This thesis investigates the loss of high mass ions due to the initial thermal energy in ion trap mass analyzers. It provides an analytical expression for estimating the percentage loss of ions of a given mass at a particular temperature, in a trap operating with a set of conditions. The investigations have been carried out on quadrupole and cylindrical ion trap geometries. The three-dimensional Maxwellian velocity distribution function has been assumed to derive an expression for the percentage of ions lost. Adopting an approximation based on the observed escape velocity profiles of ions, an expression for the percentage loss of ions of a given mass has been derived as a function of the temperature for an ensemble of ions, its mass and its escape velocity. An analytical expression for the escape velocity has also been developed. It is seen that the escape velocity is a function of the trapping field, drive frequency and ion mass. Because the trapping field is determined by trap design parameters and operating conditions, it has been possible to study the influence of these parameters on ion loss. The parameters investigated include ion temperature, magnitude of the initial potential applied to the ring electrode (which determines the low mass cut-off), trap size, dimensions of apertures in the endcap electrodes and RF drive frequency. The studies demonstrate that ion loss due to initial thermal energy increases with increase in mass and that ion escape occurs in the radial direction. Reduction in the loss of high mass ions is favoured by lower ion temperatures, increasing low mass cut-off, increasing trap size, and higher RF drive frequencies. The dimensions of the apertures in the endcap electrodes do not influence ion loss in the range of aperture sizes considered.

Micromagnetics is a continuum mechanics theory of magnetic materials widely used in industry and academia. In this thesis we describe a complete numerical method, with a number of novel components, for the computational solution of dynamic micromagnetic problems by solving the Landau-Lifshitz-Gilbert (LLG) equation. In particular we focus on the use of the implicit midpoint rule (IMR), a time integration scheme which conserves several important properties of the LLG equation. We use the finite element method for spatial discretisation, and use nodal quadrature schemes to retain the conservation properties of IMR despite the weak-form approach. We introduce a novel, generally-applicable adaptive time step selection algorithm for the IMR. The resulting scheme selects error-appropriate time steps for a variety of problems, including the semi-discretised LLG equation. We also show that it retains the conservation properties of the fixed step IMR for the LLG equation. We demonstrate how hybrid FEM/BEM magnetostatic calculations can be coupled to the LLG equation in a monolithic manner. This allows the coupled solver to maintain all properties of the standard time integration scheme, in particular stability properties and the energy conservation property of IMR. We also develop a preconditioned Krylov solver for the coupled system which can efficiently solve the monolithic system provided that an effective preconditioner for the LLG sub-problem is available. Finally we investigate the effect of the spatial discretisation on the comparative effectiveness of implicit and explicit time integration schemes (i.e. the stiffness). We find that explicit methods are more efficient for simple problems, but for the fine spatial discretisations required in a number of more complex cases implicit schemes become orders of magnitude more efficient.

Cieľom predloženej diplomovej práce je numerické riešenie šírenia elektromagnetických vĺn v tuneli. Za týmto účelom bola sformulovaná integrálna rovnica a numericky riešená pomocou metódy hraničných prvkov (BEM). Implementácia v prostredí MATLAB sľubne poukazuje na nízke výpočtové nároky oproti štandardným diferenciálnych diskretizačným metódam. Súčasťou projektu je vykreslenie rozloženia elektromagnetického poľa pre rôzne profily tunelov. Overenie výsledkov je vykonané pomocou zjednodušeného analytického modelu. V rámci práce je pozorované štúdium vplyvov zmien profilu tunela a rôznych impedančných podmienok na stenách tunela na výsledné rozloženie elektromagnetického poľa vo vnútri tunela.

