La question cruciale dans l'exploration du stockage ultime à haute densité est l'anisotropie magnéto-cristalline (MCA) qui provient du couplage spin-orbite. Utilisant à la fois la méthode des liaisons fortes et les calculs « premiers principes », nous calculons la MCA de nanocristaux de fer et de cobalt qui peuvent être obtenus par croissance épitaxiale sur un substrat SrTiO3 avec un contrôle remarquable de leur taille, forme et structure. Afin de définir une décomposition locale appropriée de la MCA, nous avons implémenté le « Théorème de Force » à l'aide d'une formulation grand-canonique dans le code QUANTUM ESPRESSO ainsi que dans notre modèle de liaisons fortes. Il est intéressant de noter que pour les deux éléments, la MCA totale de nanocristaux isolés est largement dominée par les facettes (001) dont il résulte un comportement opposé: une anisotropie « hors-plan » pour les nanocristaux (contenant plusieurs centaines d'atomes) de fer et « dans le plan » pour ceux de cobalt. Nous avons également mis en évidence un fort renforcement de la MCA pour les petits clusters (contenant quelques atomes seulement) déposés sur un substrat SrTiO3. En conséquence, nous prévoyons que les nanocristaux de fer (même de très petite taille) devraient être magnétiquement plus stables et sont donc de bons candidats potentiels pour le stockage magnétique. Enfin, notre analyse MCA résolu en orbitales s'applique également à d'autres système et permet, par exemple, de prédire le comportement de la MCA de films minces magnétiques après déposition de matériaux organiques comme le graphène ou de molécules tel C60. / The crucial issue in exploring ultimate density data storage is magneto-crystalline anisotropy (MCA) which originates from spin-orbit coupling. Using both tight-binding and first-principles methods, we report the MCA of Fe and Co nanocrystals that can be grown epitaxially on SrTiO3 with a remarkable control of their size, shape and structure. In order to define the proper local decomposition of MCA, we implemented the “Force Theorem” within the grand-canonical formulation in QUANTUM ESPRESSO as well as in our tight-binding model. Interestingly, for both elements, the total MCA of free nanocrystals is largely dominated by (001) facets resulting in the opposite behavior: out-of-plane and in-plane magnetization direction is favored in Fe and Co nanocrystals (containing up to several hundred atoms), respectively. We also find a strong enhancement of MCA for small clusters (containing only several atoms) upon their deposition on a SrTiO3 substrate. As a consequence, we predict that the Fe nanocrystals (even rather small) should be magnetically stable and are thus good potential candidates for magnetic storage devices. Finally, our rather general orbital-resolved analysis of MCA applies also to other systems and allows, for example, predicting the MCA behavior of magnetic thin films upon covering by various organic materials such as graphene or C60 molecule.

The geological repository for final storage of spent nuclear fuel, envisioned by the Swedish Nuclear Fuel and Management Company (SKB), relies on several barriers: copper canisters deposited in holes in the floor of underground tunnels in deep bedrock, embedded in a buffer of compacted bentonite. The initially unsaturated buffer would take up water from the surrounding rock mass and swell to seal any potential gap. This initial two-phase (gas and liquid) regime with two components (air and water) may impact the final density, swelling pressure and biogeochemical conditions in the buffer. A main objective of this work is to identify factors and mechanisms that govern deposition hole inflow and bentonite wetting under the prevailing two-phase flow conditions in sparsely fractured bedrock. For this purpose, we use the numerical code TOUGH2 to perform two-phase flow simulations, conditioned by a companion field experiment (the Bentonite Rock Interaction Experiment or BRIE) performed in a 417 m deep tunnel of the Äspö Hard Rock Laboratory in southeastern Sweden. The models predict a significant de-saturation of the rock wall, which was confirmed by field data. To predict the early buffer wetting rates and patterns, the position of local flowing fractures and estimates of local rock matrix permeability appear more important than the total open hole groundwater inflow. A global sensitivity analysis showed that the buffer wetting time and the persistence of unsaturated conditions over extended periods of time in the rock depend primarily on the local fracture positions, rock matrix permeability, ventilation conditions in the tunnel and pressure far in the rock. Dismantling photographs from BRIE were used to reconstruct a fine-scale snapshot of saturation at the bentonite/rock interface, showing tremendous spatial variability. The high level of heterogeneity in the rock generates complex two-phase flow phenomena (air trapping, dissolution), which need to be accounted for in buffer design and rock suitability criteria. In particular, results suggest that uncertainties regarding two-phase flow behavior are relatively high close to residual air saturation, which may also have important implications for other applications involving two-phase flows, such as geological storage of carbon dioxide. / <p>At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 1: Manuscript. Paper 4: Manuscript.</p>

