We explore the effects of surface plasmon hybridization in graphene nanostructures and silver nanoparticles as applied to novel plasmonic phenomena. The analysis is based on the theory of surface plasmon hybridization under the boundary charges method. This method, which is based in the electrostatic approximation, has been largely used to predict the resonant frequencies in strongly coupled nanoparticle clusters. Here, we extend this formalism to analyze novel plasmonic phenomena such as the blueshift of modes in graphene plasmonics, near-field radiation, thermal transport and plasmon-induced hot carrier generation in silver nanoparticles. Furthermore, we develop analytical solutions for graphene nanodisks and metallic spheres that allow for fast and accurate modeling. The analytic models provide the basis to derive a large number of results, including prediction of hybrid eigenmodes and bandstructures, far-field response, and near-field response under thermally induced fluctuations. We predict that the strong near-filed coupling in graphene nanodisk stacks can induce a blueshift in the resonant frequencies up to the near-infrared part of the spectrum. We find that the strong near-filed coupling between disks can also lead to large values of radiative thermal conductance when thermally induced fluctuations are included. In this regard, an enhancement over the blackbody limit of up to two and four orders of magnitude was observed for co-planar and co-axial disk configurations. The strong coupling between coplanar disks was also explored for the development of plasmonic waveguides by considering long co-planar disk arrays. It was observed that the array posseses great potential for plasmonic waveguiding, with a strong degree of confinement for disks smaller than 200 nm. Thermal activation of the guided modes showed a thermal conductivity of up to 4.5 W/m K and thermal diffusivity of up to 1:4 x 10-3 m2/s. The large values of thermal diffusivity suggest the potential of graphene disk waveguides for thermotronic interconnects. The plasmon-induced hot carrier generation in silver nanosphere dimers was also studied. The modeling considered analytical solution for metallic nanospheres, from which the electrostatic potential of each sphere was obtained. Using these results, the hot carrier generation was explored under the basis of the Fermi golden rule. The results show a large number of hot carriers at the low frequency modes. This values exceed the number of generated hot carriers on a single sphere. The energy distribution of photogenerated electrons and holes showed a large energy gap that can be explored in photocatalysis and photovoltaic energy conversion.

L'objectif de cette thèse est de comprendre la dynamique des grandes populations de neurones interconnectées. La méthode utilisée pour atteindre cet objectif est un mélange de modèles mésoscopiques et calculs de haute performance. Le premier permet de réduire la complexité du réseau neuronale et le second de réaliser des simulations à grandes échelles. Dans la première partie de cette thèse une nouvelle approche du champ moyen est utilisée pour étudier numériquement les effets du bruit sur un groupe extrêmement grand de neurones. La même approche a été utilisée pour créer un modèle d' hypercolonne du premier cortex visuel d'où l'unité basique, est des grandes populations de neurones au lieu d'une seule cellule. Les simulations sont réalisées en résolvant un système d'équation différentielle partielle qui décrit l'évolution de la fonction de densité de probabilité du réseau. Dans la deuxième partie de cette thèse est présentée une étude numérique de deux modèles de champs neuronaux du premier cortex visuel. Le principal objectif est de déterminer comment les contours sont sélectionnés dans le cortex visuel. La différence entre les deux modèles est la manière de représenter des préférences d'orientations des neurones. Pour l'un des modèles, l'orientation est une caractéristique de l'équation et la connectivité dépend d'elle. Dans l'autre, il existe une carte d'orientation qui définit une fonction d'entrée. Toutes les simulations sont réalisées sur un cluster de processeurs graphiques. Cette thèse propose des techniques pour simuler rapidement les modèles proposés sur ce type de machine. La vitesse atteinte est équivalente à un cluster standard très grand. / The aim of this thesis is to understand the dynamics of large interconnected populations of neurons. The method we use to reach this objective is a mixture of mesoscopic modeling and high performance computing. The rst allows us to reduce the complexity of the network and the second to perform large scale simulations. In the rst part of this thesis a new mean eld approach for conductance based neurons is used to study numerically the eects of noise on extremely large ensembles of neurons. Also, the same approach is used to create a model of one hypercolumn from the primary visual cortex where the basic computational units are large populations of neurons instead of simple cells. All of these simulations are done by solving a set of partial dierential equations that describe the evolution of the probability density function of the network. In the second part of this thesis a numerical study of two neural eld models of the primary visual cortex is presented. The main focus in both cases is to determine how edge selection and continuation can be computed in the primary visual cortex. The dierence between the two models is in how they represent the orientation preference of neurons, in one this is a feature of the equations and the connectivity depends on it, while in the other there is an underlying map which denes an input function. All the simulations are performed on a Graphic Processing Unit cluster. Thethesis proposes a set of techniques to simulate the models fast enough on this kind of hardware. The speedup obtained is equivalent to that of a huge standard cluster.

