Submitted by Maria Cristina (library@lncc.br) on 2017-03-15T12:16:53Z No. of bitstreams: 1 thesis-sicilia.pdf: 22807419 bytes, checksum: 2e869968cd7288e2f82a07fe6ec9911f (MD5) / Approved for entry into archive by Maria Cristina (library@lncc.br) on 2017-03-15T12:17:06Z (GMT) No. of bitstreams: 1 thesis-sicilia.pdf: 22807419 bytes, checksum: 2e869968cd7288e2f82a07fe6ec9911f (MD5) / Made available in DSpace on 2017-03-15T12:17:19Z (GMT). No. of bitstreams: 1 thesis-sicilia.pdf: 22807419 bytes, checksum: 2e869968cd7288e2f82a07fe6ec9911f (MD5) Previous issue date: 2017-11-07 / Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) / This work presents a methodology involving two-dimensional fluids initialization through sketching techniques (free draw on tablets, for example) along with diffusion-reaction equations and fluid simulation using Lattice Boltzmann Method (LBM). In the initial stage, the framework converts the drawings made by the users into streamlines. From these lines it is generated a partial velocity field, which is widespread throughout the fluid domain through diffusion-reaction techniques. The velocity field obtained at the end of the process is used to initialize the fluid simulation via the LBM method. We tested two diffusion-reaction techniques, one based on differential equations (Gradient Vector Flow) and another in LBM models. We discussed aspects of vector fields topology and fluid dynamics involved in the sketching conversion into streamlines, as well as the preservation of singularities by the diffusion-reaction methods analyzed. The aim of our application is in the areas of visual effects and computer graphics. In this sense, we presented visual results involving the theoretical concepts which demonstrate the potential of the methodology presented for computational fluid animation . / Neste trabalho apresentamos uma metodologia envolvendo inicialização de fluidos bidimensionais usando técnicas de sketching (desenho livre em tablets, por exemplo) juntamente com equações do tipo difusão-reação e simulação do fluido usando método Lattice Boltzmann (LBM). Na etapa inicial, o framework converte os desenhos feitos pelo usuário em linhas de corrente. A partir destas linhas é gerado um campo de velocidades parcial, que é difundido por todo o domı́nio do fluido via técnicas de difusão-reação. O campo de velocidades obtido no final deste processo é usado para inicializar a simulação do fluido via método LBM. Foram testadas duas técnicas de difusão-reação, uma baseada em equações diferenciais (Gradient Vector Flow ) e outra em modelos do tipo LBM. São discutidos aspectos de topologia de campos vetoriais e dinâmica de fluidos envolvidos na conversão do sketching em linhas de corrente, bem como na preservação de singularidades pelos métodos de difusão-reação analisados. Nosso foco de aplicação está nas áreas de efeitos visuais e computação gráfica. Neste sentido, são apresentados resultados visuais envolvendo os conceitos teóricos os quais demonstram a potencialidade da metodologia apresentada para animação computacional de fluidos.