Ce travail consiste en l'étude sous champ magnétique des propriétés électroniques des fermions de Dirac relativistes dans deux systèmes: graphène et isolants topologiques. Leur analogie avec la physique des hautes énergies et leurs applications potentielles ont suscité récemment de nombreux travaux. Les états électroniques sont donnés par un Hamiltonien de Dirac et la dispersion est analogue à celle des particules relativistes. La masse au repos est liée au gap du matériau avec une vitesse de Fermi remplaçant la vitesse de la lumière. Le graphène a été considéré comme un " système école " qui nous permet d'étudier le comportement relativiste des fermions de Dirac sans masse satisfaisant une dispersion linéaire. Quand un système de Dirac possède un gap non nul, nous avons des fermions de Dirac massifs. Les fermions de Dirac sans masse et massifs ont été étudiés dans le graphène épitaxié et les isolants topologiques cristallins Pb1-xSnxSe et Pb1-xSnxTe. Ces derniers systèmes sont une nouvelle classe de matériaux topologiques où les états de bulk sont isolants mais les états de surface sont conducteurs. Cet aspect particulier résulte de l'inversion des bandes de conduction et de valence du bulk ayant des parités différentes, conduisant à une transition de phase topologique. La magnéto-spectroscopie infrarouge est une technique idéale pour sonder ces matériaux de petit gap car elle fournit des informations quantitatives sur les paramètres du bulk via la quantification de Landau des états électroniques. En particulier, la transition de phase topologique est caractérisée par une mesure directe de l'indice topologique. / This thesis reports on the study under magnetic field of the electronic properties of relativistic-like Dirac fermions in two Dirac systems: graphene and topological insulators. Their analogies with high-energy physics and their potential applications have attracted great attention for fundamental research in condensed matter physics. The carriers in these two materials obey a Dirac Hamiltonian and the energy dispersion is analogous to that of the relativistic particles. The particle rest mass is related to the band gap of the Dirac material, with the Fermi velocity replacing the speed of light. Graphene has been considered as a “role model”, among quantum solids, that allows us to study the relativistic behavior of massless Dirac fermions satisfying a linear dispersion. When a Dirac system possesses a nonzero gap, we have massive Dirac fermions. Massless and massive Dirac fermions were studied in high-mobility multilayer epitaxial graphene and in topological crystalline insulators Pb1-xSnxSe and Pb1-xSnxTe. The latter system is a new class of topological materials where the bulk states are insulating but the surface states are conducting. This particular aspect results from the inversion of the lowest conduction and highest valence bulk bands having different parities, leading to a topological phase transition. Infrared magneto-spectroscopy is an ideal technique to probe these zero-gap or narrow gap materials since it provides quantitative information about the bulk parameters via the Landau quantization of the electron states. In particular, the topological phase transition can be characterized by a direct measurement of the topological index.