This master’s thesis deals with the computational simulation of low-frequency noise inside the cabin of small commercial airplane VUT 100 Cobra. For this low-frequncy range deterministic methods: Final Element Method (FEM) and Boundary Element Method (BEM) are used for simulation of the dynamic behaviour of the object. FEM has been used to compute eigenmodes and eigenfrequences of the structure of the aeroplane cabin and of the acoustic space inside cabin. Then response to harmonic excitation of engine represented by unit forces in place of contact has been computed. Obtained velocities on the surface of the cabin are then used as the basis for the noise calculation inside the cabin using BEM. After that effect of some construction modifications on sound level inside cabin are evaluated by computational modelling.

The parallel version of precondition techniques is developed for matrices arising from the Galerkin boundary element method for two-dimensional domains with Dirichlet boundary conditions. Results were obtained for implementations on a transputer network as well as on an nCUBE-2 parallel computer showing that iterative solution methods are very well suited for a MIMD computer. A comparison of numerical results for iterative and direct solution methods is presented and underlines the superiority of iterative methods for large systems.

Dynamic soil-structure interaction problems are characterized by an unbounded soil-domain and thus by radiation damping. This radiation damping arises due to wave propagation from the excited structure into the subsoil and may lead to a reduction of the structural response. A consistent description of this radiation damping has been carried out by means of different concepts. A widely used approach truncates the unbounded medium by a special kind of absorbing boundaries which are free of artificial reflection. The resulting finite domain can be treated as usually by finite elements. In this report, an alternative method to represent an unbounded medium in a dynamic analysis is presented. In principle, it is a conjunction of the boundary element method (BEM) in the frequency domain to reproduce the far-field and the finite element method (FEM) in the time domain to analyze the near-field. This alternative procedure avoids the introduction of any artificial boundaries. The procedure is based on a rational approximation of the dynamic stiffness of the unbounded domain in the frequency-domain. In this report, the dynamic stiffness of the unbounded domain is obtained from the BEM. The matrix-valued coefficients of the rational approximation function are determined by means of a least-square procedure. The time-domain representation is achieved by splitting the rational force-displacement relation into a series of linear functions in the frequency-domain corresponding with first order differential equations in the time-domain. This splitting process has been demonstrated as numerically effective and in addition, no Fourier transformation is necessary. In this thesis, dynamic soil-structure interaction problems with a relatively large number of degrees of freedom have been examined. These degrees of freedom arise from the discretization of the coupling interface, internal variables from the splitting procedure and from modeling the structure. The new method is especially suitable for systems with transient excitations as arising from rotating machines at startup and shutdown. The theoretical part of the thesis contains elements of system theory and discusses particularly stability problems arising from the rational approximation. The practical part presents a large amount of convergence studies and numerical results for layered soil and finally represents the propagation damping as a kind of damping ratio which is typically used in elementary structural dynamics. / In der Dynamik der Boden-Bauwerk-Interaktion wird der Boden in vielen Fällen durch ein unbegrenztes elastisches Medium beschrieben, wodurch das Phänomen der Abstrahldämpfung begründet wird. Diese Dämpfung entsteht durch Energietransfer von der erregten Struktur in den Boden durch Wellenausbreitung und reduziert somit die Strukturschwingungen. Um das infinite Bodengebiet dennoch durch finite Elemente beschreiben zu können, werden üblicherweise als Hilfsmaßnahme künstliche sogenannte absorbierende Ränder eingeführt. In dieser Arbeit wird eine alternative Methode zur Darstellung des unbegrenzten Mediums in der Dynamik vorgelegt. Im Prinzip handelt es sich um eine Kopplung der Rand-Element-Methode (REM) für den unendlichen Boden (das sogenannte Fernfeld) im Frequenzbereich und der Finite-Element-Methode (FEM) für das Nahfeld im Zeitbereich. Dieses alternative Verfahren vermeidet die Einführung künstlicher Ränder. Das Verfahren basiert auf einer rationalen Beschreibung der dynamischen Steifigkeit des Fernfeldes im Frequenzbereich. Diese Steifigkeit wird in der vorliegenden Arbeit durch die Rand-Element-Methode erzeugt. Die Matrix-wertigen Koeffizienten der rationalen Frequenzfunktion werden durch Minimierung des Fehlerquadrates berechnet. Die Transformation dieser Frequenzdarstellung in den Zeitbereich gelingt durch algebraische Überführung der rationalen Funktion in ein in der Frequenz lineares Hypersystem mit einer zugeordneten Zustandsgleichung erste Ordnung im Zeitbereich. Dieser Prozess hat sich als numerisch effektiv erwiesen und erfordert darüberhinaus keine Fourier-Transformation. Das entwickelte Vorgehen wird in dieser Arbeit an Problemen der dynamischen Boden-Bauwerk-Interaktion mit einer großen Anzahl von Freiheitsgraden erprobt. Diese Freiheitsgrade folgen aus der Diskretisierung in der Koppelfuge zwischen Boden und Struktur, der Diskretisierung der Struktur selbst und aus der Überführung in das Hypersystem mittels interner Variablen. Das neue Verfahren eignet sich insbesondere für Systeme mit transienter Erregung, wie sie beim An- und Auslaufen von Rotationsmaschinen ensteht. Der theoretische Teil der Arbeit wird geprägt durch Elemente der Systemtheorie und setzt sich zudem mit typischen Stabilitätsproblemen auseinander, die aus der rationalen Beschreibung entstehen. Der praktische Teil präsentiert Konvergenzstudien und numerische Ergebnisse für Boden-Bauwerk- Interaktionsprobleme mit geschichtetem Boden bei transienter Erregung mit Resonanzdurchlauf. Zudem gelingt eine Darstellung der Abstrahldämpfung in Form des Dämpfungsgrades D, wie er in der klassischen Strukturdynamik verwendet wird.