Neste trabalho é apresentada a solução das equações que regem o escoamento unidimensional não permanente em dutos sob pressão por meio do esquema numérico de MacCormack, esquema este, já empregado nos escoamentos transientes em condutos livres. É apresentada, também, a comparação dos resultados obtidos com a aplicação do esquema de MacCormack em relação aos obtidos através do método das características, na solução de transientes hidráulicos em condutos forçados. / This dissertation introduces the MacCormack numerical scheme for the solution of the one-dimensional unsteady pressurized flow equations, this scheme is already employed for solving open-channel transient flows. It is presented, also, the comparison of the results obtained from the application of the MacCormack numerical scheme with the obtained using the Method of the Characteristics, in the solution of hydraulic transient in pressurized flow.

Em muitas simulações eletromagnéticas utilizando o método FDTD, é desejado que os campos radiados pelas estruturas em análise sejam transmitidos para fora do domínio computacional. Infelizmente isto não é possível de ser realizado através do método FDTD em sua forma original. Para resolver este problema, deve-se implementar, nas superfícies limítrofes dos domínios computacionais, condições especiais denominadas na literatura técnica de Condições de Fronteiras de Absorção, ou, em inglês, \"Absorbing Boundary Conditions\" (ABC´s). Essas Condições de Fronteiras de Absorção impedem que os campos radiados sejam refletidos nas superfícies limítrofes dos domínios computacionais, retornando para o interior do domínio e interferindo no resultado final das simulações. Não existe uma técnica de absorção ideal, ou seja, que elimine totalmente a reflexão. As técnicas atualmente existentes possuem vantagens e desvantagens, podendo ser mais ou menos eficientes, o que faz com que esse tema ainda seja motivo de extensivos estudos. O objetivo deste trabalho consiste no estudo, implementação e comparação de Condições de Fronteiras de Absorção e na indicação de uma possível melhoria nessa área. São realizadas simulações em domínios bidimensionais e tridimensionais para se determinar vantagens e desvantagens de cada técnica de absorção. A análise dos resultados das simulações está focalizada no grau de atenuação que as ABCs possuem e na carga computacional despendidas por elas. Este trabalho é concluído com simulações empregando as condições de fronteiras analisadas para três estruturas clássicas. As vantagens e desvantagens de cada ABC são apresentadas e uma melhoria proposta na técnica de Auto Teleportação de Campos, ou, em inglês, \"Self Teleportation of Fields\" é validada. As estruturas analisadas são uma microlinha de transmissão, um filtro planar e um cilindro metálico iluminado por uma onda plana uniforme. / In many electromagnetic computational simulations using the FDTD method, it is desired that the electromagnetic fields radiated by the structures under analysis can be transmitted outwards the computational domain. Unfortunately, this is impossible to be done by the FDTD method in its original form. To mitigate this problem, one must apply special conditions to the computational domain boundaries, known in the technical literature as Absorbing Boundary Conditions (ABCs) These Absorbing Boundaries Conditions prevent the radiated fields to be reflected by boundaries back into the computational domain. Without them, these fields would interfere with the final simulation results. However, there is no ideal technique that completely eliminates the reflections. The existing techniques have advantages and disadvantages, which make them more or less efficient, still making this subject a theme of extensive studies. This work is aimed at studying, implementing and comparing these Absorbing Boundary Conditions and at indicating a possible improvement in this field. Simulations in bi-dimensional and three-dimensional domains were made to evaluate advantages and disadvantages of each absorption technique. The analysis of the simulation results was focused in the attenuation degree of the ABCs and their computational burden. The work is concluded with simulations using the analyzed ABCs for three classic structures. The advantages and disadvantages of each ABC are presented and a proposed improvement on the \"Self Teleportation of Fields\" technique is validated. The analyzed structures are a microstrip line, a planar filter and a metallic cylinder illuminated by a uniform plane wave.

