Submitted by Maria Medeiros (maria.dilva1@ufcg.edu.br) on 2018-09-25T12:44:58Z No. of bitstreams: 1 VALÉRIO CARLOS DE ALMEIDA CRUZ - TESE (PPGEP) 2013.pdf: 2545282 bytes, checksum: 3f37053bbbe74448ce66d692fa5819c1 (MD5) / Made available in DSpace on 2018-09-25T12:44:58Z (GMT). No. of bitstreams: 1 VALÉRIO CARLOS DE ALMEIDA CRUZ - TESE (PPGEP) 2013.pdf: 2545282 bytes, checksum: 3f37053bbbe74448ce66d692fa5819c1 (MD5) Previous issue date: 2013-02-28 / Capes / O presente trabalho tem como objetivo o estudo teórico/experimental da sorção de água em compósitos poliméricos reforçados com fibras de macambira (Bromélia Laciniosa). Foi utilizado como matriz polimérica uma resina de poliéster insaturado e fibras de Macambira originárias do cariri paraibano. Os compósitos foram confeccionados com 70% de poliéster e 30% de fibras cortadas em tamanhos de aproximadamente 3 cm. Os ensaios de sorção de água foram realizados com amostras de 3 mm e 6 mm de espessura nas temperaturas de 25, 50 e 70°C. Uma modelagem matemática tridimensional transiente foi usada para predizer a transferência de massa durante a sorção de água destes compósitos. A cinética de sorção de água nos compósitos mostrou ser influenciada pela sua relação área/volume. Verificou-se que em tempos curtos, aproximadamente 50 horas, e temperatura de processo mais elevadas, os corpos com maior relação área/volume apresentam uma maior velocidade de sorção. Em tempos longos, os compósitos com maior relação área/volume e maior temperatura de processo apresentam maiores teores de água sorvida. O teor de umidade de equilíbrio dos compósitos com 30% de fibras de Macambira apresentaram valores de 16,8%, a 25°C, 17,00% a 50°C e 19,10% a 70ºC, para as espessuras de 3 mm, e de 12,5% a 25°C, 15,8% a 50°C e 14,8% a 70ºC, para a espessura de 6 mm. Resultados teóricos do teor de umidade médio dos compósitos foram comparados com dados experimentais e um bom ajuste foi obtido. Desta comparação, os coeficientes de difusão de massa foram obtidos para cada condição experimental. / This reseach aims to study theoretically and experimentally water absorption in polymer composites reinforced with macambira fiber (BromeliaLaciniosa). As polymer matrix was used unsaturated polyester resin and macambira fiber from cariri region of the Paraiba state. The composite samples were manufactured with 70% polyester resin and 30% macambira fiber (3cm length). Experiments were carried out in samples with 3 and 6 mm thickness at the temperatures 25, 50 and 70ºC. A transient 3D mathematical model was used to predict mass transfer during water sorption of the composites. It was verified that the water sorption kinetic is affected by area /volume relationships. For short time, approximately 50 h, the sample with lower area/volume relationships and higherprocess temperature presents a larger water absorption velocity, and for long times, these samples presents higher equilibrium water content. Equilibrium moisture content of the samples were 16.8% at 25ºC, 17.00%. at 50ºC and 19.10% at 70ºC, for 3 mm thickness, and 12.5% at 25ºC, 15.8% at 50ºC and 14.8% at 70 ºC, for 6 mm thickness. Predicted results of the moisture content of the composites were compared with experimental data, and a good agreement was verified. From this comparison diffusion coefficients were obtained for different experimental conditions.

