No description available.

No description available.

The geometry of a plasmonic nanostructure determines the charge-current distributions of its localized surface plasmon resonances (LSPR), thereby determining the device’s interactions with external electromagnetic fields. To target specific applications, we manipulate the nanostructure geometry to create different electromagnetic multipole moments, from basic electric and magnetic dipoles to more exotic higher order and toroidal multipoles. The nanoscale nature of the resonance phenomena makes electron beam spectromicroscopy techniques uniquely suited to probe LSPRs over a wide spectral range, with nanoscale spatial resolution. We use electron energy loss spectroscopy (EELS) in a monochromated scanning transmission electron microscope and cathodoluminescence spectroscopy (CL) in a scanning electron microscope to probe the near-field and far-field properties of LSPR. Electric dipoles within triangular prisms and apertures in Sierpiński fractals couple as the generation number is advanced, creating predictable spectral bands from hybridized dipole modes of parent generations with hierarchical patterns of high field intensity, as visualized in EELS. A magnetic dipole moment is engineered using a vertical split ring resonator (VSRR), pushing the limits of nanofabrication techniques. On this nanostructure we demonstrate the calculation of spatially resolved Stokes parameters on the emission of the magnetic dipole mode and a series of coupled rim modes. Coupling of the magnetic dipole mode of four VSRRs in a circular array creates an LSPR mode supporting the lesser-known toroidal dipole moment. We further probe the near-field configuration of this 3D array through tilting under the electron beam in EELS, and the far-field emission through CL of higher order rim modes. We also propose further configurations of five and six VSRRs to strengthen the toroidal dipole moment. All of the data presented herein was analyzed using custom Python code, which provides a unique graphical interface to 3D spectromicroscopy datasets, and a parallelized implementation of the Richardson-Lucy deconvolution algorithm. / Thesis / Doctor of Philosophy (PhD) / Certain types of metallic particles are capable of trapping light on a scale far below that which we can see; their light-trapping properties depend on their material and on their geometry. Using these tiny particles, we can manipulate the behaviour of light with greater freedom than is otherwise possible. In this thesis, we study how we can engineer the geometry of these particles to give predictable responses that can then be targeted towards specific applications. We study a fractal structure with predictable self-similar responses useful for high sensitivity detection of disease or hormone biomarkers; a resonating structure emulating a magnetic response which can be used in the design of unique new materials capable of bending light backwards and cloaking objects from sight; and a combination of these resonators in an array to demonstrate exotic electromagnetic behaviour still on the limit of our understanding.

Yes / Key to progress in molecular simulation is the development of advanced models that go beyond the limitations of traditional force fields that employ a fixed, point charge‐based description of electrostatics. Taking water as an example system, the FFLUX framework is shown capable of producing models that are flexible, polarizable and have a multipolar description of the electrostatics. The kriging machine‐learning methods used in FFLUX are able to reproduce the intramolecular potential energy surface and multipole moments of a single water molecule with chemical accuracy using as few as 50 training configurations. Molecular dynamics simulations of water clusters (25–216 molecules) using the new FFLUX model reveal that incorporating charge‐quadrupole, dipole–dipole, and quadrupole–charge interactions into the description of the electrostatics results in significant changes to the intermolecular structuring of the water molecules. / EPSRC. Grant Number: K005472

To accurately solve the general nuclear spin state function in Nuclear Magnetic Resonance (NMR), a rotation wave approach was employed, allowing the reference frame to rotate in sync with the oscillating magnetic field. The spin state system was analogously treated as a Rubik's Cube, ensuring the diagonalization of only the time-dependent part of the state function. Although Gottfried's equation (1966) aligns with transitions between specific spin states m and m′, his second rotation contradicts the conservation of angular momentum, resulting in inaccuracies for spin states with initial phase shifts or entangled states. Contrarily, Schwinger (1937) efficiently computed the coefficients for each spin state in a frequency range opposite to the Larmor frequency, using an unorthodox approach in quantum mechanics, which unfortunately led to the oversight of his work in subsequent citations. This methodology was also applied to derive the general electron spin state function in Nuclear Magnetic Resonance (NMR) and Electron Paramagnetic Resonance (EPR), enabling the construction of a doubly rotated ground state for time-dependent perturbation theory. This was particularly relevant as the Hamiltonians for magnetic dipole, electric quadrupole, and magnetic octupole moments incorporate powers of I · J terms, necessitating the calculation of sub-state energy levels for perturbation, including those of molecules 14N7 and 7Li3. Furthermore, the study expanded to the general Lie group for 3D rotations along three linearly independent axes, resulting in 12 distinct methods to achieve rotations in any arbitrary direction using these axes, yielding wave function with only one spin operator in each exponent. The ongoing research is now concentrated on generating NMR spectra for 14N7 in amino acids, furthering the understanding of nuclear spin dynamics in complex molecular systems.