[pt] Apresenta-se uma formulação do método híbrido dos elementos de contorno para a análise de problemas planos de potencial e de elasticidade que, apesar de completamente geral para domínios finitos, é mais apropriada a aplicações de mecânica da fratura. A formulação exige integrações apenas ao longo do contorno e usa como soluções fundamentais, para interpolar campos no domínio, funções generalizadas do tipo Westergaard, inspiradas numa proposta feita por Tada et al. em 1993. Os conceitos de elementos de contorno são semelhantes aos conceitos apresentados por Crouch e Starfield em 1983, mas em um contexto variacional que permite interpretações mecânicas das equações matriciais resultantes. Problemas de topologia geral podem ser modelados, como ilustrado para domínios infinitos ou multiplamente conexos. A formulação é diretamente aplicável à solução de problemas de placas com entalhes ou trincas curvas internas ou de bordo, pois permite a descrição adequada de altos gradientes de tensão, sendo uma ferramenta simples para a avaliação de fatores de intensidade de tensão. Além disso, é possível determinar, num processo iterativo, a zona plástica ao redor da ponta de uma trinca. Esta tese tem foco no desenvolvimento matemático da formulação para problemas de potencial e de elasticidade. Vários exemplos numéricos de validação são apresentados. / [en] A particular implementation of the hybrid boundary element method is presented for the two dimensional analysis of potential and elasticity problems, which, although general in concept, is suited for fracture mechanics applications. The formulation requires integrations only along the boundary and uses fundamental solutions to interpolate fields in the domain. Generalized Westergaard stress functions, as proposed by Tada et al in 1993, are used as the problem s fundamental solutions. The proposed formulation leads to displacement-based concepts that resemble those presented by Crouch and Starfield, although in a variational framework that leads to matrix equations with sound mechanical meanings. Problems of general topology, such as in the case of unbounded and multiply-connected domains, may be modeled. The formulation, which is directly applicable to notches and generally curved, internal or external cracks, is especially suited for the description of the stress field in the vicinity of crack tips and is an easy means of evaluating stress intensity factors. The plastic phenomenon is taken into account around the crack tip through an iterative process. This thesis focuses on the mathematical fundamentals of the formulation of potential and elasticity problems. Several validating numerical examples are presented.