Au cours des deux dernières décennies, le contexte économique a changé de manière significative en raison de la hausse des prix de l'énergie. Le bâtiment étant devenu le principal secteur consommateur d'énergie, la réduction de celle-ci est devenue un objectif économique, sociétal et environnemental. Ce sujet mobilise de nombreux travaux de recherche. Les Matériaux à Changement de Phase (MCP) représentent une solution innovante qui pourrait contribuer à améliorer la performance énergétique des bâtiments. Ils sont principalement utilisés pour la régulation de température, et leur forte capacité de stockage est un moyen de réduire la consommation d'énergie. Notre étude vise à caractériser, via une approche expérimentale et numérique, le comportement d'un PCM (l’Octadécane). Pour cela, nous avons développé et mis en œuvre un modèle numérique qui corrobore les résultats expérimentaux, et ainsi améliore la prédiction de la performance du MCP considéré.Dans ce travail, notre principale préoccupation est de mettre en évidence les erreurs ou simplifications présentes dans le modèle numérique traditionnel pouvant entraîner un écart global par rapport au comportement réel du MCP. Ces différences conduisent à une estimation erronée des temps de fusion et de la quantité d'énergie stockée. L'amélioration significative de notre modèle est la prise en compte de la convection naturelle, de la surfusion, et l'utilisation des courbes réelles d'enthalpie du MCP considéré. La relation température-enthalpie réelle tient compte de la présence d'une fraction d'impuretés solubles dans le matériau. L’originalité de ce travail est de traiter ces phénomènes physiques via la méthode de Boltzmann réseau (connue sous l'acronyme LBM) avec des fonctions de distribution doubles couplée à une formulation enthalpique. Une telle approche permet de passer outre la non-linéarité des équations régissant l'écoulement et le transfert de chaleur. Sa simplicité de mise en œuvre et son caractère local permettent d'affiner le modèle. Ainsi, on peut couvrir les problèmes de changement de phase, y compris ceux pouvant avoir lieu dans des matrices poreuses ou fibreuses. Ce dernier point a été couvert dans cette thèse.Enfin, il s'est avéré que l'approche numérique adoptée ici pour traiter les problèmes de changement de phase corrobore à la fois nos résultats expérimentaux et ceux disponibles dans la littérature. / Over the past two decades, the economic context has changed significantly due to the rise in energy prices. The building sector has become the main consumer of energy. Thereby, reducing the latter is now an economic, societal and environmental necessity. Accordingly, this topic mobilizes many researches. Phase Change Materials (PCMs) represent an innovative solution, which could improve buildings' energy performance. They are primarily used for temperature regulation, and their high storage capacity can reduce energy consumption.Our study aims at characterizing, via a complementary approach of experimental and numerical simulation, the behavior of a PCM (n-Octadecane). For this, we have developed and implemented a numerical model that corroborates the experimental results, and hence improves the prediction of the PCM performance.In this work, our main concern is to highlight the common errors or simplifications taken in the traditional numerical model, which can result in an overall discrepancy compared to the actual behavior of PCMs. Those discrepancies lead to wrong estimation of the fusion times and amount of energy stored. The major improvement of our model is the consideration of the natural convection, the supercooling, and the use of real enthalpy curves of the considered PCM. The actual temperature-enthalpy relationship takes into account the presence of a fraction of soluble impurities in the material. The originality of this work is to handle these physical phenomena via a lattice Boltzmann method (known by the acronym LBM), which leans on double distribution functions and coupled with the enthalpy formulation. Such an approach overcomes the non-linearity in the governing equations of fluid flow and heat transfer. Its simplicity and local character allow adding complexity to the model. Thereby, one can cover up the phase change problems, including those, which may occur in heterogeneous matrices. This last point has been also covered in this thesis.Finally, it turned out that the approach implemented here for phase change problems supports both, our experimental results and those available in the literature.

A new lattice-Boltzmann finite-element method is used to simulate large numbers of deformable red blood cells and platelets in suspension for the investigation of stress-mediated platelet-deposition mechanisms in blood. The coupled lattice-Boltzmann finite-element method provides the novel ability to simulate hundreds of realistic and deformable red blood cells and produce continuum-scale physics at physiologic hematocrit and low arterial-shear rates. The new method is developed and shown to produce single red blood cell deformation consistent with experimental results in flow chambers. Simulations of 77 to 216 cells in unbounded shear flow produce bulk and micro-rheological behavior consistent with experimental results in viscometers and tubes, including shear-thinning behavior at various shear rates. Investigation of the local stress environment in blood indicates that, although the majority of platelets experience a time-averaged shear stress equal to the suspension stress, 25% of platelets experience a localized shear stress greater than twice the suspension stress. The lattice-Boltzmann finite-element method developed in this work has been shown capable of investigating the fundamental gap between cell-level processes and continuum-level function. The complex stress environment in whole blood has been described for simple shear flow and the methodology may be extended to more complex flow geometries and incorporate platelet-adhesion models for adhesion studies. Thus, this research fits into the greater objective of prediction and control of platelet deposition in clinical and engineering applications. Furthermore, the ability to bridge the gap between cell-level processes and continuum-level function is useful in other important cardiovascular areas including leukocyte adhesion, platelet aggregate embolization, and artheriogenesis.