La simulation numérique de la propagation d'ondes sismiques est un besoin actuel, par exemple pour modéliser les vibrations induites dans les sols par le trafic ferroviaire ou pour analyser la propagation d'ondes sismiques ou l'interaction sol-structure. La modélisation de ce type de problèmes est complexe et nécessite l'utilisation de méthodes numériques avancées. La méthode des éléments de frontière (boundary element method, BEM) est une méthode très efficace pour la solution de problèmes de dynamique dans des régions étendues (idéalisées comme non-bornées), en particulier après le développement des méthodes BEM accélérées par multipôle rapide (Fast Multipole Method, FMM), la méthode utilisée dans ce travail de thèse. La BEM est basée sur une formulation intégrale qui nécessite de discrétiser uniquement la frontière du domaine (i.e. une surface en 3-D) et prend implicitement en compte les conditions de radiation à l'infini. En revanche, la BEM nécessite la résolution d'un système linéaire dont la matrice est pleine et (pour la formulation par collocation de la BEM) non-symétrique. Cette méthode est donc trop onéreuse pour des problèmes de grandes dimensions (par exemple O(106) DDLs). L'application à la BEM de la méthode multipôle rapide multi-niveaux (multi-level fast multipole method, ou ML-FMM diminue considérablement la complexité et les besoins de mémoire affectant les formulations BEM classiques, rendant la BEM très compétitive pour modéliser la propagation des ondes élastiques. La version élastodynamique de la ML-FMBEM, dans une forme étendue aux domaines homogènes par morceaux, a par exemple été appliquée avec succès dans un travail précédent (thèse S. Chaillat, ENPC, 2008) pour résoudre les problèmes de propagation des ondes sismiques. Cette thèse vise a développer les capacités de la version élastodynamique fréquentielle de la ML-FMBEM dans deux directions. Premièrement, la formulation de la ML-FMBEM a été étendue au cas de matériaux viscoélastiques linéaires faiblement dissipatifs. Deuxièmement, la ML-FMBEM et la méthode des éléments finis (finite element method, FEM) ont été couplées afin de permettre la résolution de problèmes plus compliqués. En effet, le couplage FEM/FMBEM permet de profiter d'un côté de la flexibilité de la FEM pour la modélisation de structures de géométrie complexe ou présentant des non-linéarités de comportement, de l'autre côté de la prise en compte naturelle par la ML-FMBEM des ondes se propageant dans un milieu étendu et rayonnant à l'infini. De nouvelles perspectives d'application (par exemple prise en compte d'hétérogénéités, non-linéarités de comportement) sont ainsi ouvertes. Dans cette thèse, nous avons considéré deux stratégies pour coupler la FMBEM et la FEM avec l'objectif de résoudre les problèmes tridimensionnels de propagation des ondes harmoniques dans le temps et dans des domaines non-bornés. L'idée principale consiste à séparer une ou plusieurs sous-régions pouvant contenir des structures complexes, de fortes hétérogénéités ou des non-linéarités (modélisées au moyen de la FEM) du milieu propagatif complémentaire semi-infini et (visco-) élastique (modélisé au moyen de la FMBEM). Cette séparation est effectuée au moyen d'une décomposition de domaines sans recouvrement. Le deux approches proposées ont été mises en oeuvre, et une série d'expérimentations numériques a été effectuée pour les évaluer et les comparer / The numerical simulation of elastic wave propagation in unbounded media is a topical issue. This need arises in a variety of real life engineering problems, from the modelling of railway- or machinery-induced vibrations to the analysis of seismic wave propagation and soil-structure interaction problems. Due to the complexity of the involved geometries and materials behavior, modelling such situations requires sophisticated numerical methods. The Boundary Element method (BEM) is a very effective approach for dynamical problems in spatially-extended regions (idealized as unbounded), especially since the advent of fast BEMs such as the Fast Multipole Method (FMM) used in this work. The BEM is based on a boundary integral formulation which requires the discretization of the only domain boundary (i.e. a surface in 3-D) and accounts implicitly for the radiation conditions at infinity. As a main disadvantage, the BEM leads a priori to a fully-populated and (using the collocation approach) non-symmetrical coefficient matrix, which make the traditional implementation of this method prohibitive for large problems (say O(106) boundary DoFs). Applied to the BEM, the Multi-Level Fast Multipole Method (ML-FMM) strongly lowers the complexity in computational work and memory that hinder the classical formulation, making the ML-FMBEM very competitive in modelling elastic wave propagation. The elastodynamic version of the Fast Multipole BEM (FMBEM), in a form enabling piecewise-homogeneous media, has for instance been successfully used to solve seismic wave propagation problems in a previous work (thesis dissertation of S. Chaillat, ENPC, 2008). This thesis aims at extending the capabilities of the existing frequency-domain elastodynamic FMBEM in two directions. Firstly, the time-harmonic elastodynamic ML-FMBEM formulation has been extended to the case of weakly dissipative viscoelastic media. Secondly, the FMBEM and the Finite Element Method (FEM) have been coupled to take advantage of the versatility of the FEM to model complex geometries and non-linearities while the FM-BEM accounts for wave propagation in the surrounding unbounded medium. In this thesis, we consider two strategies for coupling the FMBEM and the FEM to solve three-dimensional time-harmonic wave propagation problems in unbounded domains. The main idea is to separate one or more bounded subdomains (modelled by the FEM) from the complementary semi-infinite viscoelastic propagation medium (modelled by the FMBEM) through a non-overlapping domain decomposition. Two coupling strategies have been implemented and their performances assessed and compared on several examples