The proposed research is essentially concerned on numerical simulation of materials and structures commonly used in the aerospace industry. The work is primarily focused on the study of the fracture mechanics with emphasis to composite materials, which are widely employed in the aerospace and automotive industry. Since human lives are involved, it is highly important to know how such structures react in case of failure and, possibly, how to prevent them with an adequate design. It has become of primary importance to simulate the material response in composite, especially considering that even a crack, which could be invisible from the outside, can propagate throughout the structure with small external loads and lead to unrecoverable fracture of the structure. In addition, structures made in composite often present a complex behaviour, due to their unconventional elastic properties. A numerical simulation is then a starting point of an innovative and safe design. Conventional techniques (nite elements for example) are not su-cient or simply not ecient in providing a satisfactory description of these phenomena. In fact, being based on the continuum assumption, mesh-based techniques suer of a native incapacity of simulating discontinuities. Novel numerical methods, known as Meshless Methods or Meshfree Methods (MM) and, in a wider perspective, Partition of Unity Methods (PUM), promise to overcome all the disadvantages of the traditional finite element techniques. The absence of a mesh makes MM very attractive for those problems involving large deformations, moving boundaries and crack propagation. However, MM still have signicant limitations that prevent their acceptance among researchers and engineers. Because of the infancy of these methods, more efforts should be made in order to improve their performances, with particular attention to the computational time. In summary, the proposed research will look at the attractive possibilities offered by these methods for the study of failure in composite materials and the subsequent propagation of cracks.

Neste trabalho é apresentada a solução das equações que regem o escoamento unidimensional não permanente em dutos sob pressão por meio do esquema numérico de MacCormack, esquema este, já empregado nos escoamentos transientes em condutos livres. É apresentada, também, a comparação dos resultados obtidos com a aplicação do esquema de MacCormack em relação aos obtidos através do método das características, na solução de transientes hidráulicos em condutos forçados. / This dissertation introduces the MacCormack numerical scheme for the solution of the one-dimensional unsteady pressurized flow equations, this scheme is already employed for solving open-channel transient flows. It is presented, also, the comparison of the results obtained from the application of the MacCormack numerical scheme with the obtained using the Method of the Characteristics, in the solution of hydraulic transient in pressurized flow.

Em muitas simulações eletromagnéticas utilizando o método FDTD, é desejado que os campos radiados pelas estruturas em análise sejam transmitidos para fora do domínio computacional. Infelizmente isto não é possível de ser realizado através do método FDTD em sua forma original. Para resolver este problema, deve-se implementar, nas superfícies limítrofes dos domínios computacionais, condições especiais denominadas na literatura técnica de Condições de Fronteiras de Absorção, ou, em inglês, \"Absorbing Boundary Conditions\" (ABC´s). Essas Condições de Fronteiras de Absorção impedem que os campos radiados sejam refletidos nas superfícies limítrofes dos domínios computacionais, retornando para o interior do domínio e interferindo no resultado final das simulações. Não existe uma técnica de absorção ideal, ou seja, que elimine totalmente a reflexão. As técnicas atualmente existentes possuem vantagens e desvantagens, podendo ser mais ou menos eficientes, o que faz com que esse tema ainda seja motivo de extensivos estudos. O objetivo deste trabalho consiste no estudo, implementação e comparação de Condições de Fronteiras de Absorção e na indicação de uma possível melhoria nessa área. São realizadas simulações em domínios bidimensionais e tridimensionais para se determinar vantagens e desvantagens de cada técnica de absorção. A análise dos resultados das simulações está focalizada no grau de atenuação que as ABCs possuem e na carga computacional despendidas por elas. Este trabalho é concluído com simulações empregando as condições de fronteiras analisadas para três estruturas clássicas. As vantagens e desvantagens de cada ABC são apresentadas e uma melhoria proposta na técnica de Auto Teleportação de Campos, ou, em inglês, \"Self Teleportation of Fields\" é validada. As estruturas analisadas são uma microlinha de transmissão, um filtro planar e um cilindro metálico iluminado por uma onda plana uniforme. / In many electromagnetic computational simulations using the FDTD method, it is desired that the electromagnetic fields radiated by the structures under analysis can be transmitted outwards the computational domain. Unfortunately, this is impossible to be done by the FDTD method in its original form. To mitigate this problem, one must apply special conditions to the computational domain boundaries, known in the technical literature as Absorbing Boundary Conditions (ABCs) These Absorbing Boundaries Conditions prevent the radiated fields to be reflected by boundaries back into the computational domain. Without them, these fields would interfere with the final simulation results. However, there is no ideal technique that completely eliminates the reflections. The existing techniques have advantages and disadvantages, which make them more or less efficient, still making this subject a theme of extensive studies. This work is aimed at studying, implementing and comparing these Absorbing Boundary Conditions and at indicating a possible improvement in this field. Simulations in bi-dimensional and three-dimensional domains were made to evaluate advantages and disadvantages of each absorption technique. The analysis of the simulation results was focused in the attenuation degree of the ABCs and their computational burden. The work is concluded with simulations using the analyzed ABCs for three classic structures. The advantages and disadvantages of each ABC are presented and a proposed improvement on the \"Self Teleportation of Fields\" technique is validated. The analyzed structures are a microstrip line, a planar filter and a metallic cylinder illuminated by a uniform plane wave.

