Vad karaktäriserar en kristall? Svaret på denna till synes enkla fråga blir kanske att det är en anordning av atomer uppradade i periodiska mönster. Så ordnade strukturer kan studeras genom att det uppträder så kallade Braggtoppar i röntgendiffraktionsmönstret. Om frågan gäller elektrontäthetsfördelningen, kanske svaret blir att denna är periodisk och grundar sig på elektronvågor som genomtränger hela kristallen. I och med att nya typer av ordnade system, så kallade kvasikristaller, upptäcks och framställs på artificiell väg blir svaren på dessa frågor mer intrikata. En kristall behöver inte bestå av enheter upprepade periodiskt i rummet, och den klassiska metoden att karaktärisera strukturer via röntgendiffraktionsmönstret kanske inte alls är den allena saliggörande. I denna avhandling visas att ett ordnat gitter vars röntgendiffraktionsmönster saknar inre struktur, dvs är av samma diffusa typ som vad ett oordnat material uppvisar, fortfarande kan ha elektronerna utsträckta över hela strukturen. Detta implicerar att det inte finns något enkelt samband mellan diffraktionsmönstret från gittret och dess fysikaliska egenskaper såsom t ex lokalisering av vågfunktionerna. Man talar om lokalisering när en vågfunktion är begränsad inom en del av materialet och inte utsträckt över hela dess längd, vilket är av betydelse när man vill avgöra huruvida ett material är en isolator, halvledare eller ledare. Det vittnar samtidigt om behovet av att söka efter andra karakteristika när man försöker beskriva skillnaden mellan ett ordnat och ett oordnat material, där den senare kategorin kan uppvisa lokalisering. Resultaten utgör en klassificering av det svåröverskådliga området aperiodiska gitter i en dimension. Det leder till hypotesen att ideala kvasikristaller, genererade med bestämda regler, har kontinuerligt energispektrum av fraktal natur. I reella material spelar korrelation en viktig roll. Vid icke-linjär återkoppling till gittret kan man erhålla intrinsiskt lokaliserade vågor, som i många avseenden beter sig som partiklar, solitoner, vilka har visat sig ha viktiga tillämpningar inom bl a optisk telekommunikation. Sådana vågors roll for lagring och transport av energi har undersökts i teoretiska modeller for optiska vågledare och kristaller där ljuset har en förmåga att manipulera sig självt. / Spectral and dynamical properties of electrons, phonons, electromagnetic waves, and nonlinear coherent excitations in one-dimensional modulated structures with long-range correlations are investigated from a theoretical point of view. First a proof of singular continuous electron spectrum for the tight-binding Schrödinger equation with an on-site potential, which, in analogy with a random potential, has an absolutely continuous correlation measure, is given. The critical behavior of such a localization phenomenon manifests in anomalous diffusion for the time-evolution of electronic wave packets. Spectral characterization of elastic vibrations in aperiodically ordered diatomic chains in the harmonic approximation is achieved through a dynamical system induced by the trace maps of renormalized transfer matrices. These results suggest that the zero Lebesgue measure Cantor-set spectrum (without eigenvalues) of the Fibonacci model for a quasicrystal is generic for deterministic aperiodic superlattices, for which the modulations take values via substitution rules on finite sets, independent of the correlation measure. Secondly, a method to synthesize and analyze discrete systems with prescribed long-range correlated disorder based on the conditional probability function of an additive Markov chain is effectively implemented. Complex gratings (artificial solids) that simultaneously display given characteristics of quasiperiodic crystals and amorphous solids on the Fraunhofer diffraction are designated. A mobility edge within second order perturbation theory of the tight-binding Schrödinger equation with a correlated disorder in the dichotomic potential realizes the success of the method in designing window filters with specific spectral components. The phenomenon of self-localization in lattice dynamical systems is a subject of interest in various physical disciplines. Lattice solitons are studied using the discrete nonlinear Schrödinger equation with on-site potential, modeling coherent structures in, for example, photonic crystals. The instability-induced dynamics of the localized gap soliton is found to thermalize according to the Gibbsian equilibrium distribution, while the spontaneous formation of persisting intrinsic localized modes from the extended out-gap soliton reveals a phase transition of the solution.

