Orientadores: Amauri Garcia, Noé Cheung / Tese (doutorado) - Universidade Estadual de Campinas, Faculdade de Engenharia Mecânica / Made available in DSpace on 2018-08-19T13:50:05Z (GMT). No. of bitstreams: 1 Meza_ElisangeladosSantos_D.pdf: 7739913 bytes, checksum: 108f0e9d65aebb5c6a368f2a3379c054 (MD5) Previous issue date: 2012 / Resumo: Em um estudo completo da solidificação, a transferência de calor e a transferência de massa são duas componentes que devem ser analisadas. Este trabalho inicia-se com o levantamento de fatores que podem influenciar a modelagem matemática da transferência de calor em sistemas de solidificação unidirecional. Dados experimentais, obtidos através da solidificação unidirecional vertical de ligas binárias hipoeutéticas dos sistemas Al-Cu, Al-Fe, Al-Ni e Al-Si, foram utilizados para analisar os fatores de influência: coeficiente de redistribuição de soluto (k'), intervalo de solidificação, coeficiente global de transferência de calor (hg), temperatura inicial do líquido (Tv) e leis de liberação de calor latente. Primeiramente, a análise de k' envolveu duas abordagens: a tradicional encontrada na literatura em que se assume um valor constante para todas as ligas dentro da faixa hipoeutética de composições; e uma outra em que se usa um software de termodinâmica computacional (Thermo-Calc) para se obter o valor de k' para cada liga. Cada abordagem foi utilizada para se calcular as propriedades termofísicas (calor específico, densidade e condutividade térmica) decorrentes de funções dependentes de k'. Ainda dentro das propriedades termofísicas, o calor latente foi analisado utilizando-se valores da literatura e valores obtidos pelo Thermo-Calc. Ligas com intervalos de solidificação estreitos foram analisadas em modelos matemáticos da literatura para verificação de consistência de resultados simulados. O hg é um parâmetro de entrada nos modelos de simulação que pode ter um perfil constante ou variável com relação ao tempo. De forma semelhante, a temperatura inicial do líquido ao longo do comprimento do lingote também foi analisada com perfil constante e variável. Leis de liberação de calor latente propostas na literatura como a de Scheil e de Clyne-Kurz tiveram seus reflexos térmicos comparados. Adicionalmente, amostras de ligas de diferentes composições dos sistemas Al-Cu e Al-Fe foram utilizadas para o levantamento de perfis de microssegregação e as previsões teóricas de distribuição de solutos obtidas por equações de Scheil e Clyne-Kurz foram avaliadas. Como as duas formulações tiveram suas previsões aquém dos dados experimentais, foi proposta uma nova equação experimental neste trabalho que incorpora a influência da cinética de solidificação nos perfis de microssegregação. A última etapa do trabalho consistiu em analisar os limites de validade de dois modelos matemáticos da literatura, um com abordagem analítica e outro com abordagem numérica. Para se combinar as qualidades de cada modelo, foi desenvolvida no presente trabalho uma versão mista (híbrida), e seu desempenho avaliado frente às soluções analítica e numérica e resultados experimentais / Abstract: A deeper understanding of solidification phenomena requires both heat and mass transfer phenomena analyses. The first step of this work was to determine the factors affecting the heat transfer modeling during one dimensional solidification. Experimental data from Al-Cu, Al-Fe, Al-Ni and Al-Si binary hypoeutectic alloys, upwardly solidified, have been used to investigate the following influence factors: partition coefficient (k'), solidification range, global heat transfer coefficient (hg), initial melt temperature profile and forms of latent heat release. The first one, k', involved two approaches: the standard form reported by published works in which k' is assumed invariable within the hypoeutectic range of alloys compositions; and another form which used computational thermodynamics software (Thermo-Calc) to determine k' for any specific alloy composition. Each approach was applied to ascertain thermophysical properties (specific heat, density and thermal conductivity) as dependent functions in k'. In addition, latent heat values obtained both from the literature and determined by the Thermo-Calc software were analyzed. Solidification simulations of alloys with narrow solidification ranges were performed by mathematical models from the literature in order to verify the results consistency. hg is an input parameter of numerical models which can assume constant or variable profiles along time. Similarly, the melt temperature profile was also analyzed considering constant and variable profiles along