[pt] O método fast multipole é um poderoso algoritmo para a modelagem num simples computador de mesa de problemas com muitos milhões de graus de liberdade. Sua combinação com o método de colocação dos elementos de contorno, que se baseia em soluções fundamentais com suporte global, conduz a um esquema cuja eficiência ou às vezes apenas exequibilidade de simulação não podem ser igualadas por qualquer outra ferramenta numérica. O objetivo básico da presente pesquisa é a consolidação de algoritmos computacionais previamente desenvolvidos na PUC-Rio em linguagem C++ para a análise de problemas tridimensionais de potencial. É aplicado um esquema de integração analítica – com precisão de máquina – para quando o elemento de contorno e ponto fonte estejam próximos, numa implementação específica para elementos triangulares de três nós. Para distâncias maiores, aplica-se um esquema de integração numérica adaptativa, que é computacionalmente mais rápido. Para grandes distâncias, é aplicado um esquema fast multipole reverso e duas vezes recursivo proposto em teses e dissertações anteriores, também com avaliação exata das integrais de contorno. Com isso, desenvolvimentos recentemente concluídos na PUC-Rio para problemas 3D puderam ser reconceituados e reformulados. A validação do programa implementado é feita por meio de alguns exemplos numéricos bem elucidativos. / [en] The fast multipole is a powerful algorithm for modelling on a simple desktop computer problems with many millions of degrees of freedom. Its combination with the collocation boundary element method, which is based on fundamental solutions with global support, leads to a scheme whose efficiency or sometimes just simulation feasibility cannot be matched by any other numerical tool. The basic goal of this research work is the consolidation of computer algorithms previously developed at PUC-Rio in language C++ for the analysis of threedimensional potential problems. An analytic, thus machine-precision, evaluation scheme of integrals for the case of close distances between boundary elements and source points is implemented for the specific case of three-node triangle elements. For larger distances an adaptative quadrature scheme is applied for the sake of saving computational effort. For very large distances a reverse fast multipole scheme previously implemented by M.Sc. and Ph.D. works is implemented – also making use of machine-precision boundary integral evaluations. This has ultimately led to a complete revisiting of the recent fast multipole developments carried out at PUC-Rio. The implemented code is validated by means of a few elucidative numerical examples.

