Consideramos dois tópicos distintos relacionados a modelos clássicos da mecânica estatísticas de equilíbrio. O primeiro constitui-se na análise de equação parabólicas semi-lineares associadas à transformação de grupo de renormalização para o gás de Coulomb hierárquico bidimensional e o gás dipolos hierárquicos em dimensão d>1 após tomarmos um limite apropriado (limite L 1 do tamanho do bloco). O outro tópico estudado foi a construção de uma função majorante (, z) para a pressão termodinâmica de um gás formado por partículas interagentes com atividade z e temperatura -1, cuja interação entre dois corpos pode ser decomposta em escalas como um potencial estável. Somos capazes de demonstrar que o problema de valor inicial dado pela equação do gás de Coulomb está bem definido (existência, unicidade e dependência contínua das soluções) em um espaço funcional adequado e a solução converge assintoticamente para uma das infinitas contáveis soluções de equilíbrio. Quanto ao gás de dipolos, embora não tenhamos conseguido provar a existência e unicidade das soluções, garantimos que a única solução estacionária limitada inferiormente é a trivial nula, que é uma solução estável. Ao menos no caso dos modelos hierárquicos, os resultados obtidos permitem dar uma resposta definitiva à conjectura de Gallavotti e Nicolò sobre uma sequência infinita de transições de fase. A função majorante é construída como a solução de uma equação diferencial parcial quase-linear de primeira ordem. Através da do método das características relacionamos a solução (majorante) à função W de Lambert cuja expansão em série possui uma singularidade originada pelo corte que a função W possui no plano complexo. A descrição da função majorante como uma função W possui no plano complexo. A descrição da função majorante como uma função W permite uma melhora nas estimativas de raio de convergência para série de Mayer para pressão. / We have considered in this thesis two distinct topics related to classic models in equilibrium statistical mechanics. The first one is the analysis of semilinear parabolic partial differential equations given by a suitable limit (size of block L 1) in the renormalization group for the dipole gas in any dimension d>1. The other topic is the construction of a majorant function (, z) for the thermodynamic -1 whose potential admits a scale decomposition in terms of some stable potential. We are capable to demonstrate the well-posedness (existence, uniqueness and continuous dependence of solutions) for Coulomb gas equations and the global asymptotic convergence of the flow to one of its countably many equilibrium solutions. The dipole gas equations are technically more difficult and lack the results weve achieved in Coulomb gas but, despite its difficulties, we can establish the uniqueness of the trivial solution as a equilibrium ane and its stabilish. At least for hierarchical models, the established results give a definite answer to Gallovotti and Niclolòs conjecture of na infinite of phase transitions. The majorant function is constructed as the solution of a first order quase-linear partial differential equation. By means of the characteristics method we are able to relate its solution (the majorant) to Lamberts W-function whose series expansion possess a singularity given by W-function allows better estimates for Mayer series convergence.