Cette thèse porte sur l'étude théorique et numérique des méthodes rapides pour résoudre les équations de l'élastodynamique 3D en domaine fréquentiel, et se place dans le cadre d'une collaboration avec la société Shell en vue d'optimiser la convergence des problèmes d'inversion sismique. La méthode repose sur l'utilisation des éléments finis de frontière (BEM) pour la discrétisation et sur les techniques de matrices hiérarchiques (H-matrices) pour l'accélération de la résolution du système linéaire. Dans le cadre de cette thèse on a développé un solveur direct pour les BEMs en utilisant une factorisation LU et un stockage hiérarchique. Si le concept des H-matrices est simple à comprendre, sa mise en oeuvre requiert des développements algorithmiques importants tels que la gestion de la multiplication de matrices représentées par des structures différentes (compressées ou non) qui ne comprend pas mois de 27 sous-cas. Un autre point délicat est l'utilisation des méthodes d'approximations par matrices compressées (de rang faible) dans le cadre des problèmes vectoriels. Une étude algorithmique a donc été faite pour mettre en oeuvre la méthode des H-matrices. Nous avons par ailleurs estimé théoriquement le rang faible attendu pour les noyaux oscillants, ce qui constitue une nouveauté, et montré que la méthode est utilisable en élastodynamique. En outre on a étudié l'influence des divers paramètres de la méthode en acoustique et en élastodynamique 3D, à fin de calibrer leur valeurs numériques optimales. Dans le cadre de la collaboration avec Shell, un cas test spécifique a été étudié. Il s'agit d'un problème de propagation d'une onde sismique dans un demi-espace élastique soumis à une force ponctuelle en surface. Enfin le solveur direct développé a été intégré au code COFFEE développé a POEMS (environ 25000 lignes en Fortran 90) / This thesis focuses on the theoretical and numerical study of fast methods to solve the equations of 3D elastodynamics in frequency-domain. We use the Boundary Element Method (BEM) as discretization technique, in association with the hierarchical matrices (H-matrices) technique for the fast solution of the resulting linear system. The BEM is based on a boundary integral formulation which requires the discretization of the only domain boundaries. Thus, this method is well suited to treat seismic wave propagation problems. A major drawback of classical BEM is that it results in dense matrices, which leads to high memory requirement (O (N 2 ), if N is the number of degrees of freedom) and computational costs.Therefore, the simulation of realistic problems is limited by the number of degrees of freedom. Several fast BEMs have been developed to improve the computational efficiency. We propose a fast H-matrix based direct BEM solver.

[pt] Apresenta-se neste trabalho um procedimento de análise de propagação de trincas a partir de um programa de computador baseado na formulação do método consistente dos elementos de contorno para problemas bidimensionais. Este método tem como uma das suas principais características a solução exata dos problemas de singularidade presentes na formulação. Além disso, com esta metodologia é possível representar a geometria da trinca com aberturas micrométricas, de forma semelhante ao observado em ensaios laboratoriais. Neste estudo, são analisados os resultados de propagação em três estruturas com geometrias distintas, cada estrutura submetida a diferentes combinações de carga, com o objetivo de reproduzir modos puros de carregamento I e II, assim como modo misto de carregamento. É realizado um estudo sobre o tamanho dos incrementos utilizados nos modelos e do ângulo de propagação, possibilitando determinar que o tamanho ideal dos elementos de novos trechos deve se limitar à mesma dimensão dos elementos vizinhos, evitando possíveis erros numéricos, enquanto o ângulo de propagação pode ser determinado utilizando os fatores de intensidade de tensão (FIT) KI e KII, empregando o conceito de tensão principal máxima. O FIT é obtido por meio de deslocamentos recíprocos próximos à ponta da trinca, sendo realizado um estudo com um exemplo de referência para medir a confiabilidade da técnica, com diferenças de no máximo 7 por cento. O desempenho observado utilizando a metodologia adotada neste estudo é comparado com outros resultados encontrados na literatura, mostrando caminhos de propagação de trinca semelhantes em todas as simulações. No decorrer do trabalho são explicados os conceitos de mecânica da fratura linearmente elástica e da geometria da trinca adotada, assim como o desenvolvimento do código computacional. / [en] This work presents a crack propagation analysis procedure on a computer program based on the consistent boundary element formulation for two-dimensional problems. This method has as one of its main features the exact solution of the singularity problems present in the formulation. In addition, with this methodology it is possible to represent the crack geometry with micrometric openings, similar to the cracks presented in laboratory tests. In this study, the propagation results in three structures with different geometries are analyzed, each structure subjected to different load combinations, in order to reproduce pure loading modes I and II, as well as mixed loading modes. A study is carried out on the size of the increments used in the models and on the propagation angle, making it possible to determine that the ideal size of the elements of new sections should be limited to the same dimension of the neighboring elements, avoiding possible numerical errors, while the propagation angle can be determined using the stress intensity factors (FIT) KI e KII, employing the concept of maximum principal stress. The FIT is obtained through reciprocal displacements close to the crack tip, and a study is carried out with a reference example to measure the reliability of the technique, with differences of at most 7 per cent. The performance observed using the methodology adopted in this study is compared with other results found in literature, showing similar crack propagation paths in all simulations. In the course of the chapters, the concepts of linearly elastic fracture mechanics and the adopted crack geometry are explained, as well as the development of the computational code.