This study presents different aspects on the use of deterministic methods including Artificial Neural Networks (ANNs), and linear and nonlinear regression, as well as probabilistic methods including Bayesian inference and Monte Carlo methods to develop reliable solutions for challenging problems in geotechnics. This study addresses the theoretical and computational advantages and limitations of these methods in application to: 1) prediction of the stiffness and strength of stabilized organic soils, 2) determination of unknown foundations for bridges vulnerable to scour, and 3) uncertainty quantification for one-dimensional diffusion processes. ANNs were successfully implemented in this study to develop nonlinear models for the mechanical properties of stabilized organic soils. ANN models were able to learn from the training examples and then generalize the trend to make predictions for the stiffness and strength of stabilized organic soils. A stepwise parameter selection and a sensitivity analysis method were implemented to identify the most relevant factors for the prediction of the stiffness and strength. Also, the variations of the stiffness and strength with respect to each factor were investigated. A deterministic and a probabilistic approach were proposed to evaluate the characteristics of unknown foundations of bridges subjected to scour. The proposed methods were successfully implemented and validated by collecting data for bridges in the Bryan District. ANN models were developed and trained using the database of bridges to predict the foundation type and embedment depth. The probabilistic Bayesian approach generated probability distributions for the foundation and soil characteristics and was able to capture the uncertainty in the predictions. The parametric and numerical uncertainties in the one-dimensional diffusion process were evaluated under varying observation conditions. The inverse problem was solved using Bayesian inference formulated by both the analytical and numerical solutions of the ordinary differential equation of diffusion. The numerical uncertainty was evaluated by comparing the mean and standard deviation of the posterior realizations of the process corresponding to the analytical and numerical solutions of the forward problem. It was shown that higher correlation in the structure of the observations increased both parametric and numerical uncertainties, whereas increasing the number of data dramatically decreased the uncertainties in the diffusion process.

Mass gatherings stress local and global health care systems as they bring together individuals from all over the world that have very different health conditions. We firstly provide an overview of the concepts and results of mathematical epidemiology and public health. Secondly, we present an introduction to the mathematical modelling of measles using deterministic and stochastic approaches for both single and multiple populations. Lastly, we develop a model for mass gatherings and present an application to measles during the Hajj by studying an SIR deterministic metapopulation model with residency and its stochastic analogue. The models incorporate real world country data and time dependent movement and transmission rates, accounting for realistic volume of international travel and seasonality of measles activity. Numerical results for the deterministic system are presented. We conclude with a discussion on further work.

In critical real-time systems, any faulty behavior may endanger lives. Hence, system verification and validation is essential before their deployment. In fact, safety authorities ask to ensure deterministic guarantees. In this thesis, we are interested in offering temporal guarantees; in particular we need to prove that the end-to-end response time of every flow present in the network is bounded. This subject has been addressed for many years and several approaches have been developed. After a brief comparison between the existing approaches, the Trajectory Approach sounded like a good candidate due to the tightness of its offered bound. This method uses results established by the scheduling theory to derive an upper bound. The reasons leading to a pessimistic upper bound are investigated. Moreover, since the method must be applied on large networks, it is important to be able to give results in an acceptable time frame. Hence, a study of the method's scalability was carried out. Analysis shows that the complexity of the computation is due to a recursive and iterative processes. As the number of flows and switches increase, the total runtime required to compute the upper bound of every flow present in the network understudy grows rapidly. While based on the concept of the Trajectory Approach, we propose to compute an upper bound in a reduced time frame and without significant loss in its precision. It is called the Scalable Trajectory Approach. After applying it to a network, simulation results show that the total runtime was reduced from several days to a dozen seconds.

Mass gatherings stress local and global health care systems as they bring together individuals from all over the world that have very different health conditions. We firstly provide an overview of the concepts and results of mathematical epidemiology and public health. Secondly, we present an introduction to the mathematical modelling of measles using deterministic and stochastic approaches for both single and multiple populations. Lastly, we develop a model for mass gatherings and present an application to measles during the Hajj by studying an SIR deterministic metapopulation model with residency and its stochastic analogue. The models incorporate real world country data and time dependent movement and transmission rates, accounting for realistic volume of international travel and seasonality of measles activity. Numerical results for the deterministic system are presented. We conclude with a discussion on further work.

