Semicrystalline polymers are an important class of materials for their prevalence in today's markets and their desirable properties. These properties depend on the early stages of the polymer crystallization process where a crystal nucleates from the polymer melt. This nucleation process is conventionally understood via an extension of Classical Nucleation Theory to polymers (CNTP). However, recent experimental and simulation evidence points to nucleation mechanisms that do not agree with the predictions of CNTP. Specifically, these experiments suggest a previously unrecognized role of nematic phases in mediating the melt"“crystal transtion. To explain these observations, several new theories of nucleation alternate to CNTP have emerged in the literature, all of which suggest specific modifications to the free energy landscape (FEL) near-equilibrium. To address these theoretical controversies, this dissertation aimed to study the equilibrium phase behavior of polymers via Monte Carlo (MC) simulations. Simulating equilibrium phase behavior of polymer melts is not a trivial task due to the large free energy barriers involved. Throughout this research, we employed a combination of strategies to speed up these molecular simulations. First, we employed a domain decomposition to divide the simulation box into multiple independent simulations that execute independent MC trajectories in parallel. The novel GPU-accelerated MC algorithm successfully and accurately simulated the phase behavior of bead spring chains. Additionally, it sped up MC simulations of Lennard Jones chains by up to 10 times. In its current form, the GPU-accelerated algorithm did not achieve significant speedups to improve outcomes of simulating large polymer melts with detailed potentials. We recommended various strategies to improving the current algorithm. This reality motivated the use of biased MC simulations to study the phase behavior of polymers more expediently without the need for GPU acceleration. Specifically, the latter part of the Dissertation employed Wang Landau MC (WLMC) simulations to build phase diagrams and expanded ensemble density of states (EXEDOS) simulations to construct FELs. Phase diagrams from WLMC simulations divided volume-temperature space into melt, nematic and crystal phases. Then, FELs from EXEDOS simulations at equilibrium provided direct access to the relative stability and minimum free energy paths between coexistant states. By employing a two-dimensional EXEDOS sampling in both crystal and nematic order for hard bead semiflexible oligomers with a stepwise bending stiffness, we built FELs that show that the crystalline transition cooperatively and simultaneously formed crystal and nematic order. This nucleation mechanism was not in agreement with predictions from CNTP or newer theoretical formulations. To investigate the sensitivity of the phase behavior to the employed polymer model, we then employed WLMC simulations to build phase diagrams for a number of different polymer models to ascertain their impact on the resulting nucleation mechanism. We found that the phase behavior was sensitive to the form of the bending stiffness potential used. Chains with a stepwise bending stiffness yielded the previously mentioned cooperative and simultaneous crystal and nematic ordering. In contrast, chains with a harmonic bending stiffness potential crystallized via a two-step nucleation process, first forming a nematic phase that nucleates the crystal. The latter nucleation mechanism was in line with predictions from new theories of nucleation that incorporate the nematic phase as a precursor. Furthermore, we found that it is important to correct for excluded volume differences when comparing chains with soft and hard beads or chains with differing bending stiffnesses.

This thesis considers the stability and transition of incompressible boundary layers. In particular, the Falkner–Skan–Cooke boundary layer subject to a cylindrical surface roughness, and the Blasius boundary layer with applied localized suction are investigated. These flows are of great importance within the aviation industry, feature complex transition scenarios, and are strongly three-dimensional in nature. Consequently, no assumptions regarding homogeneity in any of the spatial directions are possible, and the stability of the flow is governed by an extensive three-dimensional eigenvalue problem. The stability of these flows is addressed by high-order direct numerical simulations using the spectral element method, in combination with a Krylov subspace projection method. Such techniques target the long-term behavior of the flow and can provide lower limits beyond which transition is unavoidable. The origin of the instabilities, as well as the mechanisms leading to transition in the aforementioned cases are studied and the findings are reported. Additionally, a novel method for computing the optimal forcing of a dynamical system is developed. This type of analysis provides valuable information about the frequencies and structures that cause the largest energy amplification in the system. The method is based on the inverse power method, and is discussed in the context of the one-dimensional Ginzburg–Landau equation and a two-dimensional flow case governed by the Navier–Stokes equations. / <p>QC 20151015</p>

No description available.