Gallium nitride (GaN) has been targeted for use in high power (>30 W/mm) and high frequency (>160 GHz) application due to its wide band gap and its large break down field. One of the most significant advances in GaN devices has evolved from the AlGaN/GaN high electron mobility transistor (HEMT). As a result of the large power densities being applied to these devices there can develop intense hot spots near areas of highest electric field. The hot spot phenomenon has been linked to a decrease in device reliability through a range of degradation mechanisms. In order to minimize the effect that hot spot temperatures have on device reliability a detailed understanding of relevant transport mechanisms must be developed. This study focuses on two main aspects of phonon transport within GaN devices. The first area of focus was to establish an understanding of phonon relaxation times within bulk GaN. These relaxation times were calculated from an application of Fermi's Golden Rule and explicitly conserve energy and crystal momentum. This analysis gives insight into the details behind the macroscopic thermal conductivity parameter. Once relaxation times for GaN were established a multiscale phonon transport modeling methodology was developed that allowed the Boltzmann Transport Equation to be coupled to the energy equation. This coupling overcomes some computational limits and allows for nanoscale phenomena to be resolved within a macroscopic domain. Results of the transport modeling were focused on benchmarking the coupling method as well as calculating the temperature distribution within an operating 6 finger HEMT.

Determination of the relation between the bulk or rheological properties of a particle suspension and its microscopic structure is an old and important problem in physical science. In general, the rheology of particle suspension is quite complex, and the problem becomes even more complicated if the suspending particle is deformable. Despite these difficulties, a large number of theoretical and experimental investigations have been devoted to the analysis and prediction of the rheological behavior of particle suspensions. However, among these studies there are very few investigations that focus on the role of particle deformability. A novel method for full coupling of the fluid-solid phases with sub-grid accuracy for the solid phase is developed. In this method, the flow is computed on a fixed regular 'lattice' using the lattice Boltzmann method (LBM), where each solid particle, or fiber, is mapped onto a Lagrangian frame moving continuously through the domain. The motion and orientation of the particle are obtained from Newtonian dynamics equations. The deformable particle is modeled by the lattice-spring model (LSM).The fiber deformation is calculated by an efficient flexible fiber model. The no-slip boundary condition at the fluid-solid interface is based on the external boundary force (EBF) method. This method is validated by comparing with known experimental and theoretical results. The fiber simulation results show that the rheological properties of flexible fiber suspension are highly dependent on the microstructural characteristics of the suspension. It is shown that fiber stiffness (bending ratio BR) has strong impact on the suspension rheology in the range BR < 3. The relative viscosity of the fiber suspension under shear increases significantly as BR decreases. Direct numerical simulation of flexible fiber suspension allows computation of the primary normal stress difference as a function of BR. These results show that the primary normal stress difference has a minimum value at BR ∼ 1. The primary normal stress differences for slightly deformable fibers reaches a minimum and increases significantly as BR decreases below 1. The results are explained based on the Batchelor's relation for non-Brownian suspensions. The influence of fiber stiffness on the fiber orientation distribution and orbit constant is the major contributor to the variation in rheological properties. A least-squares curve-fitting relation for the relative viscosity is obtained for flexible fiber suspension. This relation can be used to predict the relative viscosity of flexible fiber suspension based on the result of rigid fiber suspension. The unique capability of the LBM-EBF method for sub-grid resolution and multiscale analysis of particle suspension is applied to the challenging problem of platelet motion in blood flow. By computing the stress distribution over the platelet, the "blood damage index" is computed and compared with experiments in channels with various geometries [43]. In platelet simulation, the effect of 3D channel geometry on the platelet activation and aggregation is modeled by using LBM-EBF method. Comparison of our simulations with Fallon's experiments [43] shows a similar pattern, and shows that Dumont's BDI model [40] is more appropriate for blood damage investigation. It has been shown that channels with sharp transition geometry will have larger recirculation areas with high BDI values. By investigating the effect of hinge area geometry on BDI value, we intend to use this multiscale computational method to optimize the design of Bileaflet mechanical heart valves. Both fiber simulations and platelet simulations have shown that the novel LBM-EBF method is more efficient and stable compare to the conventional numerical methods. The new EBF method is a two-Cway coupling method with sub-grid accuracy which makes the platelet simulations possible. The LBM-EBF is the only method to date, to the best of author's knowledge, that can simulate suspensions with large number of deformable particles under complex flow conditions. It is hoped that future researchers may benefit from this new method and the algorithms developed here.