La thèse est divisée en deux parties, correspondantes aux deux sujets principaux de mon travail de thèse.Dans la première partie, on introduit les systèmes avec interactions à longue portée, dont les plasmas et les systèmes auto-gravitants. On résume les caractéristiques bien connues des systèmes isolés, en se focalisant sur la relaxation à l'équilibre. Ensuite, on considère les systèmes avec interactions à longue portée forcées hors d'équilibre et on généralise la théorie cinétique des systèmes isolés à des systèmes hors d'équilibre. Notre travail présentera les généralisations pour décrire les écoulements géophysiques et la turbulence bidimensionelle.La deuxième partie de la thèse traite des propriétés d'équilibre des systèmes Hamiltoniens utilisant les techniques des paysages énergétiques. On résume plusieurs résultats récents et on les applique à des systèmes avec interactions à longue et à courte portée. L'objectif principal de ce travail est l'étude de modèles avec un paysage énergétique beaucoup plus compliqué que ceux étudiés dans la littérature. Dans le cas de modéles O(n) ferromagnétiques, notre analyse a dévoilé une ressemblance surprenante entre l'énergie critique du modèle d'Ising et celle des autres modèles O(n). Une généralisation du formalisme de Stillinger et Weber est discutée. / The thesis is divided in two parts, corresponding to the two main subjects on which I have worked during my PhD. In the first Part, we introduce many-body long-range interacting systems, such as plasma and self-gravitating systems. We first review the well known properties of isolated systems, which show peculiar behaviors both for what concern the equilibrium and the relaxation to equilibrium. We then consider long-range systems driven away from equilibrium and we show how the techniques developed for isolated systems can be extended to describe these situations. Generalizations to describe simplified models relevant for geophysical flows and two-dimensional turbulence are also discussed. Our work stands at the edge between the study of long-range interacting systems and the study of non-equilibrium systems.The second part of the thesis is devoted to the study of equilibrium properties of Hamiltonian systems with energy landscape techniques. A number of recent results is reviewed and applied to long and short-range interacting systems. One of the scope of my work was to study models whose energy landscape is much more complicated than what previously done. In the case of ferromagnetic short-range O(n) models on hypercubic lattices, our analysis unveiled a striking similarity between the critical energies of the Ising model and the O(n) models defined on the same lattice with the same interaction matrix. Generalizations of the Stillinger and Weber formalism are discussed as preliminary results and future perspectives.

Comment les cellules eucaryotes remodèlent constamment leur espace intracellulaire est l'un des phénomènes auto-organisés les plus étonnants dans la nature. Pour ce faire, ces cellules exploitent la diffusion brownienne des macromolécules et cargos sur de petites échelles d’espace combinée avec des phénomènes de transport actif le long des filaments du cytosquelette entraînées par des protéines motrices.Malgré l'effort important de la communauté physico-mathématique sur ces problématiques biologiques, il est encore très difficile de rationaliser le mouvement des organites (et en général de la matière) à l'intérieur de la cellule.Dans cette thèse, nous abordons ce problème en généralisant l'analyse théorique d'un modèle physico-mathématique paradigmatique du transport hors-équilibre de protéines motrices (appelé TASEP) afin d'étudier l'impact d'un volume fini et d’une concentration finie de moteurs sur leur distribution dans le cytosol et le long du cytosquelette. En particulier, cela nécessite d'inventer une nouvelle méthodologie afin de résoudre ce problème où le mouvement de diffusion des moteurs dans le cytoplasme est couplé avec le transport collectif et dirigé de ces mêmes moteurs le long d'un ou plusieurs filaments du cytosquelette. De nouveaux phénomènes et régimes intéressants apparaissent par rapport aux études récentes apparus dans la littérature. En outre, la méthodologie développée ici, permet une analyse rapide et efficace des comportements de ces systèmes complexes pour lesquels la simulation numérique peut être longue en temps.La thèse est organisée comme suit. Le premier chapitre est consacré à l’introduction au sujet et à la définition des notions biologiques et physiques nécessaires pour le travail de recherche présenté ensuite.Le deuxième chapitre aborde une solution approchée pour le cas de transport réalisé sur un seul filament cytosquelettique plongé dans le cytosol, où le volume fini et la concentration finie de moteurs modifient qualitativement et quantitativement les diagrammes de phase décrivant la densité moyenne et le flux de moteurs le long du filament. Nous discutons ensuite les conditions physiques pour lesquels cette solution approchée n’est plus valable. Pour surmonter cette difficulté, dans le chapitre trois, nous décrivons une nouvelle méthode, inspirée par la « méthode des images » pour calculer les solutions de l'équation de Poisson en électrostatique, qui permet pour la première fois (à notre connaissance) de calculer analytiquement la distribution de moteurs qui diffusent en volume, c.