the ingot length. Thermal responses influenced by different latent heat release formulas reported in the literature, such as the Scheil and Clyne-Kurz approaches, were put on comparison. In addition, several samples were taken from Al-Cu and Al-Fe alloys ingots, cast with different compositions, in order to determine experimental microsegregation profiles. Theoretical solute distribution predictions furnished by Scheil and Clyne-Kurz equations were compared with the experimental data. Since the predictions of both equations did not match the experimental microsegregation profiles, a new experimental equation has been proposed in this work taking into account the influence of solidification kinetics. The last part of this work consisted on analyzing the scope of applicability of analytical and numerical mathematical models from the literature. In order to combine the qualities of each model, a hybrid version has been developed and its performance was evaluated by comparing its predictions with those provided by the analytical and numerical solutions, and with experimental results / Doutorado / Materiais e Processos de Fabricação / Doutor em Engenharia Mecânica

Orientador: Douglas Soares Galvão / Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin / Made available in DSpace on 2018-08-20T20:43:55Z (GMT). No. of bitstreams: 1 Moura_FranciscoAlirioAlmeidaGomesde_M.pdf: 1452512 bytes, checksum: 5bfe0662fc16432eada98d772559aa36 (MD5) Previous issue date: 2012 / Resumo: Nesse estudo, investigamos, utilizando ferramentas computacionais, o problema do desenvolvimento racional de polímeros molecularmente impressos (MIP). Utilizamos vários tipos de simulações moleculares: dinâmica molecular, simulated annealing e método de Monte Carlo para alcançar uma seleção de monômeros funcionais baseada em uma biblioteca de monômeros candidatos para uma dada substância-alvo de interesse. Aplicamos esses métodos à simulação das soluções pré-polimerização para a construção de um MIP para a substância 17ß-estradiol, que é uma molécula orgânica de interesse médico e ambiental. Fomos bem sucedidos em simular a solução pré-polimerização para nove monômeros diferentes e construímos uma lista ordenada de possíveis melhores candidatos dentre esses nove / Abstract: In the present study, we investigated by means of computational tools, the problem of rational design of Molecularly Impressed Polymers (MIP). We used several different types of simulations: molecular dynamics, simulated annealing and Monte Carlo method to achieve a selection of functional monomers based on a library of candidates for the functional monomers for some given target substance of interest. We applied these methods to pre-polimerization solutions for the design of a MIP for the substance 17ß-estradiol, which is an organic molecule of medical and environmental interest. We were successful in simulating the pre-polimerization solutions for nine different monomers and building an ordered list of possible best monomers among these candidates / Mestrado / Física / Mestre em Física

Submitted by André Silva Almeida (ansial@fgvmail.br) on 2013-11-03T20:38:56Z No. of bitstreams: 1 Dissertação de Mestrado - André Almeida.pdf: 3036708 bytes, checksum: f5e9d98bba824c492f931f0e8fa4ae69 (MD5) / Approved for entry into archive by Janete de Oliveira Feitosa (janete.feitosa@fgv.br) on 2013-12-17T11:28:40Z (GMT) No. of bitstreams: 1 Dissertação de Mestrado - André Almeida.pdf: 3036708 bytes, checksum: f5e9d98bba824c492f931f0e8fa4ae69 (MD5) / Approved for entry into archive by Marcia Bacha (marcia.bacha@fgv.br) on 2013-12-19T16:37:12Z (GMT) No. of bitstreams: 1 Dissertação de Mestrado - André Almeida.pdf: 3036708 bytes, checksum: f5e9d98bba824c492f931f0e8fa4ae69 (MD5) / Made available in DSpace on 2013-12-19T16:37:41Z (GMT). No. of bitstreams: 1 Dissertação de Mestrado - André Almeida.pdf: 3036708 bytes, checksum: f5e9d98bba824c492f931f0e8fa4ae69 (MD5) / This work considers the application of computer simulation as a method of deepening the study of mechanisms for auctions applied in the allocation of oil exploitation rights in the pre-salt layer. The pre-salt layer is located in the Brazilian coast and presents a large potential in terms of barrel of oil equivalent. Based on an experimental data, the bid function was estimated as an exponential function and applied at the participants created computationally. Considering all features and parameters of the experiments, the simulation allows to reproduce the auction model without incurring implementation costs on new auction sessions with real participants. The auction models studied were the rst-price