Face à la complexité grandissante des convertisseurs statiques présents dans tout système électrique, les ingénieurs de conception ont besoin d'outils de modélisation électromagnétique de plus en plus performants, notamment en ce qui concerne la Compatibilité ÉlectroMagnétique (CEM). L'objectif de ce travail est de prendre en compte, sous la forme de capacités parasites, les couplages électriques en haute fréquence dans la modélisation CEM de dispositifs d'électronique de puissance. Plusieurs formulations intégrales basées sur la Méthode des Moments, ainsi que l'Adaptive Multi-Level Fast Multipole Method ont été développées et validées pour l'extraction de ces capacités équivalentes. Cette dernière méthode, qui permet d'accélérer les temps de calcul tout en limitant la place mémoire nécessaire (pas de stockage de matrice pleine), a été adaptée au problème pour garantir une meilleure précision des résultats en fonction du maillage. Un prototype de cet algorithme de calcul a été intégré dans le logiciel InCa3D, basée sur la méthode PEEC, permettant ainsi de construire un schéma électrique équivalent à constantes localisées où les effets capacitifs sont couplés au modèle résistif et inductif de la structure. Plusieurs cas tests, issus de la littérature ou d'applications industrielles, ont été simulés par le biais de ces schémas équivalents, soit dans un solveur circuit soit dans InCa3D, afin d'évaluer leurs performances CEM conduites et rayonnées. Enfin, les comparaisons réalisées avec des mesures ont donné de bons résultats et valident ainsi l'approche proposée. Une telle stratégie peut aisément faire partie de toute modélisation de type système, car elle permet de traiter des dispositifs de complexité industrielle sur une large bande de fréquences avec un modèle léger.

Driving aim of this study was to develop a solver which is accurate enough to be used in analysis and fast enough to be used in optimization purposes. As a first step, a three-dimensional potential flow solver is developed using Fast Multipole Boundary Element (FMBEM) for calculating the pressure distributions in non-lifting flows. It is a steady state solver which uses planar triangular unstructured mesh. After the geometry is introduced, the program creates a prescribed wake surface attached to the trailing edge(s), obtains a solution using panel elements on which the doublet and source strengths vary linearly. The reason for using FMBEM instead of classical BEM is the availability of solutions of systems having DOFs up to several millions within a few hours using a standard computer which is impossible to accomplish with classical BEM. Solutions obtained for different test cases are compared with the analytical solution (if applicable), the experimental data or the results obtained by JavaFoil.

Wind power is a renewable energy source that is today the fastest growing solution to reduce CO2 emissions in the electric energy mix. Upwind horizontal axis wind turbine with three blades has been the preferred technical choice for more than two decades. This horizontal axis concept is today widely leading the market. The current PhD thesis will cover an alternative type of wind turbine with straight blades and rotating along the vertical axis. A brief overview of the main differences between the horizontal and vertical axis concept has been made. However the main focus of this thesis is the aerodynamics of the wind turbine blades. Making aerodynamically efficient turbines starts with efficient blades. Making efficient blades requires a good understanding of the physical phenomena and effective simulations tools to model them. The specific aerodynamics for straight bladed vertical axis turbine flow are reviewed together with the standard aerodynamic simulations tools that have been used in the past by blade and rotor designer. A reasonably fast (regarding computer power) and accurate (regarding comparison with experimental results) simulation method was still lacking in the field prior to the current work. This thesis aims at designing such a method. Analytical methods can be used to model complex flow if the geometry is simple. Therefore, a conformal mapping method is derived to transform any set of section into a set of standard circles. Then analytical procedures are generalized to simulate moving multibody sections in the complex vertical flows and forces experienced by the blades. Finally the fast semi analytical aerodynamic algorithm boosted by fast multipole methods to handle high number of vortices is coupled with a simple structural model of the rotor to investigate potential aeroelastic instabilities. Together with these advanced simulation tools, a standard double multiple streamtube model has been developed and used to design several straight bladed rotor ranging from 2 kW to 20 kW. / Felaktigt tryckt som Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 704