This thesis is concerned with the numerical simulation of high Reynolds number, three-dimensional, incompressible flows in open domains. Many problems treated in Computational Fluid Dynamics (CFD) occur in free space: e.g., external aerodynamics past vehicles, bluff bodies or aircraft; shear flows such as shear layers or jets. In observing all these flows, we can remark that they are often unsteady, appear chaotic with the presence of a large range of eddies, and are mainly dominated by convection. For years, it was shown that Lagrangian Vortex Element Methods (VEM) are particularly well appropriate for simulating such flows. In VEM, two approaches are classically used for solving the Poisson equation. The first one is the Biot-Savart approach where the Poisson equation is solved using the Green's function approach. The unbounded domain is thus implicitly taken into account. In that case, Parallel Fast Multipole (PFM) solvers are usually used. The second approach is the Vortex-In-Cell (VIC) method where the Poisson equation is solved on a grid using fast grid solvers. This requires to impose boundary conditions or to assume periodicity. An important difference is that fast grid solvers are much faster than fast multipole solvers. We here combine these two approaches by taking the advantages of each one and, eventually, we obtain an efficient VIC-PFM method to solve incompressible flows in open domain. The major interest of this combination is its computational efficiency: compared to the PFM solver used alone, the VIC-PFM combination is 15 to 20 times faster. The second major advantage is the possibility to run Large Eddy Simulations (LES) at high Reynolds number. Indeed, as a part of the operations are done in an Eulerian way (i.e. on the VIC grid), all the existing subgrid scale (SGS) models used in classical Eulerian codes, including the recent "multiscale" models, can be easily implemented.

This thesis is presented in two sections. Two different multiscale models are developed in order to increase the computational speed of two well known atomistic algorithms, Molecular Dynamics (MD) and Kinetic Monte Carlo (KMC). In Section I, the MD method is introduced. Following this, a multiscale method of linking an MD simulation of heat conduction to a finite element (FE) simulation is presented. The method is simple to implement into a conventional MD code and is independent of the atomistic model employed. This bridge between the FE and MD simulations works by ensuring that energy is conserved across the FE/MD boundary. The multiscale simulation allows for the investigation of large systems which are beyond the range of MD. The method is tested extensively in the steady state and transient regimes, and is shown to agree with well with large scale MD and FE simulations. Furthermore, the method removes the artificial boundary effects due to the thermostats and hence allows exact temperatures and temperature gradients to be imposed on to an MD simulation. This allows for better study of temperature gradients on crystal defects etc. In Section II, the KMC method is introduced. A continuum model for the KMC method is presented and compared to the standard KMC model of surface diffusion. This method replaces the many discrete back and forth atom jumps performed by a standard KMC algorithm with a single flux that can evolve in time. Elastic strain is then incorporated into both algorithms and used to simulate atom deposition upon a substrate by Molecular Beam Epitaxy. Quantum dot formation due to a mismatch in the lattice spacing between a substrate and a deposited film is readily observed in both models. Furthermore, by depositing alternating layers of substrate and deposit, self-organised quantum dot super-lattices are observed in both models.