Existing numerical techniques for modeling saturated deformable porous media are based on homogenization techniques and thus are incapable of performing micro-mechanical investigations, such as the effect of micro-structure on the deformational characteristics of the media. In this research work, a numerical scheme is developed based on the parallelized hybrid lattice-Boltzmann finite-element method, that is capable of performing micro-mechanical investigations through direct numerical simulations. The method has been used to simulate compression of model saturated porous media made of spheres and cylinders in regular arrangements. Through these simulations it is found that in the limit of small Reynolds number, Capillary number and strain, the deformational behaviour of a real porous media can be recovered through model porous media when the parameters porosity, permeability and bulk compressive modulus are matched between the two media. This finding motivated research in using model porous geometries to represent more complex real porous geometries in order to perform investigations of deformation on the latter. An attempt has been made to apply this technique to the complex geometries of ªfeltº, (a fibrous mat used in paper industries). These investigations lead to new understanding on the effect of fiber diameter on the bulk properties of a fibrous media and subsequently on the deformational behaviour of the media. Further the method has been used to investigate the constitutive relationships in deformable porous media. Particularly the relationship between permeability and porosity during the deformation of the media is investigated. Results show the need of geometry specific investigations.

Defective or diseased native valves have been replaced by bileaflet mechanical heart valves (BMHVs) for many years. However, severe complications still exist, and thus blood damage that occurs in BMHV flows must be well understood. The aim of this research is to numerically study platelet damage that occurs in BMHV flows. The numerical suspension flow method combines lattice-Boltzmann fluid modeling with the external boundary force method. This method is validated as a general suspension flow solver, and then validated against experimental BMHV flow data. Blood damage is evaluated for a physiologic adult case of BMHV flow and then for BMHVs with pediatric sizing and flow conditions. Simulations reveal intricate, small-scale BMHV flow features, and the presence of turbulence in BMHV flow. The results suggest a shift from previous evaluations of instantaneous flow to the determination of long-term flow recirculation regions when assessing thromboembolic potential. Sharp geometries that may induce these recirculation regions should be avoided in device design. Simulations for predictive assessment of pediatric sized valves show increased platelet damage values for potential pediatric valves. However, damage values do not exceed platelet activation thresholds, and highly damaged platelets are found far from the valve. Thus, the increased damage associated with resized valves is not such that pediatric valve development should be hindered. This method can also be used as a generic tool for future evaluation of novel prosthetic devices or cardiovascular flow problems.