Resumo: O objetivo da pesquisa descrita nesta tese foi estudar possíveis aplicações do método das rotações modificadas de Givens na solução de sistemas de equações lineares tipicamente observados em problemas de melhoramento animal. Duas aplicações foram consideradas: a predição de valores genéticos com base em informação fenotípica e genealógica, por meio da metodologia dos modelos mistos; e a predição de valores genéticos com base em informação molecular, obtida pela genotipagem de painéis densos de SNPs. Na primeira aplicação, delineou-se o emprego de um modelo animal reduzido, combinado a uma ordenação do sistema que permitiu uma abordagem multi-frontal de decomposição. As matrizes frontais foram definidas como sendo as partes da triangular superior pertinentes a cada rebanho. Com isso, o problema pôde ser desmembrado em n subproblemas em que n é o número de rebanhos. Um conjunto de programas foi desenvolvido de modo a decompor as matrizes de dados de cada rebanho independentemente, e depois combinar as informações de todos eles na solução do sistema triangular geral, por retro-substituição. Concluiu-se que o método pode ser empregado em um sistema para atualização de predições de valor genético sob modelo animal reduzido, em que se aninham os efeitos de vacas dentro de rebanhos. Na segunda aplicação, comparou-se o emprego das rotações de Givens com o método do Gradiente Conjugado, na solução de sistemas lineares envolvidos na estimação de efeitos de SNPs em valores genéticos. O método das rotações demandou menos tempo de processamento e mais memória. Concluiu-se que, dado o crescente avanço em capacidade computacional, o método das rotações pode ser um método numérico viável e apresenta a vantagem de permitir o cálculo dos erros-padrão das estimativas. / Abstract: The aim of this study was to investigate possible applications of the modified Givens rotations on the solution of linear systems that typically arise in animal breeding problems. Two applications were considered: prediction of breeding values based on phenotypes and relationships, using mixed model methods; and prediction of breeding values based on molecular information, using genotypes from high density SNP chips. In the first application, the use of a reduced animal model, combined with a specific ordering of the system, made it possible to apply a multi-frontal decomposition approach. The frontal matrices were defined as the parts of the upper triangular corresponding to each herd. In this way, the problem could be partitioned into n subproblems, where n is the number of herds. A set of programs was developed in order to factorize the data matrix of each herd independently, and then combine the information from all of them while solving the overall triangular system, by back-substitution. The conclusion was that Givens rotations can be used as a numerical method for updating predicted breeding values under a reduced animal model, if dam effects are nested within herds. In the second application, the modified Givens rotations were compared to the Conjugate Gradient method for solving linear systems that arise in the estimation of SNP effects on breeding values. Givens rotations required less processing time but a greater amount of high speed memory. The conclusion was that, given the increasing rate of advance in computer power, Givens rotations can be regarded as a feasible numerical method which presents the advantage that it allows for the calculation of standard errors of estimates. / Orientador: Sandra Aidar de Queiroz / Coorientador: Luiz Alberto Fries / Coorientador: Flávio Schramm Schenkel / Banca: João Meidanis / Banca: Ricardo da Fonseca / Banca: Roberto Carvalheiro / Banca: Adhemar Sanches / Doutor

Les processus markoviens déterministes par morceaux (PMDM) ont été introduits dans la littérature par M.H.A. Davis en tant que classe générale de modèles stochastiques non-diffusifs. Les PMDM sont des processus hybrides caractérisés par des trajectoires déterministes entrecoupées de sauts aléatoires. Dans cette thèse, nous développons des méthodes numériques adaptées aux PMDM en nous basant sur la quantification d'une chaîne de Markov sous-jacente au PMDM. Nous abordons successivement trois problèmes : l'approximation d'espérances de fonctionnelles d'un PMDM, l'approximation des moments et de la distribution d'un temps de sortie et le problème de l'arrêt optimal partiellement observé. Dans cette dernière partie, nous abordons également la question du filtrage d'un PMDM et établissons l'équation de programmation dynamique du problème d'arrêt optimal. Nous prouvons la convergence de toutes nos méthodes (avec le plus souvent des bornes de la vitesse de convergence) et les illustrons par des exemples numériques. / Piecewise-deterministic Markov processes (PDMP’s) have been introduced by M.H.A. Davis as a general class of non-diffusive stochastic models. PDMP’s are hybrid Markov processes involving deterministic motion punctuated by random jumps. In this thesis, we develop numerical methods that are designed to fit PDMP's structure and that are based on the quantization of an underlying Markov chain. We deal with three issues : the approximation of expectations of functional of a PDMP, the approximation of the moments and of the distribution of an exit time and the partially observed optimal stopping problem. In the latter one, we also tackle the filtering of a PDMP and we establish the dynamic programming equation of the optimal stopping problem. We prove the convergence of all our methods (most of the time, we also obtain a bound for the speed of convergence) and illustrate them with numerical examples.