sealed-bid auction and the second-price sealed-bid auction. The results show that the rst-price sealed-bid auctions are less risky than the second-price sealed-bid auctions; the Revenue Equivalence Principle is valid on symmetric auctions; asymmetric auctions present lower e ciency compared to the rst-price auction; the second-price auction presents a tra- deo between e ciency and government revenue; and considering participant learning, were not observed signi cant changes on the statistics analyzed as the participants become more experienced. / O presente trabalho consiste na aplicação da simulação computacional como método de aprofundamento do estudo de mecanismos de leilões aplicados na alocação do direito de exploração das reservas de petróleo da camada do pré-sal. A camada do pré-sal está localizada na costa brasileira e apresenta um grande potencial em termos de reserva de óleo e gás. A função lance aplicada para os participantes criados computacionalmente foi estimada com base em dados experimentais e segue uma função exponencial. A simulação possibilita reproduzir o modelo de leilão considerando todas as características e parâmetros dos experimentos sem incorrer no custo da realização de novas sessões de leilão com participantes reais. Os leilões estudados foram o leilão de valores privados de 1° preço e o leilão de valores privados de 2° preço. Através dos resultados obtidos identificou-se que o leilão de valores privados de 1° preço é menos arriscado que o leilão de valores privados de 2° preço; no leilão com simetria, o Princípio de Equivalência de Receita é válido; a eficiência observada é menor em leilões assimétricos; o leilão de 2° preço comparado com o de 1° preço apresenta um tradeoff entre a eficiência e a receita do governo; e que considerando o aprendizado dos participantes, não se observam alterações significativas nas estatísticas analisadas à medida que os participantes se tornam mais experientes.

Uma das principais características do território brasileiro é a abundância de luz natural, recurso este que deve ser melhor aproveitado no interior das edificações. É fundamental que haja qualidade de iluminação natural incidindo nestes ambientes, principalmente se atividades visuais são desenvolvidas nestes locais. Por outro lado, a radiação solar direta também possui efeitos negativos, e o controle de sua incidência de forma direta nos ambientes internos se faz necessário. Dentro deste contexto, é relevante o uso de estratégias projetuais que, ao mesmo tempo que possibilitem o uso da luz natural, também protejam estes espaços internos da insolação direta, como os cobogós, elementos que permitem a passagem de luz natural e dos ventos, mas controla a incidência da radiação solar direta. O objetivo desta pesquisa é avaliar o desempenho lumínico em salas hipotéticas de escritórios, por meio da utilização de diferentes geometrias de cobogós, levando em consideração as diferentes latitudes, as orientações geográficas e as profundidades das salas. A metodologia consiste na análise do nível de iluminância e da uniformidade da luz nos ambientes estudados. Para este trabalho foram utilizados dois métodos: o método computacional, por meio do programa DIAlux e o método experimental, no qual foram avaliados modelos de escala. Primeiramente, foram apresentadas as análises obtidas por meio do programa computacional, que simulou quatro salas hipotéticas; duas delas tinham sua abertura composta somente com vidro, e as outras duas, a abertura continha, além do vidro, o cobogó como segunda pele. Para realizar as simulações foi empregada uma diversificada faixa de latitudes do território brasileiro (5ºN à 34ºS). Os resultados demostraram que os parâmetros projetuais como a utilização da sala sem cobogós (somente vidro), a geometria dos elementos vazados e a sua área de abertura, a orientação solar e os períodos analisados (verão e inverno) exerceram uma influência significativa na distribuição e no redirecionamento da luz no ambiente interno das salas estudadas. Com relação ao desempenho de luz no ambiente, o caso 1, entre todos os outros estudados, foi o que mostrou ser mais eficiente e atendeu melhor o requisito de iluminância interna, apesar de se verificar pontos com luminosidade acima de 2000 lux, principalmente na fachada Oeste e no final da tarde. Posteriormente, foram avaliados e comparados os dados 8 simulados com os dados medidos em um modelo de escala, averiguando duas situações definidas: o caso de referência e um dos casos de cobogós para a cidade de São Carlos. Os resultados obtidos por meio do programa DIAlux garantiram valores mais próximos do ideal, já que