This work addresses the question of the efficient numerical solution of time-domain boundary integral equations with retarded potentials arising in the problems of acoustic and electromagnetic scattering. The convolutional form of the time-domain boundary operators allows to discretize them with the help of Runge-Kutta convolution quadrature. This method combines Laplace-transform and time-stepping approaches and requires the explicit form of the fundamental solution only in the Laplace domain to be known. Recent numerical and analytical studies revealed excellent properties of Runge-Kutta convolution quadrature, e.g. high convergence order, stability, low dissipation and dispersion. As a model problem, we consider the wave scattering in three dimensions. The convolution quadrature discretization of the indirect formulation for the three-dimensional wave equation leads to the lower triangular Toeplitz system of equations. Each entry of this system is a boundary integral operator with a kernel defined by convolution quadrature. In this work we develop an efficient method of almost linear complexity for the solution of this system based on the existing recursive algorithm. The latter requires the construction of many discretizations of the Helmholtz boundary single layer operator for a wide range of complex wavenumbers. This leads to two main problems: the need to construct many dense matrices and to evaluate many singular and near-singular integrals. The first problem is overcome by the use of data-sparse techniques, namely, the high-frequency fast multipole method (HF FMM) and H-matrices. The applicability of both techniques for the discretization of the Helmholtz boundary single-layer operators with complex wavenumbers is analyzed. It is shown that the presence of decay can favorably affect the length of the fast multipole expansions and thus reduce the matrix-vector multiplication times. The performance of H-matrices and the HF FMM is compared for a range of complex wavenumbers, and the strategy to choose between two techniques is suggested. The second problem, namely, the assembly of many singular and nearly-singular integrals, is solved by the use of the Huygens principle. In this work we prove that kernels of the boundary integral operators $w_n^h(d)$ ($h$ is the time step and $t_n=nh$ is the time) exhibit exponential decay outside of the neighborhood of $d=nh$ (this is the consequence of the Huygens principle). The size of the support of these kernels for fixed $h$ increases with $n$ as $n^a,a<1$, where $a$ depends on the order of the Runge-Kutta method and is (typically) smaller for Runge-Kutta methods of higher order. Numerical experiments demonstrate that theoretically predicted values of $a$ are quite close to optimal. In the work it is shown how this property can be used in the recursive algorithm to construct only a few matrices with the near-field, while for the rest of the matrices the far-field only is assembled. The resulting method allows to solve the three-dimensional wave scattering problem with asymptotically almost linear complexity. The efficiency of the approach is confirmed by extensive numerical experiments.