La production de carburants est possible à partir d’eau, d’énergie solaire et de CO2 par la voie de la photosynthèse artificielle. L’optimisation de ce processus est un thème de recherche de l’Institut Pascal. À la petite échelle contrôlant ce procédé, il est indispensable de déterminer les propriétés radiatives des microalgues photosynthétiques pour résoudre l’équation de transfert radiatif au sein des photobioréacteurs. La grande variété des micro-organismes liée à la forme, à l’élongation et aux paramètres de taille fait que la mise en œuvre des méthodes numériques existantes échoue pour des raisons de précision ou de capacité mémoire. De nombreuses communautés scientifiques se heurtent à ce problème d’électromagnétisme non encore résolu surtout pour les particules de grands paramètres de taille. Les travaux réalisés dans le cadre de cette thèse ont consisté à résoudre ce problème par la méthode modale de Fourier, une méthode numérique a priori développée et optimisée pour modéliser les problèmes de l’optique électromagnétique. Dans cette méthode, chaque micro-organisme est approché par un empilement de couches ce qui revient à approcher son profil par des marches d’escalier. L’approche proposée a été validée par comparaison avec les résultats disponibles dans la littérature. Une validation expérimentale des calculs théoriques a également été faite dans le domaine des micro-ondes grâce à une collaboration avec l’équipe HIPE de l’Institut Fresnel (Marseille, UMR 7249). Les résultats obtenus montrent la pertinence de la méthode développée. / The production of fuels is possible from water, solar energy and CO2 through artificial photosynthesis. The optimization of this process is a research topic of Pascal Institute. At a small scale controlling this process, it is essential to determine the radiative properties of photosynthetic microalgae to solve the radiative transfer equation in photobioreactors. The wide variety of microorganisms related to the form, the elongation and size parameters make that the implementation of existing numerical methods fails because of lack of accuracy or memory. Many scientific communities face this problem of electromagnetism unresolved especially for particles of large size settings. The work achieved in this research is aimed at solving this problem by the Fourier modal method which is a numerical method first developed and optimized for modelling the electromagnetic optics problems. In this method, each microorganism is approached by a stack of layers which leads to replace the profile by the staircase approximation. The proposed approach was validated by comparison with results available in the literature. An experimental validation of theoretical calculations was also made in the microwave spectrum thanks to a collaboration with the HIPE team from Fresnel Institute (Marseille, UMR 7249). The results show the accomodation of the developed method.