à.d. le cytosol, sans aucune hypothèse d’approximation. En particulier, le procédé peut être facilement généralisé à tout type de distribution ou réseau de filaments et à plusieurs mécanismes de transport collectif le long des filaments. Cela permet d’explorer ainsi des régimes et des phénomènes nouveaux qui peuvent difficilement être étudiées par des simulations stochastiques en raison de la complexité des processus et de l'extension spatiale du système. Le chapitre quatre se concentre sur cette méthodologie innovante de calcul. Le chapitre cinq discute d’une variété de problèmes ouverts ainsi que d’ouvertures liées au thème étudié. Nous terminons cette thèse avec des conclusions générales se concentrant sur les implications physiques, biophysiques et biologiques de l’étude effectué.Les nombreux résultats obtenus ont un impact sur notre compréhension générale des processus de transport complexe, collectif et non-linéaire dans des phénomènes et situations où les moteurs peuvent se déplacer parmi des espaces avec des différentes dimensions physiques, avec des implications intéressantes pour la biologie, la mécanique statistique des systèmes hors-équilibre thermodynamique, de la théorie physico-mathématique du trafic et de la logistique. / How cells constantly remodel their intracellular space is one of the most astonishing self-organized phenomena in Nature. In order to do that, eukaryotic cells exploit the Brownian diffusion of macromolecules or organelles on small scales combined with active transport phenomena along cytoskeletal filament driven by motor proteins. Despite the important effort in the physico-mathematical community working on these biological issues, it is still very difficult to rationalize the motion of organelles (and in general of matter) inside the cell. In this thesis, we approach this problem by generalizing the theoretical analysis of a paradigmatic physico-mathematical model of non-equilibrium transport of motor proteins (called TASEP) to study the impact that a finite volume and a finite concentration of transporters have on their distribution in the cytosol and along the cytoskeleton. In particular, this requires inventing a new methodology in order to solve the problem where diffusive motion or transporters in the cytoplasm is coupled with directed collective transport along one or many cytoskeletal filaments. New interesting phenomena and regimes appear with respect to recent studies in literature. Moreover, the methodology developed so far, allow a fast and efficient investigation of complex systems behaviors for which numerical simulation can result very time consuming.The thesis is organized as follows. The first chapter is dedicated to an introduction on the topic and to the definition of biological and physical notions necessary for the research work presented. The second chapter tackles an approximate solution for the case of directed transport on a single cytoskeletal filament embedded in the cytosol, where the finite volume and the finite concentration of particles modify qualitatively and quantitatively the phase diagrams describing the average density and flux of transporters along the filament. We then discuss the physical conditions for which this approximated solution is no more valid. In order to overcome this difficulty, in chapter three we describe a novel method, inspired by the “images-method” to compute solutions of the Poisson equation in electrostatics, which allows for the first time (at our knowledge) to compute analytically the distribution of transporters in volume, i.e. the cytosol, without any approximated assumption. Importantly, the method can be easily generalized to any kind distribution or network of filaments and to other mechanisms of collective transport along the filaments. This makes possible to explore stationary regimes and new phenomena that can be hardly studied by stochastic simulations due to the complexity of the processes and the spatial extension of the system. Chapter four focuses on the innovative methodology of computation. Chapter five discusses miscellanea of problems and openings related to the topic studied. We end this thesis with general conclusions focusing on physical, biophysical and biological implications.The various results obtained have an impact on our general understanding on complex, collective and non-linear transport processes in situations and phenomena where transporters can move in spaces with different physical dimensions with interesting implications for biology, non-equilibrium statistical mechanics and the physico-mathematical theory of traffic and logistics.