Nous nous intéressons dans cette thèse à la théorie cinétique et aux systèmes de particules dans le cadre des équations de Boltzmann et Landau. Premièrement, nous étudions la dérivation des équations cinétiques comme des limites de champ moyen des systèmes de particules, en utilisant le concept de propagation du chaos. Plus précisément, nous étudions les probabilités chaotiques sur l'espace de phase de ces systèmes de particules : la sphère de Boltzmann, qui correspond à l'espace de phase d'un système de particules qui évolue conservant le moment et l'énergie ; et la sphère de Kac, correspondant à un système de particules qui conserve seulement l'énergie. Ensuite, nous nous intéressons à la propagation du chaos, avec des estimations quantitatives et uniforme en temps, pour les équations de Boltzmann et Landau. Deuxièmement, nous étudions le comportement asymptotique en temps grand des solutions de l'équation de Landau. / This thesis is concerned with kinetic theory and many-particle systems in the setting of Boltzmann and Landau equations. Firstly, we study the derivation of kinetic equation as mean field limits of many-particle systems, using the concept of propagation of chaos. More precisely, we study chaotic probabilities on the phase space of such particle systems : the Boltzmann's sphere, which corresponds to the phase space of a many-particle system undergoing a dynamics that conserves momentum and energy ; and the Kac's sphere, which corresponds to the energy conservation only. Then we are concerned with the propagation of chaos, with quantitative and uniform in time estimates, for Boltzmann and Landau equations. Secondly, we study the long-time behaviour of solutions to the Landau equation.

No description available.

Made available in DSpace on 2015-05-14T12:14:06Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 1577961 bytes, checksum: c71d976d783495df566e0fa6baadf8ca (MD5) Previous issue date: 2009-08-06 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES / We start this work studying the appearance of geometric quantum phases as in the relativistic as in the non-relativistic quantum dynamics of a neutral particle with permanent magnetic and electric dipole moment which interacts with external electric and magnetic fields in the presence of linear topological defects. We describe the linear topological defects using the approach proposed by Katanaev and Volovich, where the topological defects in solids are described by line elements which are solutions of the Einstein's equations in the context of general relativity. We also analyze the in uence of non-inertial effects in the quantum dynamics of a neutral particle using two distinct reference frames for the observers: one is the Fermi-Walker reference frame and another is a rotating frame. As a result, we shall see that the difference between these two reference frames is in the presence/absence of dragging effects of the spacetime which makes its in uence on the phase shift of the wave function of the neutral particle. In the following, we shall use our study of geometric quantum phases to make an application on the Holonomic Quantum Computation, where we shall show a new approach to implement the Holonomic Quantum Computation via the interaction between the dipole moments of the neutral particle and external fields and the presence of linear topological defects. Another applications for the Holonomic Quantum Computation is based in the structure of the topological defects in graphene layers. In the presence of topological defects, a graphene layer shows two distinct phase shifts: one comes from the mix of Fermi points while the other phase shift comes from the topology of the defect. To provide a geometric description for each phase shift in the graphene layer, we use the Kaluza-Klein theory where we establish that the extra dimension describes the Fermi points in the graphene layer. Hence, we can implement the Holonomic Quantum Computation through the possibility to build cones and anticones of graphite in such way we can control the quantum uxes in graphene layers. In the last part of this work, we study the Landau quantization for neutral particles as in the relativistic dynamics and non-relativistic dynamics. In the non-relativistic dynamics, we study the Landau quantization in the presence of topological defects as in an inertial as in a non-inertial reference frame. In the relativistic quantum dynamics, we start our study with the Landau quantization in the Minkowisky considering two different gauge fields. At the end, we study the relativistic Landau quantization for neutral particles in the Cosmic Dislocation spacetime. / Neste trabalho estudamos inicialmente o surgimento de fases geometricas nas dinâmicas quânticas relativística e não-relativística de uma partícula neutra que possui momento de dipolo magnético e elétrico