Cette thèse est constituée de deux parties indépendantes. Dans le premier chapitre, nous introduisons une méthode numérique permettant d'intégrer des équations aux dérivées partielles représentant la dynamique Hamiltonienne de théories des champs. Cette méthode est un intégrateur multi-symplectique qui préserve localement le tenseur énergie-impulsion sur de très longues périodes de temps et avec précision. Son principal avantage est d'être extrêmement simple tout en restant bien définie localement. Nous la mettons à l'épreuve sur le cas particulier du modèle phi^4 en 1+1 dimensions; nous expliquons également comment l'implémenter en dimensions supérieures. De plus, nous faisons une présentation géométrique de la structure multi-symplectique et nous introduisons une construction permettant de résoudre le problème de dégénérescence pouvant l'affecter.Le second chapitre traite d'aspects hors équilibre dans les systèmes statistiques: nous nous intéressons en particulier à la question de l'impact d'un taux de refroidissement fini lors d'une trempe à travers une transition de phase du second ordre. Pour décrire plus fidèlement le régime hors équilibre qui se produit avant la transition de phase, nous étendons le mécanisme dit de Kibble-Zurek. Nous décrivons comment la taille caractéristique des objets géométriques présents dans le système dépend du temps et du taux de refroidissement; ceci, avant et une fois le point critique atteint. Ces prédictions théoriques sont mises à l'épreuve sur l'exemple du modèle d'Ising ferromagnétique. Nous décrivons également les propriétés géométriques des domaines qui apparaissent dans le système au cours de la dynamique de refroidissement. / This thesis is made up of two independent parts. In the first chapter, we introduce a novel numerical method to integrate partial differential equations representing the Hamiltonian dynamics of field theories. It is a multi-symplectic integrator that locally conserves the stress-energy tensor with an excellent precision over very long periods. Its major advantage is that it is extremely simple (it is basically a centered box scheme) while remaining locally well defined. We put it to the test in the case of the non-linear wave equation (with quartic potential) in one spatial dimension, and we explain how to implement it in higher dimensions. A formal geometric presentation of the multi-symplectic structure is also given as well as a technical trick allowing to solve the degeneracy problem that potentially accompanies the multi-symplectic structure. In the second chapter, we address the issue of the influence of a finite cooling rate while performing a quench across a second order phase transition. We extend the Kibble-Zurek mechanism to describe in a more faithfully way the out-of-equilibrium regime of the dynamics before crossing the transition. We describe the time and cooling rate dependence of the typical growing size of the geometric objects, before and when reaching the critical point. These theoretical predictions are demonstrated through a numerical study of the emblematic kinetic ferromagnetic Ising model on the square lattice. A description of the geometric properties of the domains present in the system in the course of the annealing and when reaching the transition is also given.

Thesis (MEng)--University of Stellenbosch, 2000. / ENGLISH ABSTRACT: This study investigates the implementation of the finite volume numerical method applicable to non-orthogonal control volumes and the application of the method to calculate the thermo-flow field within the collector area of a solar chimney power generating plant. The discretisation of the governing equations for the transient, Newtonian, incompressible and turbulent fluid flow, including heat transfer, is presented for a non-orthogonal coordinate frame. The standard k - E turbulence model, modified to include rough surfaces, is included and evaluated in the method. An implicit solution procedure (SIP-semi implicit procedure) as an alternative to a direct solution procedure for the calculation of the flow field on nonstaggered grids is investigated, presented and evaluated in this study. The Rhie and Chow interpolation practice was employed with the pressurecorrection equation to eliminate the presence of pressure oscillations on nonstaggered grids. The computer code for the solution of the three-dimensional thermo-flow fields is developed in FORTRAN 77. The code is evaluated against simple test cases for which analytical and experimental results exist. It is also applied to the analysis of the thermo-flow field of the air flow through a radial solar collector. KEYWORDS: NUMERICAL METHOD, FINITE VOLUME, NON-ORTHOGONAL, k+-e TURBULENCE MODEL, SIP / AFRIKAANSE OPSOMMING: Die studie ondersoek die implementering van 'n eindige volume numeriese metode van toepassing op nie-ortogonale kontrole volumes asook die toepassing van die metode om die termo-vloei veld binne die kollekteerder area van 'n sonskoorsteen krag aanleg te bereken. Die diskretisering van die behoudsvergelykings vir die tyd-afhanlike, Newtonse, onsamedrukbare en turbulente vloei, insluitende hitteoordrag, word beskryf vir 'n nie-ortogonale koordinaatstelsel. Die standaard k - E turbulensiemodel, aangepas om growwe oppervlakrandvoorwaardes te hanteer, is ingesluit en geevalueer in die studie. 'n Implisiete oplossings metode (SIP-semi implisiete prosedure) as alternatief vir 'n direkte oplossingsmetode is ondersoek en geimplimenteer vir die berekening van die vloeiveld met nie-verspringde roosters. 'n Rhie en Chow interpolasie metode is gebruik tesame met die drukkorreksie-vergelyking ten einde ossilasies in die drukveld in die nie-verspringde roosters te vermy. Die rekenaarkode vir die oplossing van die drie dimensionele termo-vloeiveld is ontwikkel in FORTRAN 77. Die kode is geevalueer teen eenvoudige toetsprobleme waarvoor analitiese en eksperimentele resultate bestaan. Die kode IS ook gebruik om die termo-vloeiveld binne 'n radiale son kollekteerder te analiseer. SLEUTELWOORDE: NUMERIESE METODE, EINDIGE VOLUME, NIE-ORTOGONAAL, k - E TURBULENSIE MODEL, SIP