Dans le cadre de cette thèse, nous nous sommes intéressés à la caractérisation des mécanismes de déformation et de leurs interactions pour un zinc polycristallin pur, sous les conditions de chargement complexe et local qui caractérisent l'essai de nanoindentation. En effet, l'interaction des différents mécanismes mis en jeu a généralement été étudiée sur la base de sollicitations dites simples, telles que les essais de traction uniaxiale, biaxiale… Sous l'action d'un chargement uniforme, la prépondérance d'un système particulier sera conditionnée par l'orientation du cristal et par le sens du chargement par rapport à l'axe sénaire. La situation peut être rendue plus complexe dans le cas d'un chargement non simple, comme c'est le cas de l'essai d'indentation. Nous avons réalisé des essais de nanoindentation sur des grains de différentes orientations cristallographiques (mesurées par EBSD), et les résultats obtenus en termes de courbes "charge-profondeur de pénétration" et topographie des empreintes résiduelles ont été analysés. La complexité de l'état de contrainte qui se développe dans le matériau dépend des caractéristiques géométriques de l'indenteur et des orientations cristallographiques en présence, ce qui peut donner lieu à diverses interactions entre les modes de déformation. Ces interactions impacteront directement l'écoulement plastique local du matériau, et par voie de conséquence les propriétés mécaniques macroscopiques du matériau. En adoptant une loi de comportement en plasticité cristalline, nous avons ensuite procédé à la détermination des cissions résolues critiques et des paramètres d'écrouissage pour les différents mécanismes observés. Cette détermination s'est basée sur la résolution d'un problème inverse, au cours duquel nous avons couplé la simulation numérique 3D de l'essai de nanoindentation à l'identification des paramètres de la loi de comportement au moyen d'algorithmes génétiques. La confrontation des résultats expérimentaux et numériques en termes de courbes "charge-profondeur de pénétration" et profils de déformation montrent la bonne adéquation entre les données expérimentales et le modèle identifié. Les résultats obtenus ont ainsi permis de caractériser les mécanismes de déformation observés, et de proposer des perspectives à ce travail. / Within the scope of this thesis, we focused on the characterization of deformation mechanisms and their interactions for pure polycrystalline zinc under complex and local loading conditions such that those involved in a nanoindentation test. Indeed, the interaction between the different mechanisms involved has generally been studied on the basis of so-called simple tests, such as uniaxial or biaxial tensile tests ... Given uniform loading conditions, the predominance of a given deformation system depends on the crystal orientation and the loading direction relative to the crystal c-axis. The situation may be further complicated in case of a complex stress state, as it is the case of the indentation test. We performed nanoindentation tests on grains of different crystallographic orientations (measured by EBSD) and the results (curves "load-penetration depth" and topography of residual imprints) were analyzed. The complexity of the stress state that develops underneath the indenter depends on both the geometrical characteristics of the latter and the crystallographic orientations of the grains, which can give rise to different interactions between the deformation modes. Those interactions will directly affect the local plastic flow, and thus the mechanical properties of the macroscopic material.By using a crystal plasticity model, we have then determined the critical resolved shear stresses and hardening parameters for the observed deformation mechanisms. This determination is based on the solution of an inverse problem, in which we have coupled 3D numerical simulations of the nanoindentation test to genetic algorithms to solve an optimization problem. Comparison between experimental and numerical results in terms of "load-penetration depth" curves and penetration depth profiles show a good agreement between the experimental data and the identified model. The results enabled to characterize the observed deformation mechanisms, and to provide perspectives to this work.

Les milieux de socle cristallins fracturés et altérés représentent souvent la seule ressource en eau viable pour les régions arides et semi-arides. Toutefois, ces milieux fortement hétérogènes restent encore mal connus, notamment les principales structures qui contrôlent les écoulements et le transport de contaminants. Afin d'améliorer la connaissance de ces milieux, nous avons effectué une analyse détaillée des propriétés hydrologiques du site expérimental de Choutuppal (Andhra Pradesh, Inde du Sud) qui bénéficie d'un réseau dense de forages d'observation. L'étude porte à la fois sur 1) l'identification des structures pertinentes et la variabilité spatiale des propriétés hydrauliques et 2) sur les processus dominant le transport de soluté dans ces milieux fracturés. Dans un premier temps, l'évolution des propriétés en fonction de la profondeur a permis d'identifier les structures les plus perméables. Les propriétés du milieu ont ensuite été étudiées dans des conditions hydrologiques très contrastées. En conditions de hautes eaux, l'interface saprolite-granite contrôle les écoulements souterrains à l'échelle du bassin versant. En revanche, lorsque les niveaux piézométriques sont plus bas que cette interface, une compartimentation hydrologique apparaît en raison de la diminution de la connectivité et du nombre de fractures perméables en profondeur. Un modèle conceptuel d'écoulement souterrain est proposé à l'échelle du bassin-versant pour illustrer ces comportements hydrologiques contrastés. Pour identifier le rôle respectif des processus advectifs et diffusifs affectant tous deux le transport de soluté, deux types d'expériences de traçages artificiels ont été réalisés sous différentes configurations d'écoulements. La combinaison d'expériences de traçages entre puits et sur puits seul (push-pull) ont permis de mettre en avant le rôle prédominant de l'advection hétérogène. La diffusion dans la matrice peut être négligée, au moins pour les échelles de temps considérées. Les expériences de push-pull ont également permis d'identifier l'impact de l'échelle d'investigation sur le transport anormal de soluté. L'ensemble de ces résultats fournit une meilleure connaissance des propriétés et de la vulnérabilité de ces milieux soumis à une forte pression anthropique. / The fractured and weathered crystalline aquifers are often the only viable water resource in arid and semi-arid regions. Nevertheless, these highly heterogeneous media are still poorly understood, especially the major structures that control groundwater flows and contaminant transport. To improve knowledge of those media, we have conducted a detailed analysis of the hydrological properties of the Choutuppal experimental site (Andhra Pradesh, Southern India) which has a dense network of observation boreholes. The study focus on 1) the identification of relevant structures and the spatial variability of hydraulic properties and 2) the dominant solute transport processes in these fractured media. First, the evolution of properties with depth highlights the most permeable structures. The properties were then studied in highly contrasted hydrological conditions. In high water level conditions, the saprolite – granite interface controls groundwater flows at watershed scale. By contrast, when groundwater level is lower than this interface, hydrological compartmentalization appears due to the decrease of the number of permeable fractures with depth which in turns decreases considerably connectivity with depth. A conceptual model of groundwater flow is proposed at the watershed scale to illustrate these contrasting behaviors. To identify the respective role of advective and diffusive processes affecting both solute transport, two kind of tracer experiments were conducted under different flows configurations. Combination of tracer experiments between boreholes and single borehole tests (push-pull) permit to highlight the predominant role of heterogeneous advection. Matrix diffusion can be neglected at least for the time scales considered. The push-pull experiments have also allowed identifying the impact of investigation scale on anomalous solute transport. All results give a better understanding of the properties and the vulnerability of those media subject to strong anthropogenic pressure.

