Les travaux de cette thèse s'inscrivent dans le domaine des équations aux dérivées partielles et sont liés à la problématique des changements d'échelle dans le contexte de la cinétique des gaz. En effet, sachant qu'il existe plusieurs niveaux de description pour un gaz, on cherche à relier les différentes échelles associées dans un cadre où une part d'aléa intervient. Dans une première partie, on établit la dérivation rigoureuse de l'équation de Boltzmann linéaire sans cut-off en partant d'un système de particules interagissant via un potentiel à portée infinie en partant d'un équilibre perturbé.La deuxième partie traite du passage d'un modèle BGK stochastique avec champ fort à une loi de conservation scalaire avec forçage stochastique. D'abord, on établit l'existence d'une solution au modèle BGK considéré. Sous une hypothèse additionnelle, on prouve alors la convergence vers une formulation cinétique associée à la loi de conservation avec forçage stochastique.Au cours de la troisième partie, on quantifie dans le cas à vitesses discrètes le défaut de régularité dans les lemmes de moyenne et on établit un lemme de moyenne stochastique dans ce même cas. On applique alors le résultat au cadre de l'approximation de Rosseland pour établir la limite diffusive associée à ce modèle.Enfin, on s'intéresse à l'étude numérique du modèle de Uchiyama de particules carrées à quatre vitesses en dimension deux. Après avoir adapté les méthodes de simulation développées dans le cas des sphères dures, on effectue une étude statistique des limites à différentes échelles de ce modèle. On rejette alors l'hypothèse d'un mouvement Brownien fractionnaire comme limite diffusive / The work of this thesis belongs to the field of partial differential equations and is linked to the problematic of scale changes in the context of kinetic of gas. Indeed, knowing that there exists different scales of description for a gas, we want to link these different associated scales in a context where some randomness acts, in initial data and/or distributed on all the time interval. In a first part, we establish the rigorous derivation of the linear Boltzmann equation without cut-off starting from a particle system interacting via a potential of infinite range starting from a perturbed equilibrium. The second part deals with the passage from a stochastic BGK model with high-field scaling to a scalar conservation law with stochastic forcing. First, we establish the existence of a solution to the considered BGK model. Under an additional assumption, we prove then the convergence to a kinetic formulation associated to the conservation law with stochastic forcing. In the third part, first we quantify in the case of discrete velocities the defect of regularity in the averaging lemmas. Then, we establish a stochastic averaging lemma in that same case. We apply then the result to the context of Rosseland approximation to establish the diffusive limit associated to this model.Finally, we are interested into the numerical study of Uchiyama's model of square particles with four velocities in dimension two. After adapting the methods of simulation which were developed in the case of hard spheres, we carry out a statistical study of the limits at different scales of this model. We reject the hypothesis of a fractional Brownian motion as diffusive limit

Infimalfolgen nichtkonvexer Variationsprobleme haben aufgrund feiner Oszillationen häufig keinen starken Grenzwert in Sobolevräumen. Diese Oszillationen haben eine physikalische Bedeutung; Finite-Element-Approximationen können sie jedoch im Allgemeinen nicht auflösen. Relaxationsmethoden ersetzen die nichtkonvexe Energie durch ihre (semi)konvexe Hülle. Das entstehende makroskopische Modell ist degeneriert: es ist nicht strikt konvex und hat eventuell mehrere Minimalstellen. Die fehlende Kontrolle der primalen Variablen führt zu Schwierigkeiten bei der a priori und a posteriori Fehlerschätzung, wie der Zuverlässigkeits- Effizienz-Lücke und fehlender starker Konvergenz. Zur Überwindung dieser Schwierigkeiten erweitern Stabilisierungstechniken die relaxierte Energie um einen diskreten, positiv definiten Term. Bartels et al. (IFB, 2004) wenden Stabilisierung auf zweidimensionale Probleme an und beweisen dabei starke Konvergenz der Gradienten. Dieses Ergebnis ist auf glatte Lösungen und quasi-uniforme Netze beschränkt, was adaptive Netzverfeinerungen ausschließt. Die vorliegende Arbeit behandelt einen modifizierten Stabilisierungsterm und beweist auf unstrukturierten Netzen sowohl Konvergenz der Spannungstensoren, als auch starke Konvergenz der Gradienten für glatte Lösungen. Ferner wird der sogenannte Fluss-Fehlerschätzer hergeleitet und dessen Zuverlässigkeit und Effizienz gezeigt. Für Interface-Probleme mit stückweise glatter Lösung wird eine Verfeinerung des Fehlerschätzers entwickelt, die den Fehler der primalen Variablen und ihres Gradienten beschränkt und so starke Konvergenz der Gradienten sichert. Der verfeinerte Fehlerschätzer konvergiert schneller als der Fluss- Fehlerschätzer, und verringert so die Zuverlässigkeits-Effizienz-Lücke. Numerische Experimente mit fünf Benchmark-Tests der Mikrostruktursimulation und Topologieoptimierung ergänzen und bestätigen die theoretischen Ergebnisse. / Infimising sequences of nonconvex variational problems often do not converge strongly in Sobolev spaces due to fine oscillations. These oscillations are physically meaningful; finite element approximations, however, fail to resolve them in general. Relaxation methods