Orientador: Marcus Aloizio Martinez de Aguiar / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin / Made available in DSpace on 2018-08-06T21:05:02Z (GMT). No. of bitstreams: 1 Bonanca_MarcusViniciusSegantini_D.pdf: 10284922 bytes, checksum: 28ea976c05e0eadcda732211e40afb25 (MD5) Previous issue date: 2006 / Resumo: Neste trabalho, estudamos de que maneira e sob que condições um sistema caótico com apenas dois graus de liberdade produz efeitos irreversíveis como dissipação, termalização e, do ponto de vista quântico, perda de coerência em um sistema simples a ele acoplado. Na formulação clássica do problema, descrevemos analiticamente o comportamento do fluxo de energia em Resposta Linear e apontamos o ingrediente talvez principal que um sistema caótico possui para causar irreversibilidade: correlações que decaem exponencialmente. Mostramos que é possível descrever o equilíbrio assintótico inclusive com uma temperatura, o que é não-intuitivo em se tratando de sistemas pequenos. Esse último resultado completa o paralelo entre o movimento Browniano usual e o modelo proposto. Formulamos o problema do ponto de vista quântico via o formalismo de Funcionais de Influência. Mostramos que este formalismo é mesmo adequado pois a influência do sistema caótico é descrita pelas contrapartidas quânticas das mesmas funções que encontramos na Resposta Linear clássica. Calculamos semiclassicamente essas funções e mostramos que os termos em mais baixa ordem da aproximação semiclássica evoluem conforme a dinâmica clássica caótica. As escalas de tempo da análise clássica se mostram fundamentais para a resolução dos cálculos assim como a análise semiclássica das funções de correlação. Mostramos que efeitos de dissipação e perda de coerência, no contexto quântico, são possíveis devido ao caráter caótico do sistema / Abstract: We study here how and under which conditions a chaotic system with only two degrees of freedom can produce irreversible phenomena such as dissipation, thermalization and, from the quantum point of view, decoherence in a simple system coupled to it. In the classical formulation of the problem, we describe analytically the behavior of the energy ux in Linear Response regime and we point the main ingredient for a chaotic system to produce irreversible effects: correlations with exponential decay. We show that it is possible to describe the asymptotic equilibrium even with a temperature, which seems to be a counter intuitive result for systems with few degrees of freedom. We formulate the problem from the quantum point of view using In uence Functionals approach. We show the formalism is very adequate since the chaotic system in uence is described by quantum analogues of the same functions we obtain in the Linear Response approach to the classical problem. We calculate those functions semiclassically and we show the lowest order terms of the semiclassical approximation evolve as given by classical chaotic dynamics. The time scales of the classical analysis are shown to be very important for the resolution of the quantum problem as well as the semiclassical analysis of the correlation functions. We show that dissipative and decoherence effects, in the quantum regime, are possible due to the chaotic dynamics of the system / Doutorado / Física Estatistica e Termodinamica / Doutor em Ciências

Consideramos dois tópicos distintos relacionados a modelos clássicos da mecânica estatísticas de equilíbrio. O primeiro constitui-se na análise de equação parabólicas semi-lineares associadas à transformação de grupo de renormalização para o gás de Coulomb hierárquico bidimensional e o gás dipolos hierárquicos em dimensão d>1 após tomarmos um limite apropriado (limite L 1 do tamanho do bloco). O outro tópico estudado foi a construção de uma função majorante (, z) para a pressão termodinâmica de um gás formado por partículas interagentes com atividade z e temperatura -1, cuja interação entre dois corpos pode ser decomposta em escalas como um potencial estável. Somos capazes de demonstrar que o problema de valor inicial dado pela equação do gás de Coulomb está bem definido (existência, unicidade e dependência contínua das soluções) em um espaço funcional adequado e a solução converge assintoticamente para uma das infinitas contáveis soluções de equilíbrio. Quanto ao gás de dipolos, embora não tenhamos conseguido provar a existência e unicidade das soluções, garantimos que a única solução estacionária limitada inferiormente é a trivial nula, que é uma solução estável. Ao menos no caso dos modelos hierárquicos, os resultados obtidos permitem dar uma resposta definitiva à conjectura de Gallavotti e Nicolò sobre uma sequência infinita de transições de fase. A função majorante é construída como a solução de uma equação diferencial parcial quase-linear de primeira ordem. Através da do