltzmann-BGK sous diverses quadratures. Il résulte alors de ces différentes approximations toute une famille de discrétisations de l’équation de Boltzmann-BGK, dont les LBM classiques ne sont qu’un membre. La détermination de l’approximation la plus adaptée est réalisée par analyse systématique des résultats obtenus aux différents ordres d’approximation. Ces méthodes sont testées avec succès dans des cas modèles. / The lattice Boltzmann method (LBM) have been applied very successfully to hydrodynamic flows in porous media. However, the limitation of these methods to isothermal and hydrodynamic flows, make them inadequate to simulate gas flows in micro-porous media. Indeed, in these conditions, the mean free path of the molecules could be of the same magnitude order as the pore size in which gas flows. Such flows will not be in hydrodynamic regime, but in regimes qualified of, slip or transitional ; for which the LBM are no longer valid. On the other hand, the isothermal character of LBM make them unusable, for example, in the case where the gas undergoes expansion through the media. It is then necessary, to take the kinetic point of view to describe such flows and phenomena. The proposed approach is based on the decomposition of the distribution function on the Hermite polynomials basis and the use of Gauss-Hermite quadrature associated with this projection. The systematic nature of this development naturally leads to consider different order of approximation of the Boltzmann-BGK equation in various quadratures. It then follows from these various approximations, a family of discretizations of the Boltzmann-BGK equation, whose classical LBM are a member. Determining the most suitable approximation is achieved by systematic analysis of the results obtained with different approximation orders. These methods are successfully tested in model cases.

Cette thèse a pour but de définir et de développer des solutions informatiques de manière à permettre la mise en place de simulations physiques sur des domaines de simulation très grands tels qu'un site industriel comme le terminal méthanier de Dunkerque. Le modèle d'écoulement mis en place est basé sur la méthode de Boltzmann sur réseau et permet de gérer de nombreux cas de simulation. Différentes architectures de calculs sont étudiées dans ce travail de thèse. L'utilisation du processeur central ainsi que de processeurs graphiques pour la parallélisation des calculs est abordée. Des solutions sont mises en place de manière à obtenir une parallélisation efficace du modèle de calcul sur plusieurs GPUS pouvant calculer en parallèle. Une approche de maillage progressif du maillage de simulation est également abordée pour gérer dynamiquement la quantité de mémoire nécessaire pour simuler en fonction des besoins de la simulation et de sa progression. Son intégration sur une architecture de calcul composée de plusieurs processeurs graphiques est également mise en avant. Finalement, une solution de type "Out-of-core" a été mise en place pour traiter des cas où la mémoire liée aux processeurs graphiques est insuffisante pour simuler. En effet, les processeurs graphiques disposent généralement d'une quantité de mémoire nettement inférieure à celle de la RAM du processeur central. La mise en place d'un système d'échange efficace entre les processeurs graphiques et la RAM est donc essentielle. / This thesis has for goal to define and develop solutions in order to achieve physical simulations on large simulation domains such as industrial sites (Dunkerque LNG Terminal). The simulation model is based on the lattice Boltzmann method (LBM) and allows to treat several simulation cases. The use of several computing architectures are studied in this work. The use of a multicore central processing unit (CPU) and also several graphics processing units (GPUS) is considered. An efficient parllelization of the simulation model is obtained by the use of several GPUS able to calculate in parallel. A progressive mesh algorithm is also defined in order to automatically mesh the simulation domain according to fluids propagation. Its integration on a multi-GPU architecture is studied. Finally, an "out-of-core" method is introduced in order to handle cases that require more memory than all GPUS have. Indeed, GPU memory is generally significantly inferior to the CPU memory. The definition of an exchange system between GPUS and the CPU is therefore essential.