permanente interagindo com campos elétricos e magnéticos externos na presença de defeitos topológicos lineares. Para descrevermos defeitos topológicos lineares usamos a aproximação proposta por Katanaev e Volovich, onde defeitos lineares em sólidos são descritos por elementos de linha que são soluções das equações de Einstein no contexto da relatividade geral. Analisamos também a inuência de efeitos não-inerciais na dinâmica quântica de uma partícula neutra em dois tipos distintos de referenciais para os observadores: um é o referencial de Fermi-Walker e outro é um referencial girante. Vemos que a diferença entre dois referenciais está na presença/ausência de efeitos de arrasto do espaço-tempo que irá influenciar diretamente na mudança de fase na funçãao de onda da partícula neutra. Em seguida, usamos nosso estudo de fases geométricas para fazer aplicações na Computação Quântica Holonômica onde mostramos uma nova maneira de implementar a Computação Quântica Holonômica através da interação entre momentos de dipolo e campos externos e pela presença de defeitos topológicos lineares. Outra aplicação para a Computação Quântica Holonômica está baseada na estrutura de defeitos topológicos em um material chamado grafeno. Na presença de defeitos topológicos lineares, esse material apresenta duas fases quânticas de origens distintas: uma da mistura dos pontos de Fermi e outra da topologia do defeito. Para dar uma descrição geométrica para a origem de cada fase no grafeno usamos a Teoria de Kaluza-Klein, onde a dimensão extra sugerida por esta teoria descreve os pontos de Fermi no grafeno. Portanto, a implementação da Computação Quântica Holonômica no grafeno está baseada na possibilidade de construir cones e anticones de grafite de tal maneira que se possa controlar os fluxos quânticos no grafeno. Na última parte deste trabalho estudamos a quantização de Landau para partículas neutras tanto na dinâmica não-relativística quanto na dinâmica relativística. Na dinâmica não-relativítica, estudamos a quantização de Landau na presença de defeitos em um referecial inercial e, em seguida, em um referencial nãoo-inercial. Na dinâmica relativística, estudamos inicialmente a quantização de Landau no espaço-tempo plano em duas configurações de campos diferentes. Por fim, estudamos a quantização de Landau relativística para partículas neutras no espaço-tempo da deslocação cósmica.

Cette thèse est centrée sur l’étude d’équations issues de la théorie cinétique des gaz. Dans tous les problèmes qui y sont explorés, une analyse des problèmes linéaires ou linéarisés associés est réalisée d’un point de vue spectral et du point de vue des semi-groupes. A cela s’ajoute une analyse de la stabilité non linéaire lorsque le modèle est non linéaire. Plus précisément, dans une première partie, nous nous intéressons aux équations de Fokker-Planck fractionnaire et Boltzmann sans cut-off homogène en espace et nous prouvons un retour vers l’équilibre des solutions de ces équations avec un taux exponentiel dans des espaces de type L1 à poids polynomial. Concernant l’équation de Landau inhomogène en espace, nous développons une théorie de Cauchy de solutions perturbatives dans des espaces de type L2 avec différents poids (polynomiaux ou exponentiels) et nous prouvons également la stabilité exponentielle de ces solutions.Nous démontrons ensuite pour l’équation de Boltzmann inélastique inhomogène avec terme diffusif le même type de résultat dans des espaces L1 à poids polynomial dans un régime de faible inélasticité. Pour finir, nous étudions dans un cadre général et uniforme des modèles qui convergent vers l’équation de Fokker-Planck du point de vue de l’analyse spectrale et des semi-groupes. / The topic of this thesis is the study of models coming from kinetic theory. In all the problems that are addressed, the associated linear or linearized problem is analyzed from a spectral point of view and from the point of view of semigroups. Tothat, we add the study of the nonlinear stability when the equation is nonlinear. More precisely, to begin with, we treat the problem of trend to equilibrium for the fractional Fokker-Planck and Boltzmann without cut-off equations, proving an exponential decay to equilibrium in spaces of type L1 with polynomial weights. Concerning the inhomogeneous Landau equation, we develop a Cauchy theory of perturbative solutions in spaces of type L2 with various weights such as polynomial and exponential weights and we also prove the exponential stability of these solutions. Then, we prove similar results for the inhomogeneous inelastic diffusively driven Boltzmann equation in a small inelasticity regime in L1 spaces with polynomial weights. Finally, we study in the same and uniform framework from the spectral analysis point of view with a semigroup approach several Fokker-Planck equations which converge towards the classical one.