Made available in DSpace on 2016-01-26T18:55:31Z (GMT). No. of bitstreams: 1 MILENA dissertacao_12_08_2011.pdf: 499305 bytes, checksum: 3ca75cd129170949ca78544d58d71285 (MD5) Previous issue date: 2011-06-20 / Wound healing aims to restore the morphological and functional integrity of the skin. This study evaluates by means of clinical and histologic healing process of skin wounds induced experimentally in rats using a film crystalline cellulose Veloderm ®. Thirty-two rats were divided into two groups: control group (CG) wounds treated with a solution of sodium chloride 0.9% and group veloderm (GV) wounds treated with a film of crystalline cellulose and were evaluated for 26 days at different times. Weight loss was observed in animals from both groups in the early stages, and greater weight gain in the final moments of the GV to the animal, the temperature oscillations in the two groups with predominance in some moments of hypothermia, pinkish wound in the two groups across all time points, greater granulation tissue in animals of CG, the presence of little oozing from the wound and feature in GV and more serous exudation in characteristic bloody GC, GC in the presence of pain and pain in the absence of GV and greater contraction of the wound to the GC, but with complete healing in early GV. Thus, we conclude that the crystalline cellulose film Veloderm ® is effective in the treatment of skin wounds in rats, easy to apply and use, promotes protection and lessen the pain by bringing comfort to the patient, enhances visualization and control of the evolution of the injury keeping humidity, as well as a cost-effective. / A cicatrização de feridas visa restabelecer a integridade morfológica e funcional da pele. Este estudo avalia por meio de exame clínico e histológico o processo de cicatrização de feridas cutâneas induzidas experimentalmente em ratos Wistar, utilizando uma película de celulose cristalina denominada Veloderm®. Trinta e dois ratos foram distribuídos em dois grupos: grupo controle (GC) feridas tratadas com solução de cloreto de sódio 0,9% e grupo veloderm (GV) feridas tratadas com a película de celulose cristalina e foram avaliados durante 26 dias em diferentes momentos. Foi observado perda de peso nos animais dos dois grupos nos momentos iniciais, e maior peso nos momentos finais para os animais do GV, oscilações da temperatura nos dois grupos com predominância em alguns momentos de hipotermia, coloração rósea da ferida nos dois grupos ao longo de todos os momentos de avaliação, maior tecido de granulação nos animais do GC, presença de pouca exsudação da ferida e de característica serosa no GV e maior exsudação de característica sanguinolenta no GC, presença de dor no GC e ausência de dor no GV e maior contração da ferida para o GC, porém com cicatrização completa da ferida mais precoce no GV. Desta forma, conclui-se que a película de celulose cristalina Veloderm® é eficaz no tratamento de feridas cutâneas em rato, de fácil aplicação e utilização, promove proteção e diminui a dor trazendo conforto ao paciente, favorece visualização e controle evolutivo da lesão mantendo a umidade, além de um bom custo benefício.