método das características relacionamos a solução (majorante) à função W de Lambert cuja expansão em série possui uma singularidade originada pelo corte que a função W possui no plano complexo. A descrição da função majorante como uma função W possui no plano complexo. A descrição da função majorante como uma função W permite uma melhora nas estimativas de raio de convergência para série de Mayer para pressão. / We have considered in this thesis two distinct topics related to classic models in equilibrium statistical mechanics. The first one is the analysis of semilinear parabolic partial differential equations given by a suitable limit (size of block L 1) in the renormalization group for the dipole gas in any dimension d>1. The other topic is the construction of a majorant function (, z) for the thermodynamic -1 whose potential admits a scale decomposition in terms of some stable potential. We are capable to demonstrate the well-posedness (existence, uniqueness and continuous dependence of solutions) for Coulomb gas equations and the global asymptotic convergence of the flow to one of its countably many equilibrium solutions. The dipole gas equations are technically more difficult and lack the results weve achieved in Coulomb gas but, despite its difficulties, we can establish the uniqueness of the trivial solution as a equilibrium ane and its stabilish. At least for hierarchical models, the established results give a definite answer to Gallovotti and Niclolòs conjecture of na infinite of phase transitions. The majorant function is constructed as the solution of a first order quase-linear partial differential equation. By means of the characteristics method we are able to relate its solution (the majorant) to Lamberts W-function whose series expansion possess a singularity given by W-function allows better estimates for Mayer series convergence.

Au cours des vingt dernières années, le formalisme en mécanique statistique permettant de décrire des états loin de l’équilibre s’est beaucoup développé. Cependant, les réalisations expérimentales permettant de tester les résultats, et leur robustesse lorsque le système s’éloigne des hypothèses dans le cadre desquelles ils sont établis, sont peu nombreuses et récentes. Partant de ce constat, nous proposons de considérer des systèmes macroscopiques qui permettent un bon contrôle des paramètres expérimentaux. Nous rapportons principalement l’étude de deux systèmes dissipatifs maintenus dans un état stationnaire.D’une part, nous étudions la dynamique d’une bille seule rebondissant à la verticale d’une surface vibrée. Nous considérons tout particulièrement les propriétés des échanges d’énergie entre la particule (la bille) et le thermostat (la surface vibrée) : propriétés statistiques, écart à la situation d’équilibre, réversibilité. D’autre part, nous considérons les propriétés d’un gaz granulaire maintenu dans un état stationnaire sondées au moyen des fluctuations de la position angulaire d’une pale plongée dans le système. Nous avons vérifions ainsi que certaines prédictions théoriques destinées à la description de systèmes non dissipatifs restent encore valables dans ce système dissipatif : théorème de fluctuations, théorème de fluctuation-dissipation, etc.L’utilisation de deux dispositifs expérimentaux couplés, nous permet, de plus, de discuter des échanges d’énergie entre des systèmes maintenus dans des conditions expérimentales différentes, température ou densité, en particulier dans la limite des gaz très raréfiés. / Over the last two decades, formalism in statistical mechanics describing states far from equilibrium has been significantly developed. However, there are few experimental achievements to test exact results and robustness when the system is far from the assumptions under which they are established. On this basis, we propose to consider macroscopic systems that allow good control of experimental parameters. We report here the study of two dissipative systems maintained in a steady state.On the one hand, we study the dynamics of a single bead bouncing vertically upon avibrated surface. We consider the properties of energy exchanges between the particle (bead) and the thermostat (the vibrated surface) : statistical properties, deviation from equilibrium, reversibility. On the other hand, we consider the properties of a granular gas maintained in a steady state, studying the fluctuations in the angular velocity of a blade immersed in the gas. We test some theoretical expectations for non dissipative systems and show that they are compatible with our measurements : fluctuation theorem, fluctuation-dissipation theorem. Using two coupled experimental devices, we discuss energy exchanges between systems maintained under different states, temperature or density, especially in the limit of very low density gases.