Dans cette thèse, nous étudions certaines équations différentielles partielles avec mécanisme dissipatif, telles que l'équation de Boltzmann, l'équation de Landau et certains systèmes hyperboliques symétriques avec type de dissipation. L'existence globale de solutions ou les taux de dégradation optimaux des solutions pour ces systèmes sont envisagées dans les espaces de Sobolev ou de Besov. Les propriétés de lissage des solutions sont également étudiées. Dans cette thèse, nous prouvons principalement les quatre suivants résultats, voir les chapitres 3-6 pour plus de détails. Pour le premier résultat, nous étudions le problème de Cauchy pour le non linéaire inhomogène équation de Landau avec des molécules Maxwelliennes (= 0). Voir des résultats connus pour l'équation de Boltzmann et l'équation de Landau, leur existence globale de solutions est principalement prouvée dans certains espaces de Sobolev (pondérés) et nécessite un indice de régularité élevé, voir Guo [62], une série d'oeuvres d'Alexander Morimoto-Ukai-Xu-Yang [5, 6, 7, 9] et des références à ce sujet. Récemment, Duan-Liu-Xu [52] et Morimoto-Sakamoto [145] ont obtenu les résultats de l'existence globale de solutions à l'équation de Boltzmann dans l'espace critique de Besov. Motivés par leurs oeuvres, nous établissons l'existence globale de la solution dans des espaces de Besov spatialement critiques dans le cadre de perturbation. Précisément, si le datum initial est une petite perturbation de la distribution d'équilibre dans l'espace Chemin-Lerner eL 2v (B3=2 2;1 ), alors le problème de Cauchy de Landau admet qu'une solution globale appartient à eL 1t eL 2v (B3=2 2;1 ). Notre résultat améliore le résultat dans [62] et étend le résultat d'existence globale de l'équation de Boltzmann dans [52, 145] à l'équation de Landau. Deuxièmement, nous considérons le problème de Cauchy pour l'équation de Kac non-coupée spatialement inhomogène. Lerner-Morimoto-Pravda-Starov-Xu a considéré l'équation de Kac non-coupée spatialement inhomogène dans les espaces de Sobolev et a montré que le problème de Cauchy pour la fluctuation autour de la distribution maxwellienne admise S 1+ 1 2s 1+ 1 2s Propriétés de régularité Gelfand-Shilov par rapport à la variable de vélocité et propriétés de régularisation G1+ 1 2s Gevrey à la variable de position. Et les auteurs ont supposé qu'il restait encore à déterminer si les indices de régularité 1 + 1 2s étaient nets ou non. Dans cette thèse, si la donnée initiale appartient à l'espace de Besov spatialement critique, nous pouvons prouver que l'équation de Kac inhomogène est bien posée dans un cadre de perturbation. De plus, il est montré que la solution bénéficie des propriétés de régularisation de Gelfand-Shilov en ce qui concerne la variable de vitesse et des propriétés de régularisation de Gevrey en ce qui concerne la variable de position. Dans notre thèse, l'indice de régularité de Gelfand-Shilov est amélioré pour être optimal. Et ce résultat est le premier qui présente un effet de lissage pour l'équation cinétique dans les espaces de Besov. A propos du troisième résultat, nous considérons les équations de Navier-Stokes-Maxwell compressibles apparaissant dans la physique des plasmas, qui est un exemple concret de systèmes composites hyperboliques-paraboliques à dissipation non symétrique. On observe que le problème de Cauchy pour les équations de Navier-Stokes-Maxwell admet le mécanisme dissipatif de type perte de régularité. Par conséquent, une régularité plus élevée est généralement nécessaire pour