We investigate the simulations of the the Schrödinger equation using the onedimensional quantum lattice Boltzmann (QLB) scheme and the irregular behaviour of solution. We isolate error due to approximation of the Schrödinger solution with the non-relativistic limit of the Dirac equation and numerical error in solving the Dirac equation. Detailed analysis of the original scheme showed it to be first order accurate. By discretizing the Dirac equation consistently on both sides we derive a second order accurate QLB scheme with the same evolution algorithm as the original and requiring only a one-time unitary transformation of the initial conditions and final output. We show that initializing the scheme in a way that is consistent with the non-relativistic limit supresses the oscillations around the Schrödinger solution. However, we find the QLB scheme better suited to simulation of relativistic quantum systems governed by the Dirac equation and apply it to the Klein paradox. We reproduce the quantum tunnelling results of previous research and show second order convergence to the theoretical wave packet transmission probability. After identifying and correcting the error in the multidimensional extension of the original QLB scheme that produced asymmetric solutions, we expand our second order QLB scheme to multiple dimensions. Next we use the QLB scheme to simulate Klein tunnelling of massless charge carriers in graphene, compare with theoretical solutions and study the dependence of charge transmission on the incidence angle, wave packet and potential barrier shape. To do this we derive a representation of the Dirac-like equation governing charge carriers in graphene for the one-dimensional QLB scheme, and derive a two-dimensional second order graphene QLB scheme for more accurate simulation of wave packets. We demonstrate charge confinement in a graphene device using a configuration of multiple smooth potential barriers, thereby achieving a high ratio of on/off current with potential application in graphene field effect transistors for logic devices. To allow simulation in magnetic or pseudo-magnetic fields created by deformation of graphene, we expand the scheme to include vector potentials. In addition, we derive QLB schemes for bilayer graphene and the non-linear Dirac equation governing Bose-Einstein condensates in hexagonal optical lattices.

This thesis investigates the high-order hierarchical finite element method, also known as the finite element p-version, as a computationally-efficient technique for generating numerical solutions to the cardiac monodomain equation. We first present it as a uniform-order method, and through an a priori error bound we explain why the associated cardiac cell model must be thought of as a PDE and approximated to high-order in order to obtain the accuracy that the p-version is capable of. We perform simulations demonstrating that the achieved error agrees very well with the a priori error bound. Further, in terms of solution accuracy for time taken to solve the linear system that arises in the finite element discretisation, it is more efficient that the state-of-the-art piecewise linear finite element method. We show that piecewise linear FEM actually introduces quite significant amounts of error into the numerical approximations, particularly in the direction perpendicular to the cardiac fibres with physiological conductivity values, and that without resorting to extremely fine meshes with elements considerably smaller than 70 micrometres, we can not use it to obtain high-accuracy solutions. In contrast, the p-version can produce extremely high accuracy solutions on meshes with elements around 300 micrometres in diameter with these conductivities. Noting that most of the numerical error is due to under-resolving the wave-front in the transmembrane potential, we also construct an adaptive high-order scheme which controls the error locally in each element by adjusting the finite element polynomial basis degree using an analytically-derived a posteriori error estimation procedure. This naturally tracks the location of the wave-front, concentrating computational effort where it is needed most and increasing computational efficiency. The scheme can be controlled by a user-defined error tolerance parameter, which sets the target error within each element as a proportion of the local magnitude of the solution as measured in the H^1 norm. This numerical scheme is tested on a variety of problems in one, two and three dimensions, and is shown to provide excellent error control properties and to be likely capable of boosting efficiency in cardiac simulation by an order of magnitude. The thesis amounts to a proof-of-concept of the increased efficiency in solving the linear system using adaptive high-order finite elements when performing single-thread cardiac simulation, and indicates that the performance of the method should be investigated in parallel, where it can also be expected to provide considerable improvement. In general, the selection of a suitable preconditioner is key to ensuring efficiency; we make use of a variety of different possibilities, including one which can be expected to scale very well in parallel, meaning that this is an excellent candidate method for increasing the efficiency of cardiac simulation using high-performance computing facilities.