The accurate and efficient simulation of coupled neutron-photon problems is necessary for several important radiation detection applications. Examples include the detection of nuclear threats concealed in cargo containers and prompt gamma neutron activation analysis for nondestructive determination of elemental composition of unknown samples. In these applications, high-resolution gamma-ray spectrometers are used to preserve as much information as possible about the emitted photon flux, which consists of both continuum and characteristic gamma rays with discrete energies. Monte Carlo transport is the most commonly used modeling tool for this type of problem, but computational times for many problems can be prohibitive. This work explored the use of coupled Monte Carlo-deterministic methods for the simulation of neutron-induced photons for high-resolution gamma-ray spectroscopy applications. A method was developed for the implementation of coupled neutron-photon problems into RAdiation Detection Scenario Analysis Toolbox (RADSAT), a computer code that couples the complementary strengths of discrete-ordinate and Monte Carlo approaches to obtain high-resolution detector responses. Central to this work was the development of a method for generating multi-group neutron-photon cross-sections in a way that separates the discrete and continuum photon emissions so that the key signatures in neutron activation analysis (i.e., the characteristic line energies) are preserved. The mechanics of the cross-section preparation method are described and contrasted with standard neutron-gamma cross-section sets. These custom cross-sections were then applied to several benchmark problems using the method developed in this work. Multi-group results for neutron and photon flux are compared to MCNP results. Finally, calculated responses of high-resolution spectrometers were compared. The added computational efficiency of the coupled Monte Carlo-deterministic method and the positive agreement achieved in the code-to-code verification make the integration of the coupled neutron-photon method into RADSAT a promising endeavor.

Fundação Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio de Janeiro / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / Considerando-se um cenário econômico bastante favorável em conjunto com avanços tecnológicos da ciência dos materiais e processos construtivos, nos últimos trinta anos, as cidades brasileiras têm apresentado um crescimento substancial, no que diz respeito à construção de edifícios residenciais e comerciais de múltiplos andares. Nos dias de hoje, estes edifícios apresentam níveis de esbeltez elevados e têm sido construídos com estruturas cada vez mais arrojadas englobando a experiência e o conhecimento dos engenheiros civis. Deste modo, o principal objetivo dos projetistas está associado à concepção de estruturas mais leves, nas quais o projeto estrutural requer um conhecimento teórico substancial, objetivando tornar compatíveis os requisitos arquitetônicos com as condições necessárias para a estabilidade. Assim sendo, o objetivo deste trabalho de pesquisa é o de investigar o comportamento estrutural estático e dinâmico de um edifício misto (aço-concreto) de 20 pavimentos quando submetido às ações dinâmicas do vento não determinísticas. Deste modo, no desenvolvimento do modelo computacional são empregadas técnicas usuais de discretização, via método dos elementos finitos, por meio do programa ANSYS. Para tal, o estudo apresenta os resultados de uma análise não linear geométrica para ações de serviço. A resposta dinâmica não determinística do modelo estrutural investigado, em termos dos valores máximos médios dos deslocamentos e das acelerações, foi obtida e comparada com os valores limites propostos por normas e recomendações de projeto. / Considering the favourable economic scenario and technological advances of material sciences and construction processes, in the last thirty years, the Brazilian cities have presented a substantial growth, with respect to construction of residential and commercial multi-storey buildings. Nowadays, these buildings present greater slenderness and have been constructed with more challenging structures that encompass the experience and knowledge of structural designers by using newly developed materials and technologies boosted by the ever-growing investigations on this field. As the structural designer main objective is related to produce increasingly lighter structures its conception requires a substantial amount of theoretical knowledge associated to structural design and construction processes, in order to make compatible the requirements of architecture with the necessary conditions for stability. This way, this research work aims to investigate the static and dynamic structural behaviour of a 20 story steel-concrete composite building, when submitted to the non-deterministic wind dynamic actions. The developed computational model adopted the usual mesh refinement techniques present in finite element method simulations implemented in the ANSYS program. The present study has considered the results of a geometric nonlinear analysis for serviceability limit states. The investigated structural model non-deterministic dynamic response, in terms of displacements and peak accelerations, was obtained and compared to the limiting values proposed by several authors and design standards.