The main objective of this dissertation is to quantify petrophysical properties of conventional and unconventional reservoirs using a mechanistic approach. Unconventional transport mechanisms are described from the pore to the reservoir scale to examine their effects on macroscopic petrophysical properties in hydrocarbon-bearing organic shale. Petrophysical properties at the pore level are quantified with a new finite-difference method. A geometrical approximation is invoked to describe the interstitial space of grid-based images of porous media. Subsequently, a generalized Laplace equation is derived and solved numerically to calculate fluid pressure and velocity distributions in the interstitial space. The resulting macroscopic permeability values are within 6% of results obtained with the Lattice-Boltzmann method after performing grid refinements. The finite-difference method is on average six times faster than the Lattice-Boltzmann method. In the next step, slip flow and Knudsen diffusion are added to the pore-scale method to take into account unconventional flow mechanisms in hydrocarbon-bearing shale. The effect of these mechanisms is appraised with a pore-scale image of Eagle Ford shale as well as with several grain packs. It is shown that neglecting slip flow in samples with pore-throat sizes in the nanometer range could result in errors as high as 2000% when estimating permeability in unconventional reservoirs. A new fluid percolation model is proposed for hydrocarbon-bearing shale. Electrical conductivity is quantified in the presence of kerogen, clay, hydrocarbon, water, and the Stern-diffuse layer in grain packs as well as in the Eagle Ford shale pore-scale image. The pore-scale model enables a critical study of the [delta]LogR evaluation method commonly used with gas-bearing shale to assess kerogen concentration. A parallel conductor model is introduced based on Archie's equation for water conductivity in pores and a parallel conductive path for the Stern-diffuse layer. Additionally, a non-destructive core analysis method is proposed for estimating input parameters of the parallel conductor model in shale formations. A modified reservoir model of single-phase, compressible fluid is also developed to take into account the following unconventional transport mechanisms: (a) slip flow and Knudsen diffusion enhancement in apparent permeability, (b) Langmuir desorption as a source of gas generation at kerogen surfaces, and (c) the diffusion mechanism in kerogen as a gas supply to adsorbed layers. The model includes an iterative verification method of surface mass balance to ensure real-time desorption-adsorption equilibrium with gas production. Gas desorption from kerogen surfaces and gas diffusion in kerogen are the main mechanisms responsible for higher-than-expected production velocities commonly observed in shale-gas reservoirs. Slip flow and Knudsen diffusion marginally enhance production rates by increasing permeability during production. / text

A Dinâmica de Fluidos Computacional é uma importante área de pesquisa no contexto da Computação Científica. Através da modelagem e simulação das propriedades de líquidos e gases é possível obter resultados numéricos para diferentes estruturas e fenômenos físicos cotidianos e de grande importância econômica. A evolução dos sistemas computacionais possibilitou a essa área o surgimento de novas técnicas e abordagens de simulação. Uma das técnicas computacionais atualmente empregadas é o Método de Lattice Boltzmann, um método numérico iterativo para a modelagem e simulação mesoscópica da dinâmica de fluxos de fluidos. Diferentes tipos de sistemas físicos podem ser tratados através dessa técnica, como é o caso de fluxos em meios porosos ou de substâncias imiscíveis. No entanto, por causa da dimensão dos sistemas físicos, é necessário adotar estratégias que permitam a obtenção de resultados precisos ou em tempos computacionais aceitáveis. Assim, paralelizar as operações é a solução mais indicada para aumentar o desempenho do método. Uma maneira eficiente de paralelizar um método numérico é fazer uso de técnicas de distribuição de dados refinadas, como é o caso do particionamento em blocos. Tais abordagens de paralelização foram adotadas neste trabalho em implementações bi- e tridimensionais do Método de Lattice Boltzmann, com o intuito de avaliar o ganho de desempenho oferecido através dessa técnica. Além disso, foram definidos os fatores que influenciam as melhores configurações de particionamento. Os resultados obtidos demonstraram que o particionamento em blocos prove um aumento considerável do desempenho das aplicações paralelas, especialmente para a versão tridimensional do método. Para algumas configurações dos estudos de caso os tempos de execução diminuíram em até 30% em relação aos tempos obtidos com o particionamento unidimensional. Já as melhores configurações para a distribuição dos dados em blocos foram aquelas em que a disposição dos dados manteve-se mais quadrada ou cúbica em relação a cada uma das dimensões coordenadas. / Computational Fluid Dynamics is an important research area in the Scientific Computing context. Through the modeling and simulation of liquids and gases properties it is possible to get numerical results for different physical structures and daily phenomena that have great economic importance. The evolution of the computational systems made it possible to develop new techniques and approaches of simulation in this area. One of these techniques currently used is the Lattice Boltzmann Method. This method is an iterative numerical strategy for