replace the nonconvex energy with its (semi)convex hull. This leads to a macroscopic model which is degenerate in the sense that it is not strictly convex and possibly admits multiple minimisers. The lack of control on the primal variable leads to difficulties in the a priori and a posteriori finite element error analysis, such as the reliability-efficiency gap and no strong convergence. To overcome these difficulties, stabilisation techniques add a discrete positive definite term to the relaxed energy. Bartels et al. (IFB, 2004) apply stabilisation to two-dimensional problems and thereby prove strong convergence of gradients. This result is restricted to smooth solutions and quasi-uniform meshes, which prohibit adaptive mesh refinements. This thesis concerns a modified stabilisation term and proves convergence of the stress and, for smooth solutions, strong convergence of gradients, even on unstructured meshes. Furthermore, the thesis derives the so-called flux error estimator and proves its reliability and efficiency. For interface problems with piecewise smooth solutions, a refined version of this error estimator is developed, which provides control of the error of the primal variable and its gradient and thus yields strong convergence of gradients. The refined error estimator converges faster than the flux error estimator and therefore narrows the reliability-efficiency gap. Numerical experiments with five benchmark examples from computational microstructure and topology optimisation complement and confirm the theoretical results.

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Garantierte untere Eigenwertschranken (GLB) für elliptische Eigenwertprobleme partieller Differentialgleichungen sind in der Theorie sowie in praktischen Anwendungen relevant. Auf Grund des Rayleigh-Ritz- (oder) min-max-Prinzips berechnen alle konformen Finite-Elemente-Methoden (FEM) garantierte obere Schranken. Ein Postprocessing nichtkonformer Methoden von Carstensen und Gedicke (Math. Comp., 83.290, 2014) sowie Carstensen und Gallistl (Numer. Math., 126.1, 2014) berechnet GLB. In diesen Schranken ist die maximale Netzweite ein globaler Parameter, das kann bei adaptiver Netzverfeinerung zu deutlichen Unterschätzungen führen. In einigen numerischen Beispielen versagt dieses Postprocessing für lokal verfeinerte Netze komplett. Diese Dissertation präsentiert, inspiriert von einer neuen skeletal-Methode von Carstensen, Zhai und Zhang (SIAM J. Numer. Anal., 58.1, 2020), einerseits eine modifizierte hybrid-high-order Methode (m=1) und andererseits ein allgemeines Framework für extra-stabilisierte nichtkonforme Crouzeix-Raviart (m=1) bzw. Morley (m=2) FEM. Diese neuen Methoden berechnen direkte GLB für den m-Laplace-Operator, bei denen eine leicht überprüfbare Bedingung an die maximale Netzweite garantiert, dass der k-te diskrete Eigenwert eine untere Schranke für den k-ten Dirichlet-Eigenwert ist. Diese GLB-Eigenschaft und a priori Konvergenzraten werden für jede Raumdimension etabliert. Der neu entwickelte Ansatz erlaubt adaptive Netzverfeinerung, die für optimale Konvergenzraten auch bei nichtglatten Eigenfunktionen erforderlich ist. Die Überlegenheit der neuen adaptiven FEM wird durch eine Vielzahl repräsentativer numerischer Beispiele illustriert. Für die extra-stabilisierte GLB wird bewiesen, dass sie mit optimalen Raten gegen einen einfachen Eigenwert konvergiert, indem die Axiome der Adaptivität von Carstensen, Feischl, Page und Praetorius (Comput. Math. Appl., 67.6, 2014) sowie Carstensen und Rabus (SIAM J. Numer. Anal., 55.6, 2017) verallgemeinert werden. / Guaranteed lower eigenvalue bounds (GLB) for elliptic eigenvalue problems of partial differential equation are of high relevance in theory and praxis. Due to the Rayleigh-Ritz (or) min-max principle all conforming finite element methods (FEM) provide guaranteed upper eigenvalue bounds. A post-processing for nonconforming FEM of Carstensen and Gedicke (Math. Comp., 83.290, 2014) as well as Carstensen and Gallistl (Numer. Math., 126.1,2014) computes GLB. However, the maximal mesh-size enters as a global parameter in the eigenvalue bound and may cause significant underestimation for adaptive mesh-refinement. There are numerical examples, where this post-processing on locally refined meshes fails completely. Inspired by a recent skeletal method from Carstensen, Zhai, and Zhang (SIAM J. Numer. Anal., 58.1, 2020) this thesis presents on the one hand a modified hybrid high-order method (m=1) and on the other hand a general framework for an extra-stabilized nonconforming Crouzeix-Raviart (m=1) or Morley (m=2) FEM. These novel methods compute direct GLB for the m-Laplace operator in that a specific smallness assumption on the maximal mesh-size guarantees that the computed k-th discrete eigenvalue is a lower bound for the k-th Dirichlet eigenvalue. This GLB property as well as a priori convergence rates are established in any space dimension. The novel ansatz allows for adaptive mesh-refinement necessary to recover optimal convergence rates for non-smooth eigenfunctions. Striking numerical evidence indicates the superiority of the new adaptive eigensolvers. For the extra-stabilized nonconforming methods (a generalization of) known abstract arguments entitled as the axioms of adaptivity from Carstensen, Feischl, Page, and Praetorius (Comput. Math. Appl., 67.6, 2014) as well as Carstensen and Rabus (SIAM J. Numer. Anal., 55.6, 2017) allow to prove the convergence of the GLB towards a simple eigenvalue with optimal rates.