Submitted by Renata Lopes (renatasil82@gmail.com) on 2017-03-03T14:15:37Z No. of bitstreams: 1 barbarademeloquintela.pdf: 17938706 bytes, checksum: 9ab0cb4d4226bdefe7051c92e73feec9 (MD5) / Approved for entry into archive by Adriana Oliveira (adriana.oliveira@ufjf.edu.br) on 2017-03-06T20:15:36Z (GMT) No. of bitstreams: 1 barbarademeloquintela.pdf: 17938706 bytes, checksum: 9ab0cb4d4226bdefe7051c92e73feec9 (MD5) / Made available in DSpace on 2017-03-06T20:15:36Z (GMT). No. of bitstreams: 1 barbarademeloquintela.pdf: 17938706 bytes, checksum: 9ab0cb4d4226bdefe7051c92e73feec9 (MD5) Previous issue date: 2011-01-31 / CAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / CNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico / FAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais / A Homogeneização por Expansão Assintótica (HEA) é uma técnica multiescala empregada ao cálculo de propriedades efetivas de meios contínuos com estrutura periódica. As principais vantagens desta técnica são a redução do tamanho do problema a resolver e a possibilidade de se empregar uma propriedade homogeneizada que guarda informações da microestrutura heterogênea. Quando associada ao Método dos Elementos Finitos (MEF), a HEA demanda o emprego de malhas que permitam a imposição de condições de contorno periódicas – sendo portanto necessário especificar tal particularidade quando da geração dos modelos em MEF. Tais modelos representam as células periódicas, que são volumes representativos do meio heterogêneo e, em alguns casos, apresentam uma complexidade geométrica e física que torna imprescindível o emprego de malhas com alto grau de refinamento – levando a um custo computacional significativo. Este trabalho tem por objetivo a obtenção de um programa em Elementos Finitos para a aplicação da HEA à Elasticidade em 3D, empregando técnicas de programação paralela. Foram desenvolvidas versões do programa em 2D: uma sequencial em C e duas paralelas empregando OpenMP e CUDA. Foi implementado com sucesso o programa HEA3D em uma versão sequencial, em linguagem FORTRAN e uma paralela, empregando OpenMP. Para validação dos programas, foram analisadas células periódicas bifásicas e os resultados apresentaram boa concordância com valores experimentais e numéricos disponíveis na literatura. A versão paralela obteve expressivos ganhos de desempenho, com acelerações de desempenho de até 5.3 vezes em relação a versão sequencial. / The Asymptotic Expansion Homogenization (AEH) is a multiscale technique applied to estimate the effective properties of heterogeneous media with periodical structure. The main advantages of this technique are the reduction of the problem size to be solved and the ability to employ an homogenized property that keeps information from the heterogeneous microstructure. In association with the Finite Element Method (FEM), the AEH requires the application of periodic boundary conditions, which must be taken into account during the generation of FE meshes. Such models represent periodic cells, which are representative volumes for heterogeneous media and, in some cases, present a geometric and physics complexity that demands refined meshes, leading to a significant computational cost. The aim of this work is to develop a parallel program that applies both FEM and AEH to estimate the elasticity properties of 3D bodies. A sequential version of the 2D program using C, and parallel versions using OpenMP and CUDA were implemented. A sequential version of the program, called HEA3D, was successfully implemented using FORTRAN. Also, a parallel version of the code was implemented using OpenMP. The validation of the codes consisted of comparisons of the numerical results obtained, with numerical and experimental data available in the literature, showing good agreement. Significant speedups were obtained by the parallel version of the code, achieving speedups up to 5.3 times over its sequential version.

A l'heure actuelle, les nouvelles contraintes de la réglementation thermique en vigueur ne cessent de s'adapter au contexte économique global pour lequel la recherche d'une efficacité énergétique dans le bâtiment est devenue incontournable. Pour répondre à ces défis, des Matériaux intelligents à Changement de Phase (MCP) ont fait leur apparition sur le marché de la construction. Grâce à leur capacité de stockage de l'énergie, les MCP sont de plus en plus associés aux matériaux de construction classiques (béton, plâtre, etc.) afin d'améliorer leur inertie thermique et apporter un meilleur confort aux usagers. Pour ce faire, les propriétés thermophysiques intrinsèques aux MCP doivent être suffisamment maitrisées afin de pouvoir contrôler les propriétés du produit composite final. Dans ce contexte, cette thèse est une contribution ayant pour objectif de développer des méthodologies spécifiques pour une meilleure caractérisation des MCP et des béton-MCP. Une panoplie d'approches expérimentales a été présentée pour l'identification des propriétés thermophysiques des MCP et pour identifier l'effet d'incorporation et de l'endommagement de ces matériaux sur les propriétés thermiques et mécaniques de béton. Plusieurs modèles d'homogénéisation ont été utilisés afin de prédire le comportement thermique des bétons-MCP en utilisant les propriétés thermiques moyennées obtenues expérimentalement. Une étude probabiliste paramétrique a été menée afin de prendre en compte les incertitudes liées à la dispersion aléatoire des mesures expérimentales de propriétés thermiques du béton-MCP. Les résultats issus des essais expérimentaux ont été intégrés dans le cadre d'une étude numérique par la Méthode des Volumes finis (MVF) afin d'étudier le mécanisme de transfert de chaleur à travers une paroi en béton-MCP / The thermal policies have been kept to fit the new economic in a global context particularly in terms of buildings energy efficiency. To meet these challenges, different technologies have been used such as the Phase Change Materials (PCMs) which have the ability to store and release energy. PCMs are generally used with conventional building materials in order to improve their thermal inertia and provide better comfort to users. To enhance the properties of the final composite, the PCMs thermo-physical properties must be sufficiently controlled. In this context, this thesis is a contribution aimed to develop specific methodologies for better characterization of PCM and PCM-concrete. Different experimental approaches will be presented for the identification of PCMs thermophysical properties and to identify the effect of the incorporation and the damage of these materials on the thermal and mechanical properties of concrete. A multiscale modelling considering the average of experimental thermal properties was applied to predict the thermal behaviour of PCMs-concrete. A probabilistic study of experimental uncertainties will be also conducted to assess the level of confidence of the impact of PCM on the thermodynamic properties of PCM-concrete. A numerical study was conducted using experimental data to study the heat transfer through a PCM-concrete wall