modeling and simulating mesoscopic dynamics of fluid flows. Different types of physical systems can be simulated through this technique, like immiscible substances and flows in porous media. However, since the dimension of the physical systems is usually large, it is necessary to adopt strategies that allow to get accurate results or results in an acceptable computational time. Thus, the parallelization of the operations is the best alternative to increase the performance of the method. An efficient way to parallelize a numerical method is to make use of refined data distribution techniques, like data partitioning in blocks. Such parallelization approach had been adopted in this work for bi- and three-dimensional implementations of the Lattice Boltzmann Method. The objective of the work was to evaluate the performance enhancement offered through the parallelization. Moreover, another objective is to define the elements that influence the best partitioning configurations. The results shown that data partitioning in blocks provide a considerable performance increase for parallel implementations, especially for the three-dimensional version of the method. For some configurations adopted in the case studies, the execution time was reduced of up to 30% in relation to the one-dimensional partitioning strategy. The best configurations for data distribution in blocks were that where the data disposal are more square or cubical shaped in relation to each one of the coordinate dimensions

Nous étudions dans cette thèse, composée de deux parties, la modélisation des écoulements en eaux peu profondes par la méthode de Boltzmann sur réseau et l'analyse des propriétés de commandabilité et d'observabilité des modèles obtenus. Dans la première partie, nous nous consacrons d'abord à la modélisation par la méthode de Boltzmann sur réseau des équations de Saint-Venant. En utilisant une linéarisation autour d'un profil d'équilibre, une représentation sous forme d'état des modèles de Boltzmann sur réseau est définie. Cette représentation incorpore les termes de force, et permet une définition complète des entrées (commandes) et des sorties (mesures). Nous représentons ensuite les phénomènes de sédimentation dans les écoulements en eaux peu profondes avec la méthode de Boltzmann sur réseau. Ce modèle défini en une dimension est validé numériquement en le comparant avec un modèle de volumes finis qui résout les équations de Saint-Venant-Exner. Le modèle LB défini est moins gourmand en temps de calcul et plus facile à manipuler que les modèles traditionnels. Dans la deuxième partie, nous traitons de l'analyse des propriétés de commandabilit é et d'observabilité des modèles LB obtenus. La première analyse est faite sur les critères algébriques de Kalmann et permet d'établir la non conservation des propriétés de commandabilité et d'observabilité lorsque l'ordre de réduction du système est augmenté. Une analyse plus approfondie basée sur la détermination les grammiens de commandabilit é et d'observabilité montre également que le constat reste valide pour les méthodes de discrétisation classique. La résolution des grammiens est faite avec des méthodes particulièrement adaptées aux structures creuses et de grande dimension que sont les matrices de la dynamique, de commande et/ou d'observation des modèles LB. Enfin, nous établissons que pour une commande aux frontières classique des canaux d'irrigation en débit et hauteur, la famille de systèmes des modèles LB d'ordre réduit n'est pas uniformément commandable alors qu'avec l'utilisation des variables de scattering comme variables de commande, cette famille devient uniformément commandable. / We study in this thesis, subdivided into two parts, the modeling of the free surface shallow water flows with the lattice Boltzmann method and the analysis of the properties of controllability and observability of the resulting models. The first part focusses on the modeling of the shallow water flows with the lattice Boltzmann method. Using a linearization around a given equilibrium profile, we give a state space representation of the defined lattice Boltzmann models. This representation takes into account the force term, and allows a complete definition of the inputs (controls) and outputs (measures) variables. After this, we extend the model to include the phenomena of sedimentation. The defined one-dimensional model is validated numerically by comparing it with a finite volume model which solves the Saint-Venant-Exner's equations. The defined LB model is less complex (from a numerical point of view) and easier to handle. In the second part, we deal with the analysis of the properties of controllability and observability of the models obtained from the LB modeling of the shallow water flows. The first analysis, which is done with the Kalmann's algebraic criterias, leads to the establishment of the loss of controllability when the number of discretization sites increases. An extensive analysis, based on the determination of the controllability and observability gramians, allows to show that this conclusion remains with the classical methods of discretization. The determination of the gramians is done with particular methods well suited for the sparse and large matrices which are the dynamical, control and/or observation matrices of the LB models. Finally, we establish that for a classical boundary control of the irrigation canal with flow and level, the family of LB systems variables is not uniformly controllable, while using scattering variables as the control variables, the family becomes uniformly controllable.