obtenir le taux de dégradation optimal de L1(R3)-L2(R3) type, en comparaison avec cela pour l'existence globale dans le temps de solutions lisses. / In this thesis, we study some kinetic equations and some partial differential equations with dissipative mechanism, such as Boltzmann equation, Landau equation and some non-symmetric hyperbolic systems with dissipation type. Global existence of solutions or optimal decay rates of solutions for these systems are considered in Sobolev spaces or Besov spaces. Also the smoothing properties of solutions are studied. In this thesis, we mainly prove the following four results, see Chapters 3-6 for more details. For the _rst result, we investigate the Cauchy problem for the inhomogeneous nonlinear Landau equation with Maxwellian molecules ( = 0). See from some known results for Boltzmann equation and Landau equation, their global existence of solutions are mainly proved in some (weighted) Sobolev spaces and require a high regularity index, see Guo [62], a series works of Alexandre-Morimoto-Ukai-Xu-Yang [5, 6, 7, 9] and references therein. Recently, Duan-Liu-Xu [52] and Morimoto-Sakamoto [145] obtained the global existence results of solutions to the Boltzmann equation in critical Besov spaces. Motivated by their works, we establish the global existence of solutions for Landau equation in spatially critical Besov spaces in perturbation framework. Precisely, if the initial datum is a small perturbation of the equilibrium distribution in the Chemin-Lerner space eL 2v (B3=2 2;1 ), then the Cauchy problem of Landau equation admits a global solution belongs to eL 1t eL 2v (B3=2 2;1 ). Our results improve the result in [62] and extend the global existence result for Boltzmann equation in [52, 145] to Landau equation. Secondly, we consider the Cauchy problem for the spatially nhomogeneous non-cuto_ Kac equation. Lerner-Morimoto-Pravda-Starov-Xu [117] considered the spatially inhomogeneous non-cuto_ Kac equation in Sobolev spaces and showed that the Cauchy problem for the uctuation around the Maxwellian distribution admitted S 1+ 1 2s 1+ 1 2s Gelfand-Shilov regularity properties with respect to the velocity variable and G1+ 1 2s Gevrey regularizing properties with respect to the position variable. And the authors conjectured that it remained still open to determine whether the regularity indices 1+ 1 2s is sharp or not. In this thesis, if the initial datum belongs to the spatially critical Besov space eL 2v (B1=2 2;1 ), we prove the well-posedness to the inhomogeneous Kac equation under a perturbation framework. Furthermore, it is shown that the weak solution enjoys S 3s+1 2s(s+1) 3s+1 2s(s+1) Gelfand-Shilov regularizing properties with respect to the velocity variableand G1+ 1 2s Gevrey regularizing properties with respect to the position variable. In our results, the Gelfand-Shilov regularity index is improved to be optimal. And this result is the _rst one that exhibits smoothing e_ect for the kinetic equation in Besov spaces. About the third result, we consider compressible Navier-Stokes-Maxwell equations arising in plasmas physics, which is a concrete example of hyperbolic-parabolic composite systems with non-symmetric dissipation. It is observed that the Cauchy problem for Navier-Stokes-Maxwell equations admits the dissipative mechanism of regularity-loss type. Consequently, extra higher regularity is usually needed to obtain the optimal decay rate of L1(R3)-L2(R3) type, in comparison with that for the global-in-time existence of smooth solutions.