Equilibrium statistical mechanics has a remarkable property: the steady state probability distribution can be calculated by a procedure independent of the detailed dynamics of the system under consideration. The partition function contains the complete thermodynamics of the system. The calculation of the partition function itself might be a daunting task and one might need to resort to approximate methods in practice. But there is no problem in principle on how to do the statistical mechanics of a system that is at thermal equilibrium. Nonequilibrium statistical mechanics is a completely different story. There is no general formalism, even in principle, the application of which is guaranteed to yield the probability distribution, even for stationary states, without explicit consideration of the dynamics of the system. Instead, there are several methods of wide applicability drawn from experience which work for particular classes of systems. Frequently, one writes down phenomenological equations of motion based on general principles of conservation and symmetry and attempts to extract the dynamical response and correlations. The motivation for studying nonequilibrium systems is the very simple fact that they are ubiquitous in nature and exhibit very rich, diverse and often counter-intuitive phenomenon. We ourselves are an example of a very complex nonequilibrium system. This thesis examines three problems which illustrate the generic features of a typical driven system maintained out of thermal equilibrium. The first chapter provides a very brief discussion of nonequilibrium systems. We outline the tools that are commonly employed in the theoretical description of driven systems, and discuss the response of physical systems to applied perturbations. Chapter two considers a very simple model for a single self-propelled particle with an internal asymmetry, and nonequilibrium energy input in the form of Gaussianwhite noise. Our model connects three key nonequilibrium quantities – drift velocity, mean internal force and position-velocity correlations. We examine this model in detail and solve it using perturbative, numerical and exact methods. We begin chapter three with a brief introduction to the sedimentation of particle-fluid suspensions. Some peculiarities of low Reynolds number hydrodynamics are discussed with particular emphasis on the sedimentation of colloidal particles in a viscous fluid. We then introduce the problem of velocity fluctuations in steady sedi-mentation. The relevance of the current study to an earlier model and improvements made in the present work are then discussed. A physical understanding of our model and the conclusions that result from its analysis are an attempt to resolve the old problem of divergent velocity fluctuations in steadily sedimentating suspensions. The fourth chapter is a study to probe the nature of the fluctuations in a driven suspension of point-particles. Fluctuation relations that characterise large-deviations are a current topic of intense study. We show in this chapter that the random dynamics of suspended particles in a driven suspension occasionally move against the driving force, and that the probability of such rare events obeys a steady state fluctuation relation. In the final chapter, we summarise the models studied and point out the common features that they display. We conclude by pointing out some ways in which the problems discussed in this thesis can be extended upon in the future.

In this thesis we examine methodologies for determining free energy differences (FEDs) of phases via Monte Carlo simulation. We identify and address three generic issues that arise in FED calculations; the choice of representation, the choice of estimator, and the choice of sampling strategy. In addition we discuss how the classical framework may be extended to take into account quantum effects. Key words: Phase Mapping, Phase Switch, Lattice Switch, Simulated Tempering, Multi-stage, Weighted Histogram Analysis Method, Fast Growth, Jarzynski method, Umbrella, Multicanonical, Path Integral Monte Carlo, Path Sampling, Multihamiltonian, fluctuation theorem.