MSc (Applied Mathematics) / Department of Mathematics and Applied Mathematics / In this study, we develop a multiscale model of soil transmitted helminths in humans with a special reference to hookworm infection. Firstly, we develop a single scale model that comprises of five between host scale populations namely; susceptible humans, infected humans, eggs in the physical environment, noninfective worms in the physical environment and infective worms in the physical environment. Secondly, we extend the single scale model to incorporate within-host scales namely; infective larvae within-host, immature worms in small intestine, mature worm population and within-host egg population which resulted to a multiscale model. The models are analysed both numerically and analytically. The models are epidemiologically and mathematically well posed. Numerical simulation results show that there is a bidirectional relationship between the between-host and within-host scales. This is in agreement with the sensitivity analysis results, we noted that the same parameters that reduce reproductive number R0 are the same parameters that reduce the infective worms endemic equilibrium point. From the comparative effectiveness of hookworm interventions analysis results, we notice that any intervention combination that include wearing shoes controls and reduces the spread of the infection. The modelling framework developed in this study is vigorous to be applicable to other soil transmitted helminths infections / NRF

Cette thèse est une contribution à la modélisation imbriquée de systèmes complexes. Elle propose une méthodologie globale pour quantifier les incertitudes et leurs origines dans une chaîne de calcul formée par plusieurs modèles pouvant être reliés les uns aux autres de façon complexe. Ce travail est organisé selon trois axes. D’abord, la structure dedépendance des paramètres du modèle, induite par la modélisation imbriquée, est modélisée de façon rigoureuse grâce à la théorie des copules. Puis, deux méthodes d’analyse de sensibilité adaptées aux modèles à paramètres d’entrée corrélés sont présentées : l’une est basée sur l’analyse de la distribution de la réponse du modèle, l’autre sur la décomposition de la covariance. Enfin, un cadre de travail inspiré de la théorie des graphes est proposé pour la description de l’imbrication des modèles. La méthodologie proposée est appliquée à des exemples industriels d’envergure : un modèle multiéchelles de calcul des propriétés mécaniques du béton par une méthode d’homogénéisation et un modèle multiphysique de calcul de dommage sur la culasse d’un moteur diesel. Les résultats obtenus fournissent des indications importantes pour une amélioration significative de la performance d’une structure. / This thesis is a contribution to the nested modelling of complex systems. A global methodology to quantify uncertainties and their origins in a workflow composed of several models that can be intricately linked is proposed. This work is organized along three axes. First, the dependence structure of the model parameters induced by the nested modelling is rigorously described thanks to the copula theory. Then, two sensitivity analysis methods for models with correlated inputs are presented : one is based on the analysis of the model response distribution and the other one is based on the decomposition of the covariance. Finally, a framework inspired by the graph theory is proposed for the description of the imbrication of the models. The proposed methodology is applied to different industrial applications : a multiscale modelling of the mechanical properties of concrete by homogenization method and a multiphysics approach of the damage on the cylinder head of a diesel engine. The obtained results provide the practitioner with essential informations for a significant improvement of the performance of the structure.