Ziel dieser Arbeit ist zunächst die Entwicklung einer Vergleichsgrundlage, auf Basis derer Algorithmen zur Berechnung der Zustandsdichte verglichen werden können. Darauf aufbauend wird ein bestehendes übergangsmatrixbasiertes Verfahren für das großkanonisch Ensemble um ein neues Auswerteverfahren erweitert. Dazu werden numerische Untersuchungen verschiedener Monte-Carlo-Algorithmen zur Berechnung der Zustandsdichte durchgeführt. Das Hauptaugenmerk liegt dabei auf Verfahren, die auf Übergangsmatrizen basieren, sowie auf dem Verfahren von Wang und Landau. Im ersten Teil der Forschungsarbeit wird ein umfassender Überblick über Monte-Carlo-Methoden und Auswerteverfahren zur Bestimmung der Zustandsdichte sowie über verwandte Verfahren gegeben. Außerdem werden verschiedene Methoden zur Berechnung der Zustandsdichte aus Übergangsmatrizen vorgestellt und diskutiert. Im zweiten Teil der Arbeit wird eine neue Vergleichsgrundlage für Algorithmen zur Bestimmung der Zustandsdichte erarbeitet. Dazu wird ein neues Modellsystem entwickelt, an dem verschiedene Parameter frei gewählt werden können und für das die exakte Zustandsdichte sowie die exakte Übergangsmatrix bekannt sind. Anschließend werden zwei weitere Systeme diskutiert für welche zumindest die exakte Zustandsdichte bekannt ist: das Ising Modell und das Lennard-Jones System. Der dritte Teil der Arbeit beschäftigt sich mit numerischen Untersuchungen an einer Auswahl der vorgestellten Verfahren. Auf Basis der entwickelten Vergleichsgrundlage wird der Einfluss verschiedener Parameter auf die Qualität der berechneten Zustandsdichte quantitativ bestimmt. Es wird gezeigt, dass Übergangsmatrizen in Simulationen mit Wang-Landau-Verfahren eine wesentlich bessere Zustandsdichte liefern als das Verfahren selbst. Anschließend werden die gewonnenen Erkenntnisse genutzt um ein neues Verfahren zu entwickeln mit welchem die Zustandsdichte mittels Minimierung der Abweichungen des detaillierten Gleichgewichts aus großen, dünnbesetzten Übergangsmatrizen gewonnen werden kann. Im Anschluss wird ein Lennard-Jones-System im großkanonischen Ensemble untersucht. Es wird gezeigt, dass durch das neue Verfahren Zustandsdichte und Dampfdruckkurve bestimmt werden können, welche qualitativ mit Referenzdaten übereinstimmen.

Sr₃Ru₂O₇ is a quasi-two-dimensional metal and has a paramagnetic ground state that is heavily renormalised by electron-electron correlations and magnetic exchange interactions. Inextricably linked to this renormalisation is the metamagnetism of Sr₃Ru₂O₇ - a rapid rise in uniform magnetisation over a narrow range of applied magnetic field. Knowledge of the zero-field physics is essential to any description of the metamagnetism. Light may be shed on the enigmatic ground state of Sr₃Ru₂O₇ by doping the crystal lattice with foreign cations: this is the primary purpose of the original research referred to in this thesis, in which studies of some of the electronic properties of crystals of cation-doped Sr₃Ru₂O₇ are reported. Single crystals of Sr₃(Ru[subscript(1-x)]Ti[subscript(x)])₂O₇ and Sr₃(Ru[subscript(1-x)]Cr[subscript(x)])₂O₇ have been synthesised in an image furnace and some of the properties of these crystals have been measured. Evidence that indicates the emergence of a spin density wave as a function of Ti-doping in Sr₃(Ru[subscript(1-x)]Ti[subscript(x)])₂O₇ is presented. Time-dependent magnetic irreversibility has been observed in samples of Sr₃(Ru[subscript(1-x)]Cr[subscript(x)])₂O₇, thus hinting at the involvement of the RKKY mechanism in these materials. Regarding cation doping out of the conducting RuO₂ planes, samples of (Sr[subscript(1-y)]La[subscript(y)])₃Ru₂O₇ have been grown and investigated. Both the Sommerfeld coefficient and the Fermi liquid A coefficient of (Sr[subscript(1-y)]La[subscript(y)])₃Ru₂O₇ are found to decrease as a function of y (0 ≤ y ≤ 0.02); these observations point towards a reduction in the thermodynamic mass of the Landau quasiparticles. Results from magnetoresistance and magnetisation measurements indicate that the metamagnetism of the (Sr[subscript(1-y)]La[subscript(y)])₃Ru₂O₇ series probably cannot be explained by a rigid band-shift model. Also, some aspects of these data imply that the metamagnetism cannot be fully accounted for by a spin fluctuation extension to the Ginzburg-Landau theory of uniform magnetisation.