This thesis has been concerned with a few problems in systems driven at the scale of particles. The problems dealt with here can be extended and elaborated upon in a variety of ways. In 2 we examine the dynamics of a fluid membrane in contact with a fluid containing active particles. In particular, we show that such a membrane generically enters a statistical steady state with wave-like dispersion. While the numerical results are satisfying, a one-step coarse-graining calculation, in line with [66,93], will, we expect, yield a pair of coupled stochastic differential equations (probably KPZ like at least in one dimension) with wave-like dispersion. This calculation in of interest from a theoretical point-of-view. Further, the numerical exploration of the full set of equations is also left for future work, but can be relevant to many biological systems. In 3 we show that an active fluid confined in an annular channel starts to rotate spontaneously. Further, we predict the existence of banded concentration profile. Such profiles have not yet been observed in experiments. Further, it will be interesting to study what happens to our conclusions if we include the effect of treadmilling in our calculation. In 4 we describe a solid driven by active particles. Specifically, we only concern ourselves with the polar elastomeric phase of the material. However, the questions regarding the transition into that phase are interesting and have not been explored. How exactly does a polarisation transition happen in an active polar elastomer? Is it the same as in an active nematic elastomer? What is the nature of the gelation transition in an active polar fluid? What is the dynamics of nematic defects in an elastomer? Can the presence of the elastomer prevent defect separation? We are at present trying to answer these questions. In 5 we examine the dynamics of an active fluid confined in a channel. It will be interesting to test the prediction about fluctuations in a confined active system, which we show will be normal, in experiments on highly confined actomyosin systems. In 6 we write down the coupled equations of a conformation tensor and the apolar order parameter. This is a generic framework for studying viscoelastic active fluids. A fuller study of the effect of increasing the cross-linker density in such system remains to be done, both theoretically and experimentally. In general, we have shown in the thesis that the understanding of active systems can provide a mechanistic explanation of various biological observations. However, at times the comparison between theory and biological experiments become complicated due to the inherently complicated nature of the experimental systems. Thus, for a more rigorous experimental test of the theory, it is necessary to construct cleaner reconstituted systems with possibly as few as three components. Efforts in this direction have recently borne fruit [129]. However, a complete theoretical understanding of the rich behaviour evinced in these systems is as yet lacking. We expect that the conformation tensor theory we developed in chapter 6 will provide an explanation for the anomalous rheological behaviour observed in these systems. Even in the theoretical front, lot of questions remain to be answered. The dry polar active system, described by the Toner-Tu equations have been shown to undergo a transition to a state with LRO. However, though mean-field theory predicts a second order transition [151, 152, 156], detailed numerical analysis suggests that it is actually first-order with pre-transitional solitonic bands. This has been recently examined by Chate et al. [26] who mapped it to a dynamical system, but a complete theory is still lacking. Apolar systems present another set of challenges. First, the concentration coupling with the order parameter should create similar pre-transitional effects at the order-disorder transition for this system also. This has been studied to a certain extent [133]. However, the more interesting question concerns the role of defects in apolar systems and whether they allow for the possibility of even QLRO in two dimensions. The +1/2 nematic defect has a polarity, and can thus move balistically [51, 108, 115, 149] in a dry system. However, the −1/2 defect has a three-fold symmetry [27] and its motion is thus purely diffusive. Now consider a pair of +1/2 and −1/2 defect pair that can form due to noise in the system (since it does not violate charge conservation). Depending on the configuration and the kind of activity, this defect pair can unbind at zero temperature. Unbound defects would imply that the order is short-ranged. However, it appears from detailed simulations of an agent based Vicsek-like model of active nematics, that there exists a QLRO nematic in two dimensions [111]! How does an active nematic escape being destroyed by defect unbinding? Does concentration have a major role to play? If so, does making the concentration a non-conserved, and thus fast, variable by, for example, including evaporation-deposition rules in the model studied by Chate et al. [28] destroy the QLRO? Also, does the hydrodynamic theory for Malthusian (i.e. one in which the concentration relaxes fast to a steady value) nematics show only short-ranged order, while the one in which mass is conserved show QLRO? These questions are being studied at present by simulating both the agent-based model due to Chate with