L’objectif de cette thèse est d’étudier le comportement en temps long de certains processus de Markov déterministes par morceaux (PDMP) dont le flot suivi par la composante spatiale commute aléatoirement entre plusieurs flots possédant un unique équilibre attractif (éventuellement le même pour chaque flot). Nous donnerons dans un premier temps un exemple d’étude d’un tel processus construit dans le plan à partir de flots associés à des équations différentielles linéaires stables où il est déjà possible d’observer des comportements contre-intuitifs. La deuxième partie de ce manuscrit est dédiée à l’étude et la comparaison de deux modèles de compétition pour une ressource dans un environnement hétérogène. Le premier modèle est un modèle alétoire simulant l’hétérogénéité temporelle d’un environnement sur les espèces en compétition à l’aide d’un PDMP. Son étude utilise des outils maintenant classiques sur l’étude des PDMP. Le deuxième modèle est un modèle déterministe (présentant sous forme d’un système d’équations différentielles) modélisant l’impact de l’hétérogénéité spatiale d’un environnement sur ces mêmes espèces. Nous verrons que malgré leur nature très différente, le comportement en temps long de ces deux systèmes est relativement similaire et est essentiellement déterminé par le signe des taux d’invasion de chacune des espèces qui sont des quantités dépendant exclusivement des paramètres du système et modélisant la vitesse de croissance (ou de décroissance) de ces espèces lorsqu’elles sont au bord de l’extinction. / The objective of this thesis is to study the long time behaviour of some piecewise deterministic Markov processes (PDMP). The flow followed by the spatial component of these processes switches randomly between several flow converging towards an equilibrium point (not necessarily the same for each flow). We will first give an example of such a process built in the plan from two linear stable differential equations and we will see that its stability depends strongly on the switching times. The second part of this thesis is dedicated to the study and comparison of two competition models in a heterogeneous environment. The first model is a probabilistic model where we build a PDMP simulating the effect of the temporal heterogeneity of an environment over the species in competition. Its study uses classical tools in this field. The second model is a deterministic model simulating the effect of the spatial heterogeneity of an environment over the same species. Despite the fact that the nature of the two models is very different, we will see that their long time behavior is very similar. We define for both model several quantities called invasion rates modelizing the growth (or decreasing) rate speed of a species when it is near to extinction and we will see that the signs of these invasion rates fully describes the long time behavior for both systems.

Nous étudions dans ce mémoire les propriétés des ensembles de pavages engendrés par des jeux de tuiles de Wang exhibant une ou plusieurs directions de déterminisme local, en accordant une importance toute particulière aux jeux déterministes dans les quatre directions diagonales simultanément, dits 4-way déterministes. Après avoir proposé une construction alternative d’un jeu de tuiles apériodique 4-way déterministe, nous étudions plusieurs problèmes de décision sur ces objets et complétons en particulier le résultat d’indécidabilité du problème du pavage dans le cadre 4-way déterministe établi par Lukkarila en montrant l’indécidabilité du problème du pavage périodique 4-way déterministe. Nous montrons également que des familles complexes de coloriages du plan telles que celles engendrées par les substitutions restent sofiques dans un cadre 4-way déterministe. Nous proposons une bi-déterminisation des constructions de jeux de tuiles point-fixe de Durand, Romashchenko et Shen et en tirons quelques premières applications. Enfin, nous considérons l’opportunité d’élargir le rayon de la règle locale de déterminisme afin de limiter les directions d’expansivité et ainsi de permettre la construction localement déterministe de systèmes de particules et collisions non triviaux. Nous introduisons un nouveau modèle syntaxique commode afin de travailler à rayon deux et revisitons des problématiques de Lukkarila dans ce cadre. / In this thesis, we study some properties of the sets of tilings generated by Wang tilesets that exhibit one or more directions of local determinism, focusing in particular on tilesets that are simultaneously deterministic in the four diagonal directions, referred to as 4-way deterministic. After having exposed an alternative construction of a 4-way deterministic aperiodic tileset, we study several decision problems on these objects and complete in particular Lukkarila’s result of undecidability of the Domino Problem in the 4-way deterministic setting proving the undecidability of the 4-way deterministic periodic Domino Problem. We also prove that some complex families of colorings of the plane such that those generated by substitutions remain sofic in the 4-way deterministic setting. We propose a bi-determinization of the constructions by Durand, Romashchenko and Shen of fixed-point tilesets and give some first applications. Finally, we investigate the idea of extending the radius of the local rule of determinism in order to reduce the set of directions of expansiveness and thus allow the local realization of non-trivial particles and collisions systems. We introduce a new and convenient syntactic model to deal with radius two and revisit some of Lukkarila’s problems in this setting.