Le comportement mécanique des sols granulaires est un élément important à prendre en compte dans l'ingénierie géotechnique. Les approches de modélisation actuelles pour le comportement des sols granulaires utilisent des relations constitutives phénoménologiques basées sur la mécanique classique du continuum. Ce problème peut être contourné en utilisant des relations constitutives multi-échelles basées sur les principes thermodynamiques avec variables internes. En utilisant une approche multi-échelle, cette thèse tente de construire des relations constitutives multi-échelles qui tiennent compte de la microstructure des sols granulaires et les mettre en oeuvre pour résoudre des problèmes géotechniques à la fois en petites et grandes déformations. La thèse vise à: 1) construire une relation constitutive multiéchelle pour les sols granulaires secs à partir d'un cadre thermodynamique qui nécessite moins d'hypothèses ad hoc; 2) étendre les formulations thermomécaniques multi-échelles aux sols granulaires partiellement saturés pour lesquels un modèle micromécanique est formulé; 3) implémenter le modèle en utilisant un algorithme d'intégration implicite dans un code aux éléments finis; 4) appliquer le modèle pour analyser l'instabilité des sols granulaires dans les cas de ruptures localisées et diffuses; et 5) démontrer la capacité de l'approche multi-échelle à résoudre certains problèmes géotechniques typiques en mettant en oeuvre le modèle dans un code aux éléments finis explicite. L'approche multi-échelle proposée aboutit à un outil de simulation qui fournit des informations précieuses sur les problèmes d'ingénierie depuis l'échelle des grains jusqu’à l’échelle de la structure. / The mechanical behaviour of granular soils is an important aspect in geotechnical engineering. Current modelling approaches for the behaviour of granular soils employ phenomenological constitutive relations based upon classical continuum mechanics. This problem can be circumvented by using multiscale constitutive relations based on thermodynamic principles with internal variables. Using a multiscale approach, this thesis attempts to construct multiscale constitutive relations that account for the microstructure of granular soilsand to demonstrate their capabilities in solving geotechnical problems at both small and large deformations. The thesis aims to: 1) construct a multiscale constitutive relation for dry granular soils based on a thermodynamic framework which requires fewer ad hoc assumptions; 2) extend the multiscale thermomechanical formulations for partially saturated granularsoils for which a micromechanical model is formulated; 3)implement the model using an implicit integration algorithm in a finite element code; 4) apply the model to analyse the instability of granular soils for both localised and diffuse failures; and 5) demonstrate the capability of the multiscale approach in solving some typical geotechnical problems by implementing the model in an explicit finite element code. The proposed multiscale approach offers a simulation tool that provides valuable insights into engineering problems from the grain to the structure scale.

This work presents the first known attempt to model the dairy business from a multiscale modelling perspective. The multiscale nature of the dairy industry is examined with emphasis on those key decision making and process scales involved in production. Decision making scales identified range from the investor level to the plant operator level, and encompass business, production, plant, and operational levels. The model considers scales from the production manager to the unit operation scale. The cheese making process is used to demonstrate scale identification in the context of the important phenomena and other natural levels of scrutiny of interest to decision makers. This work was a first step in the establishment of a multiscale system model capable of delivering information for process troubleshooting, scheduling, process and business optimization, and process control decision-making for the dairy industry. Here, only material transfer throughout a process, use of raw materials, and production of manufactured product is modelled. However, an implementation pathway for adding other models (such as the precipitation of milk protein which forms curd) to the system model is proposed. The software implementation of the dairy industry multiscale model presented here tests the validity of the proposed: • object model (object and collection classes) used to model unit operations and integrate them into a process, • mechanisms for modelling material and energy streams, • method to create simulations over variable time horizons. The model was implemented using object oriented programming (OOP) methods in conjunction with technologies such as Visual Basic .NET and CAPE-OPEN. An OOP object model is presented which successfully enabled the construction of a multiscale model of the cheese making process. Material content, unit operation, and raw milk supply models were integrated into the multiscale model. The model is capable of performing simulations over variable time horizons, from 1 second, to multiple years. Mechanisms for modelling material streams, connecting unit operations, and controlling unit operation behaviour were implemented. Simple unit operations such as pumps and storage silos along with more complex unit operations, such as a cheese vat batch, were modelled. Despite some simplifications to the model of the cheese making process, the simulations successfully reproduced the major features expected from the process and its constituent unit operations. Decision making information for process operators, plant managers, production managers, and the dairy business manager can be produced from the data generated. The multiscale model can be made more sophisticated by extending the functionality of existing objects, and incorporating other scale partial models. However, increasing the number of reported variables by even a small number can quickly increase the data processing and storage demands of the model. A unit operation’s operational state of existence at any point of time was proposed as a mechanism for integrating and recalculating lower scale partial models. This mechanism was successfully tested using a unit operation’s material content model and is presented here as a new concept in multiscale modelling. The proposed modelling structure can be extended to include any number of partial models and any number of scales.