<p>The continuous trend in gas turbine design towards lighter, more powerful and more reliable engines on one side and use of alternative fuels on the other side renders flutter problems as one of the paramount challenges in engine design. Flutter denotes a self-excited and self-sustained aeroelastic instability phenomenon that can lead to material fatigue and eventually damage of structure in a short period of time unless properly damped. The design for flutter safety involves the prediction of unsteady aerodynamics as well as structural dynamics that is mostly based on in-house developed numerical tools. While high confidence has been gained on the structural side unanticipated flutter occurrences during engine design, testing and operation evidence a need for enhanced validation of aerodynamic models despite the degree of sophistication attained. The continuous development of these models can only be based on the deepened understanding of underlying physical mechanisms from test data.</p><p>As a matter of fact most flutter test cases treat the turbomachine flow in two-dimensional manner indicating that the problem is solved as plane representation at a certain radius rather than representing the complex annular geometry of a real engine. Such considerations do consequently not capture effects that are due to variations in the third dimension, i.e. in radial direction. In this light the present thesis has been formulated to study three-dimensional effects during flutter in the annular environment of a low-pressure turbine blade row and to describe the importance on prediction of flutter stability. The work has been conceived as compound experimental and computational work employing a new annular sector cascade test facility. The aeroelastic response phenomenon is studied in the influence coefficient domain having one blade oscillating in various three-dimensional rigid-body modes and measuring the unsteady response on several blades and at various radial positions. On the computational side a state-of-the-art industrial numerical prediction tool has been used that allowed for two-dimensional and three-dimensional linearized unsteady Euler analyses.</p><p>The results suggest that considerable three-dimensional effects are present, which are harming prediction accuracy for flutter stability when employing a two-dimensional plane model. These effects are mainly apparent as radial gradient in unsteady response magnitude from tip to hub indicating that the sections closer to the hub experience higher aeroelastic response than their equivalent plane representatives. Other effects are due to turbomachinery-typical three-dimensional flow features such as hub endwall and tip leakage vortices, which considerably affect aeroelastic prediction accuracy. Both effects are of the same order of magnitude as effects of design parameters such as reduced frequency, flow velocity level and incidence. Although the overall behavior is captured fairly well when using two-dimensional simulations notable improvement has been demonstrated when modeling fully three-dimensional and including tip clearance.</p>

In this master's thesis, a numerical model of groundwater flow in a contaminated area of Hradec Králové was created. After that, a circulation well was introduced. Two circulation well variants, which differ in the amount of pumped water, were examined. All simulations were performed with the aid of a finite element solver Feflow 5.2. The values of hydraulic head resulting from the mathematical model are in a good agreement with those obtained from the field measurement. The groundwater flow present in the area of interest exhibits south to southwest direction. After introducing the circulation well, I focused on the influence of the amount of pumped water on the groundwater flow. The outcome of this observation was that during the higher volume pumping, the circulation cell is larger and therefore has a higher influence on the groundwater flow. I evaluated that it is more efficient to pump a higher amount of water in the investigated area.