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Three mathematical models, two of primary alkaline battery cathode discharge, and one of primary alkaline battery discharge, are developed, presented, solved and investigated in this thesis. The primary aim of this work is to improve our understanding of the complex, interrelated and nonlinear processes that occur within primary alkaline batteries during discharge. We use perturbation techniques and Laplace transforms to analyse and simplify an existing model of primary alkaline battery cathode under galvanostatic discharge. The process highlights key phenomena, and removes those phenomena that have very little effect on discharge from the model. We find that electrolyte variation within Electrolytic Manganese Dioxide (EMD) particles is negligible, but proton diffusion within EMD crystals is important. The simplification process results in a significant reduction in the number of model equations, and greatly decreases the computational overhead of the numerical simulation software. In addition, the model results based on this simplified framework compare well with available experimental data. The second model of the primary alkaline battery cathode discharge simulates step potential electrochemical spectroscopy discharges, and is used to improve our understanding of the multi-reaction nature of the reduction of EMD. We find that a single-reaction framework is able to simulate multi-reaction behaviour through the use of a nonlinear ion-ion interaction term. The third model simulates the full primary alkaline battery system, and accounts for the precipitation of zinc oxide within the separator (and other regions), and subsequent internal short circuit through this phase. It was found that an internal short circuit is created at the beginning of discharge, and this self-discharge may be exacerbated by discharging the cell intermittently. We find that using a thicker separator paper is a very effective way of minimising self-discharge behaviour. The equations describing the three models are solved numerically in MATLABR, using three pieces of numerical simulation software. They provide a flexible and powerful set of primary alkaline battery discharge prediction tools, that leverage the simplified model framework, allowing them to be easily run on a desktop PC.

This dissertation is a contribution to the development of a unified model of continuum mechanics, describing both fluids and elastic solids as a general continua, with a simple material parameter choice being the distinction between inviscid or viscous fluid, or elastic solids or visco-elasto-plastic media. Additional physical effects such as surface tension, rate-dependent material failure and fatigue can be, and have been, included in the same formalism. The model extends a hyperelastic formulation of solid mechanics in Eulerian coordinates to fluid flows by means of stiff algebraic relaxation source terms. The governing equations are then solved by means of high order ADER Discontinuous Galerkin and Finite Volume schemes on fixed Cartesian meshes and on moving unstructured polygonal meshes with adaptive connectivity, the latter constructed and moved by means of a in- house Fortran library for the generation of high quality Delaunay and Voronoi meshes. Further, the thesis introduces a new family of exponential-type and semi- analytical time-integration methods for the stiff source terms governing friction and pressure relaxation in Baer-Nunziato compressible multiphase flows, as well as for relaxation in the unified model of continuum mechanics, associated with viscosity and plasticity, and heat conduction effects. Theoretical consideration about the model are also given, from the solution of weak hyperbolicity issues affecting some special cases of the governing equations, to the computation of accurate eigenvalue estimates, to the discussion of the geometrical structure of the equations and involution constraints of curl type, then enforced both via a GLM curl cleaning method, and by means of special involution-preserving discrete differential operators, implemented in a semi-implicit framework. Concerning applications to real-world problems, this thesis includes simulation ranging from low-Mach viscous two-phase flow, to shockwaves in compressible viscous flow on unstructured moving grids, to diffuse interface crack formation in solids.