L'objectif de cette thèse est de développer et d'analyser des techniques numériques basées sur la méthode e Boltzmann sur réseau (LBM) pour résoudre des systèmes non linéaires de type advection-réaction-diffusion provenant de la physique et de la biologie. Avec la LBM, des problèmes portant sur des quantités moyennées densité, potentiel, vitesse, etc) sont exprimés à l'échelle particulaire. Nous approchons la solution de l'équation e Boltzmann relative au comportement d'un champs de particules puis nous recomposons les quantités moyennées solutions des équations traitées. Dans un premier temps, nous développons un cadre général approprié permettant de traiter plusieurs types de systèmes non linéaires (paraboliques, elliptiques, ou couplées ' variables réelles ou complexes), avec des applications à des modèles tels que Burger-Fisher, écoulement de fluides en milieu poreux, Helmoltz, Patlar-Keller-Segel, ou encore Schrodinger. Pour chaque problème, nous analysons le comportement asymptotique de la méthode, quand le nombre de Knudsen tend vers zéro (par le développement de Chapman-Enskog) et nous effectuons l'analyse numérique de la convergence et de la stabilité de la méthode. Dans un deuxième temps, nous nous intéressons à un problème réaliste d'électrophysiologie cardio-vasculaire. Nous adaptons la méthode LBM développée pour approcher les solutions d'un système de type bidomaine permettant de simuler le comportement de potentiels électriques et les interactions ioniques ans la région du myocarde. L'étude et la modélisation d'un tel type de problème est un enjeu sanitaire majeur ans le traitement des pathologies liées par exemple à l'arythmie cardiaque. Notre but étant d'obtenir des comportements réalistes, nous introduisons au sein de ce système bidomaine des opérateurs de retard afin de tenir compte des temps de retard dans les transmissions de signaux. Une fois l'existence et l'unicité de la solution démontrées, nous proposons une série de simulations avec des paramètres physiques et biologiques réalistes afin de valider la méthode proposée. / In this thesis, we develop and analyze numerical techniques based on the lattice Boltzmann method LBM) for solving systems of nonlinear advection-diffusion-reaction equations from physics and biology. Wi BM, problems relating to averaged quantities (density, potential, velocities, etc.) are expressed at the particle scale. We approach the solution of Boltzmann equation relating to the behavior of a particle field and then we recompose the averaged quantities solutions of treated systems. In the first part, we develop an appropriate general framework to deal with several types of non-linear systems (parabolic, elliptic, or coupled, with real or complex variables), with applications to models such as Burger-Fisher, fluid flow in a porous medium, Helmoltz, Patlar-Keller-Segel, or Schrodinger. For each problem, we analyze the asymptotic behavior of the method, when the number of Knudsen tends to zero (by the development of Chapman-Enskog) and we perform the numerical analysis of convergence and stability of the method. In the second part, we have taken an interest in a realistic problem of cardio-vascular electrophysiology. We adapt the developed LBM method to approach e solutions of a bidomain type system for simulating the behavior of electrical potentials and ionic interactions in myocardial region. The study and modeling of this type of problem is a major health issue in the treatment of pathologies related, for example, to cardiac arrhythmia. Since our goal is to obtain realistic behaviors, we introduce time-delay operators into this coupled system in order to take into account delay in signal transmissions. Once the existence and uniqueness of solution have been demonstrated, we propose a series of simulations with realistic physical and biological parameters to validate the proposed method.

This thesis deals with the lattice-Boltzmann method (LBM) in combination with other methods to solve thermal flow problems. The three primary, current approaches for thermal lattice-Boltzmann method (TLBM) will be introduced. The three approaches are the multispeed approach by McNamara and Alder , the passive scalar approach by Shan, and the thermal distribution model proposed by He et al. Shi et al. simplified the thermal distribution model for incompressible thermal flows. The model proposed by Shi et al. was simulated and compared to a hybrid LBM and energy equation model proposed by Khiabani et al. The thermal lattice-Boltzmann method will be compared to the temperature fields generated by the energy equation of the hybrid method. To determine which method is better suited from computer simulations the two will be compared for computational demands, and the speed of both convergence and computation.

Particle suspensions are common both in nature and in various technological applications. The complex nature of hydrodynamic interactions between particles and the solvent makes such analysis difficult that often requires numerical modeling to understand the behavior of particle suspensions. In this dissertation, we employ a hybrid computational model that integrates a lattice spring model for solid mechanics and a lattice Boltzmann model for fluid dynamics. We use this model to study several practical problems in which the dynamics of spherical and spheroidal particles and deformable capsules in dilute suspensions plays an important role. The results of our studies yield new information regarding the dynamics of solid particle in pressure-driven channel flows and disclose the nonlinear effects associated with fluid inertia leading to particle cross-stream migration. This information not only give us a fundamental insight into the dynamics of dilute suspensions, but also yield engineering guidelines for designing high throughput microfluidic devices for sorting and separation of synthetic particles and biological cells. We first demonstrate that spherical particles can be size-separated in ridged microchannels. Specifically, particles with different sizes follow distinct trajectories as a result of the nonlinear inertial effects and secondary flows created by diagonal ridges in the channel. Then, separation of biological cells by their differential stiffness is studied and compared with experimental results. Cells with different stiffness squeeze through narrow gaps between solid diagonal ridges and channel wall, and migrate across the microchannel with different rates depending on their stiffness. This deformability-based microfluidic platform may be valuable for separating diseased cells from healthy cells, as a variety of cell pathologies manifest through the change in mechanical cell stiffness. Finally, the dynamics of spheroid particles in simple shear and Poiseuille flows are studied. Stable rotational motion, cross-stream migration, and equilibrium trajectories of non-spherical particles in flow are investigated. Effects of particle and fluid inertia on dynamics of particles are disclosed. The dependence of equilibrium trajectory on particle shape reveals a potential application for shape based particle separation.