Made available in DSpace on 2016-07-18T17:53:08Z (GMT). No. of bitstreams: 1 MILENA dissertacao_12_08_2011.pdf: 499305 bytes, checksum: 3ca75cd129170949ca78544d58d71285 (MD5) Previous issue date: 2011-06-20 / Wound healing aims to restore the morphological and functional integrity of the skin. This study evaluates by means of clinical and histologic healing process of skin wounds induced experimentally in rats using a film crystalline cellulose Veloderm ®. Thirty-two rats were divided into two groups: control group (CG) wounds treated with a solution of sodium chloride 0.9% and group veloderm (GV) wounds treated with a film of crystalline cellulose and were evaluated for 26 days at different times. Weight loss was observed in animals from both groups in the early stages, and greater weight gain in the final moments of the GV to the animal, the temperature oscillations in the two groups with predominance in some moments of hypothermia, pinkish wound in the two groups across all time points, greater granulation tissue in animals of CG, the presence of little oozing from the wound and feature in GV and more serous exudation in characteristic bloody GC, GC in the presence of pain and pain in the absence of GV and greater contraction of the wound to the GC, but with complete healing in early GV. Thus, we conclude that the crystalline cellulose film Veloderm ® is effective in the treatment of skin wounds in rats, easy to apply and use, promotes protection and lessen the pain by bringing comfort to the patient, enhances visualization and control of the evolution of the injury keeping humidity, as well as a cost-effective. / A cicatrização de feridas visa restabelecer a integridade morfológica e funcional da pele. Este estudo avalia por meio de exame clínico e histológico o processo de cicatrização de feridas cutâneas induzidas experimentalmente em ratos Wistar, utilizando uma película de celulose cristalina denominada Veloderm®. Trinta e dois ratos foram distribuídos em dois grupos: grupo controle (GC) feridas tratadas com solução de cloreto de sódio 0,9% e grupo veloderm (GV) feridas tratadas com a película de celulose cristalina e foram avaliados durante 26 dias em diferentes momentos. Foi observado perda de peso nos animais dos dois grupos nos momentos iniciais, e maior peso nos momentos finais para os animais do GV, oscilações da temperatura nos dois grupos com predominância em alguns momentos de hipotermia, coloração rósea da ferida nos dois grupos ao longo de todos os momentos de avaliação, maior tecido de granulação nos animais do GC, presença de pouca exsudação da ferida e de característica serosa no GV e maior exsudação de característica sanguinolenta no GC, presença de dor no GC e ausência de dor no GV e maior contração da ferida para o GC, porém com cicatrização completa da ferida mais precoce no GV. Desta forma, conclui-se que a película de celulose cristalina Veloderm® é eficaz no tratamento de feridas cutâneas em rato, de fácil aplicação e utilização, promove proteção e diminui a dor trazendo conforto ao paciente, favorece visualização e controle evolutivo da lesão mantendo a umidade, além de um bom custo benefício.

I have used computer simulations to investigate the behavior of polymeric materials at the molecular level. The simulations were performed using the molecular dynamics method with Lennard-Jones potentials defining the interactions between particles in the system. Significant effort was put into the creation of realistic materials on the computer. For this purpose, an algorithm was developed based on the step-wise polymerization process. The resulting computer-generated materials (CGMs) exhibit several features of real materials, such as molecular weight distribution and presence of chain entanglements. The effect of the addition of a liquid crystalline (LC) phase to the flexible matrix was also studied. The concentration and distribution of the second phase (2P) were found to influence the mechanical and tribological properties of the CGMs. The size of the 2P agglomerates was found to have negligible influence on the properties within the studied range. Moreover, although the 2P reinforcement increases the modulus, it favors crack formation and propagation. Regions of high LC concentration exhibit high probability of becoming part of the crack propagation path. Simulations of the tensile deformation under a uniaxial force have shown that the molecular deformation mechanisms developing in the material depend on several variables, such as the magnitude of the force, the force increase rate, and the level of orientation of the chains. Three-dimensional (3D) graphical visualization tools were developed for representation and analysis of the simulation results. These also present interesting educational possibilities. Computer simulations provide us information which is inaccessible experimentally. From the concomitant use of simulations and experiments, a better understanding of the molecular phenomena that take place during deformation of polymers has been established.

Diploma thesis deals with crystalline solar modules i relation to PID phenomenon. The thesis focuses on methods of investigation of changing electrical parameters, in the course of PID degradation, such as prallel resistance and leakage current. The effect of degradation will be examined by V-A characteristics and by electroluminiscence method.

Impact E/P copolymer (ICP) is produced using gas-phase polymerization catalysed by Ziegler-Natta catalysts. This material with its excellent mechanical properties is used in many industries, for example in automotive industry to produce bumpers or instrument panels. Its properties depend on chemical structure which was analysed using DSC, 13C NMR and GPC. It was used 6 different samples of ICP for studies, the chosen samples have different ratio between ethylene and propylene in their copolymer phase. The samples were fractionated using preparative TREF and solvent extraction to obtain fractions, which composition depends on elution temperature. Obtained fractions and original samples were subsequently analysed using above-mentioned methods.