Dans le cadre de la conception des réacteurs, les schémas de calculs utilisant des codes de cal- culs neutroniques déterministes sont validés par rapport à un calcul stochastique de référence. Les biais résiduels sont dus aux approximations et modélisations (modèle d'autoprotection, développement en polynômes de Legendre des lois de choc) qui sont mises en oeuvre pour représenter les phénomènes physiques (absorption résonnante, anisotropie de diffusion respec- tivement). Ce document se penche sur la question de la pertinence de la modélisation de la loi de choc sur une base polynômiale tronquée. Les polynômes de Legendre sont utilisés pour représenter la section de transfert multigroupe dans les codes déterministes or ces polynômes modélisent mal la forme très piquée de ces sections, surtout dans le cadre des maillages énergétiques fins et pour les noyaux légers. Par ailleurs, cette représentation introduit aussi des valeurs négatives qui n'ont pas de sens physique. Dans ce travail, après une brève description des lois de chocs, les limites des méthodes actuelles sont démontrées. Une modélisation de la loi de choc par une fonction constante par morceaux qui pallie à ces insuffisances, a été retenue. Cette dernière nécessite une autre mod- élisation de la source de transfert, donc une modification de la méthode actuelle des ordonnées discrètes pour résoudre l'équation du transport. La méthode de volumes finis en angle a donc été développée et implantée dans l'environ- nement du solveur Sn Snatch, la plateforme Paris. Il a été vérifié que ses performances étaient similaires à la méthode collocative habituelle pour des sections représentées par des polynômes de Legendre. Par rapport à cette dernière, elle offre l'avantage de traiter les deux représenta- tions des sections de transferts multigroupes : polynômes de Legendre et fonctions constantes par morceaux. Dans le cadre des calculs des réacteurs, cette méthode mixte a été validée sur différents motifs : des cellules en réseau infini, des motifs hétérogènes et un calcul de réflecteur. Les principaux résultats sont : - un développement polynômial à l'ordre P 3 est suffisant par rapport aux biais résiduels dus aux autres modélisations (autoprotection, méthode de résolution spatiale). Cette modéli- sation est convergée au sens de l'anisotropie du choc sur les cas représentatifs des réacteurs à eau légère. - la correction de transport P 0c n'est pas adaptée, notamment sur les calculs d'absorbant B4 C. / In reactor physics, calculation schemes with deterministic codes are validated with respect to a reference Monte Carlo code. The remaining biases are attributed to the approximations and models induced by the multigroup theory (self-shielding models and expansion of the scattering law using Legendre polynomials) to represent physical phenomena (resonant absorption and scattering anisotropy respectively). This work focuses on the relevance of a polynomial expansion to model the scattering law. Since the outset of reactor physics, the latter has been expanded on a truncated Legendre polynomial basis. However, the transfer cross sections are highly anisotropic, with non-zero values for a very small range of the cosine of the scattering angle. Besides, the finer the energy mesh and the lighter the scattering nucleus, the more exacerbated is the peaked shape of this cross section. As such, the Legendre expansion is less suited to represent the scattering law. Furthermore, this model induces negative values which are non-physical. In this work, various scattering laws are briefly described and the limitations of the existing model are pointed out. Hence, piecewise-constant functions have been used to represent the multigroup scattering cross section. This representation requires a different model for the dif- fusion source. The discrete ordinates method which is widely employed to solve the transport equation has been adapted. Thus, the finite volume method for angular discretisation has been developed and imple- mented in Paris environment which hosts the Sn solver, Snatch. The angular finite volume method has been compared to the collocation method with Legendre moments to ensure its proper performance. Moreover, unlike the latter, this method is adapted for both the Legendre moments and the piecewise-constant functions representations of the scattering cross section. This hybrid-source method has been validated for different cases: fuel cell in infinite lattice, heterogeneous clusters and 1D core-reflector calculations. The main results are given below : - a P 3 expansion is sufficient to model the scattering law with respect to the biases due to the other approximations used for calculations (self-shielding, spatial resolution method). This order of expansion is converged for anisotropy representation in the modelling of light water reactors. - the transport correction, P 0c is not suited for calculations, especially for B4 C absorbant.