Proton therapy facilities, as other industrial applications using ionizing radiations, are confronted to radioprotection problems and seek to mitigate the undesirable effects. The aim of this thesis is to study the IBA compact proton therapy center, the Proteus®One in this radioprotection context. The compactness of this system implies important radioprotection issues, mainly the concrete shielding activation where a model allowing to predict and characterize the impact of secondary radiations on the system is required. Numerical simulations using Monte Carlo methods are used and in particular, a benchmark between different existing software has been carried out to validate the use of the Geant4 software in this work. The first part of this thesis focuses on the design of the structural shielding taking into account neutron sources in the model. In particular, the concept of neutron-equivalent source is introduced. In this framework, the quantity and the localization of the generated nuclear waste in concrete are determined. The second part of the work investigates the beam properties and its interactions with matter along the transport beamline. After the analysis of the existing system, a new degrader, which is one of the critical elements for the emission of secondary radiations and for the performances of the device, is proposed. Comparisons between existing (aluminium, graphite, beryllium) and novel (boron carbide and diamond) degrader materials are provided and evaluated against semi-analytical models of multiple Coulomb scattering. The use of diamond with a geometry adaptation allows beam emittance reduction and beam transmission increase. The third part of this thesis considers a complete 3D model of the Proteus®One system. It contributes to acquire a detailed knowledge of the beam properties inside the beamline. This model is validated with experimental data and the assumption of neutron-equivalent source is verified. Finally, maps of proton and neutron interactions are generated to provide a complete mapping of the secondary radiations in the system. These maps can be used to determine dosimetric or radioprotection quantities. / Doctorat en Sciences de l'ingénieur et technologie / info:eu-repo/semantics/nonPublished

We study the effects of loop quantum gravity motivated corrections in classical systems. Computational methods are used to simulate black hole formation from the gravitational collapse of a massless scalar field in Painleve-Gullstrand coordinates. Singularities present in the classical case are resolved by a radiation-like phase in the quantum collapse. The evaporation is not complete but leaves behind an outward moving shell of mass that disperses to infinity. We reproduce Choptuik scaling showing the usual behaviour for the curvature scaling, while observing previously unseen behaviour in the mass scaling. The quantum corrections are found to impose a lower limit on black hole mass and generate a new universal power law scaling relationship. In a parallel study, we quantize the Hamiltonian for a particle in the singular $1/r^2$ potential, a form that appears frequently in black hole physics. In addition to conventional Schrodinger methods, the quantization is performed using full and semiclassical polymerization. The various quantization schemes are in excellent agreement for the highly excited states but differ for the low-lying states, and the polymer spectrum is bounded below even when the Schrodinger spectrum is not. / May 2009

Sea-ice ecosystem modelling is a novel field of research. In this thesis, the main organism studied is sea-ice algae. A basic introduction to algae and its importance in the aquatic food web is given first. An introduction to modeling and its purposes is presented, and this is followed by a brief description of ice algae models in practice with some physical conditions which influence ecosystem modelling. In the following Chapter, a simple mathematical model to represent the algae population is derived, and analyzed using pseudo spectral numerical methods implemented with MATLAB. The behaviour of the algae population and the boundary layers are discussed by examining the numerical results. Perturbation and asymptotic analysis is used for further analysis of the system using Maple. In the following Chapter a Nutrient Phytoplankton Zooplankton Detritus (or NPZD) model, which is a commonly used type of model in marine ecosystem modelling, is developed based on the framework of Soetaert and Herman. The model is examined under five different experimental setups (herein we mean numerical experiments) and the results are discussed. The NPZD model implemented is compared with a well-studied model in the literature. Our model can be considered somewhat simpler than other models in the literature (though it still has a much larger parameter space than the idealized model discussed in the previous Chapter). Finally we discuss future directions for research.