evaporation-deposition and the dynamical equation for the active nematic order-parameter. These studies should clarify the role of concentration in assisting apolar order. It must be borne in mind, however, that numerical simulations of active models are more difficult than their passive counterparts due to the larger number of parameters present in the problem. In passive systems Onsager symmetry relations constrain some parameters. However, the absence of an equivalent rule for systems far away from equilibrium implies that the spatial symmetry allowed couplings will all have independent kinetic coefficients. This increases the size of the parameter space in many problems. Also, many techniques like Monte Carlo have to be carefully modified to suit such systems. A new and exciting area of research from the point of view of statistical mechanics of active systems is an examination of collective behaviour of run-and-tumble particles pioneered by Tailleur and Cates [25]. This has led to fruitful active generalisations of models of dynamic critical phenomena like model B and model H. Also, it has led to an exploration of rules for selecting a state in a region of phase coexistence – an out of equilibrium generalisation of the Maxwell construction. Another interesting avenue is building up active matter equations from microscopics. This has been done for Vicsek model by Thomas Ihle [64,65], for a simple generalisation of Vicsek-type model for both polar and apolar alignment interactions by Bertin et al. and Chate et al. [15, 16, 107], and for a model of hard rods by Marchetti et al. [10, 11]. The issues of closure still remain to be fully resolved however in deriving the macroscopic equations. A particularly exciting new system that has been recently studied extensively is a collection of chemotactic Janus particles [127]. The far-field interaction in this case does not promote polar order but state with proliferation of asters. The coarse-grained hydrodynamic equations have been derived in this case starting from a microscopic picture of colloids coated axisymetrically with a catalyst in an inhomogeneous concentration of reactants by Saha et al. [127]. Another theoretical issue that plagues the derivation of hydrodynamic equations is that of noise. So far most theories have modelled the noise as Gaussian and white, akin to equilibrium systems, but with unknown strength. However, it is likely that the noise also depends on activity, thus requiring a microscopic picture treating the active forces as stochastic quantities. It is known that multiplicative character of the noise induces interesting features at least in the case of active nematics [104]. Thus, a lot of questions need to be answered if theories of active matter have to graduate from merely offering qualitative explanations of biological experiments to becoming the prototypical theory of systems in which energy input and dissipation both occur at a scale smaller than the coarse-graining volume.

Les propriétés magnétiques détaillées des solides peuvent être vu comme le résultat de l'interaction de plusieurs sous-systèmes: celui des spins effectifs, portant l'aimantation, celui des électrons et celui du réseau crystallin. Différents processus permettent à ces sous-systèmes d'échanger de l'énergie. Parmis ceux-ci, les phénomènes de relaxation jouent un rôle prépondérants. Cependant, la complexité de ces processus en rend leur modélisation ardue. Afin de prendre en compte ces interactions de façon abordable aux calculs, l'approche de Langevin est depuis longtemps appliquée à la dynamique d'aimantation, qui peut être vue comme la réponse collective des spins. Elle consiste à modéliser les interactions entre les trois sous-systèmes par des interactions effectives entre le sous-système d'intérêt, les spins, et un bain thermique, dont seulement la densité de probabilité constituerait une quantité pertinente. Après avoir présenté cette approche, nous verrons en quoi elle permet de bâtir une dynamique atomique de spin. Une fois son implémentation détaillée, cette méthodologie sera appliquée à un exemple tiré de la littérature et basé sur le superparamagnétisme de nanoaimants de fer. / Detailed magnetic properties of solids can be regarded as the result of the interaction between three subsystems: the effective spins, that will be our focus in this thesis, the electrons and the crystalline lattice. These three subsystems exchange energy, in many ways, in particular, through relaxation processes. The nature of these processes remains extremely hard to understand, and even harder to simulate. A practical approach, for performing such simulations, involves adapting the description of random processes by Langevin to the collective dynamics of the spins, usually called the magnetization dynamics. It consists in describing the, complicated, interactions between the subsystems, by the effective interactions of the subsystem of interest, the spins, and a thermal bath, whose probability density is only of relevance. This approach allows us to interpret the results of atomistic spin dynamics simulations in appropriate macroscopic terms. After presenting the numerical implementation of this methodology, a typical study of a magnetic device based on superparamagnetic iron monolayers is presented, as an example. The results are compared to experimental data and allow us to validate the atomistic spin dynamics simulations.