La modélisation de la rupture des géo-matériaux constitue un important défi pour les applications telles que la séquestration du CO2 , le stockage de déchets nucléaires, la production des hydrocarbures ainsi que les projets de génie civil concernant les tunnels ou les excavations. L'objectif de cette thèse est de développer des lois d'évolution macroscopiques d'endommagement à partir des descriptions explicites de la rupture à l'échelle microscopique en vue de la modélisation du comportement d'endommagement à long terme des sites de stockage géologique. L'approche adoptée est basée sur l'homogénéisation par développements asymptotiques et la description énergétique de la propagation des micro-fissures, qui permettent l'obtention des lois d'endommagement et conduisent à une quantification explicite de l'énergie de l'émission acoustique associée à la rupture. Les modèles obtenus sont capables de prédire la dégradation des modules d'élasticité en raison de l'évolution des micro-fissures. Cette représentation permet de modéliser la propagation des ondes dans un milieu à endommagement évolutif. Deux types de modèles d'endommagement seront proposés: indépendants de temps et dépendants de temps. Les modèles dépendants de temps décrivent l'évolution progressive quasi-fragile de la micro-fissuration. Dans les modèles dépendants de temps, l'évolution des micro-fissures est décrite à travers un critère sous-critique et la propagation mixte, par branchement. En utilisant le modèle dépendant de temps, des simulations seront faites à trois niveaux: du laboratoire, du tunnel et du réservoir. / Accurate modeling of failure of geomaterials is the key to the success of a diverse range of engineering challenges including the topic of CO2 sequestration, nuclear waste disposal and hydrocarbon production plus civil engineering projects for tunnels or excavations. The aim of this thesis is to develop macroscopic damage evolution laws based on explicit descriptions of fracture at the micro-scale level which can be successfully employed to describe long term damage behavior of geologic storage sites. The approach taken is based on homogenization through asymptotic developments combined with micro-crack propagation energy analysis which leads to an explicit quantification of the acoustic emission (AE) energy associated with damage. Proposed damage models are capable of modeling the degradation of elastic moduli due to the micro-crack evolution. This representation allows the modeling of wave propagation in a medium with evolving damage. Two types of damage models will be considered: time independent and time dependent. Time independent damage models capable of describing progressive micro-cracking propagation (i.e. quasi-brittle type damage law) are considered. In the case of time-dependent damage models, the evolution of the micro-crack length during propagation is described through a sub-critical criterion and mixed mode propagation by branching. Using the time dependent damage model including rotational micro-cracks, simulations will be made at three levels: laboratory, tunnel and reservoir scales.

Dans un objectif de réduction de l'utilisation des pesticides, des méthodes alternatives doivent assurer la protection des cultures. Les dégâts causés par les insectes ravageurs sont les manifestations de dynamiques de population dont certains déterminants paysagers sont des éléments structuraux potentiellement relocalisables. Nous explorons ici, par la simulation numérique, la modification du paysage comme stratégie de protection des cultures.Les éléments paysagers peuvent impacter les populations d'insectes par leur influence sur les comportements individuels. Nous avons développé un modèle de population tenant compte de l'approvisionnement individuel. Ce processus résulte (1) de la perception des ressources distantes par l'individu, (2) de la localisation de la population sur une dimension additionnelle quantifiant les réserves énergétiques, et (3) d'une procédure d'optimisation qui définit des mouvements dirigés adaptés.Une heuristique évolutionnaire de modification de paysages a été développée. Elle produit des réarrangements sous contraintes de composition et de structure. Les modèles de paysages et de dynamique de population ont été appliqués à un problème théorique d'aménagement du paysage. La description mécaniste de l'approvisionnement optimal offre des leviers d'action efficaces, basés sur la perturbation des comportements d'approvisionnement. Nos travaux montrent la réactivité de la population aux modifications du paysage, ainsi que la capacité des algorithmes évolutionnaires à proposer des paysages résistants, sous contraintes agronomiques. / Environmental and health issues call for a switch in crop protection towards less chemically driven strategies. Pest damages on crops result of population dynamics that are influenced by landscape features. Those features may be relocated or dismissed to improve landscapes resistance to pest damages. Here we explore numerically the landscape modification as a crop protection strategy.Landscape features can influence population dynamics through their impact on individuals. Therefore, we developed a multiscale population dynamics model accounting for individual foraging. The foraging process results of (1) the perception of distant features used as resources by the individuals, (2) the localisation of the population along an additional dimension quantifying individual energy supply, (3) an optimisation procedure defining adapted directed motionsWe developed an evolutionary heuristic for landscape modification. It is able to rearrange landscapes with respect to compositional and structural constraints. Population and landscape models were applied to a theoretical landscape planning problem. The mechanistic description of the optimal foraging process enables new and efficient levers for crop protection, building on the disruption of the foraging behaviours. This application enlightens the responsiveness of the simulated population to landscape modifications, as well as the ability of evolutionary algorithms to produce resilient landscapes under agronomic productive constraints.