neste software foram inseridos a latitude, a hora, a orientação, e demais dados que não irão sofrer influências externas. Em contrapartida, o método experimental revelou-se uma ferramenta útil na visualização da distribuição espacial da luz no ambiente estudado. Como conclusão do trabalho, comprovou-se que os cobogós são eficazes dispositivos de sombreamento, pois controlam altos níveis de iluminância em comparação aos ambientes que não apresentaram esses elementos de proteção. / One of the main characteristics of the Brazilian territory is the abundance of natural light, a resource that should be better utilized inside the buildings. It is fundamental that there is quality of natural lighting focusing on these environments, especially if visual activities are developed in these places. On the other hand, the direct solar radiation also has negative effects, and the control of its incidence directly in the internal environments becomes necessary. Within this context, it is important to use design strategies that, while allowing the use of natural light, also protect these indoor spaces from direct sunlight, such as cobogos, elements that allow the passage of natural light and winds, but controls the incidence of direct solar radiation. The objective of this research is to evaluate light performance in hypothetical office rooms through the use of different pavement geometries, taking into account the different latitudes, geographic orientations and depths of the rooms. The methodology consists in the analysis of the level of illuminance and the uniformity of light in the studied environments. For this work two methods were used: the computational method, through the DIAlux program and the experimental method, in which scale models were evaluated. Firstly, the analyzes obtained through the computational program, which simulated four hypothetical rooms, were presented; two of them had their opening composed only of glass, and the other two, the opening contained, besides the glass, the cobogó as second skin. In order to carry out the simulations a wide range of latitudes of the Brazilian territory (5ºN to 34ºS) was employed. The results showed that the design parameters such as the use of the room without cobogos (glass only), the geometry of the leaked elements and their opening area, the solar orientation and the analyzed periods (summer and winter) exerted a significant influence on the distribution and in the redirection of the light in the internal environment of the rooms studied. Regarding the performance of light in the environment, case 1, among all others studied, was shown to be more efficient and better met the requirement of internal illuminance, although points with brightness above 2000 lux, especially in the facade West and late afternoon. Subsequently, the simulated data were compared with the data measured in a scale model, checking two defined situations: the case of reference and one of the cases of cobogos for the city of São Carlos. The results obtained through the DIAlux program 10 guaranteed values closer to the ideal, since in this software were inserted latitude, time, orientation, and other data that will not suffer external influences. In contrast, the experimental method proved to be a useful tool in visualizing the spatial distribution of light in the studied environment. As a conclusion of the work, it was verified that the cobogos are effective shading devices, because they control high levels of illuminance in comparison to environments that did not present these elements of protection.

Ca2+ is an important messenger that affects almost all cellular processes. Ca2+ signaling involves events that happen at various time-scales such as Ca2+ diffusion, trans-membrane Ca2+ transport and Ca2+-mediated protein-protein interactions. In this work, we utilized multi-scale computational methods to quantitatively characterize Ca2+ diffusion efficiency, Ca2+ binding thermodynamics and molecular bases of Ca2+-dependent protein-protein interaction. Specifically, we studied 1) the electrokinetic transport of Ca2+ in confined sub-µm geometry with complicated surfacial properties. We characterized the effective diffusion constant of Ca2+ in a cell-like environment, which helps to understand the spacial distribution of cytoplasmic Ca2+. 2) the association kinetics and activation mechanism of the protein phosphatase calcineurin (CaN) by its activator calmodulin (CaM) in the presence of Ca2+. We found that the association between CaM and CaN peptide is diffusion-limited and the rate could be tuned by charge density/distribution of CaN peptite. Moreover, we proposed an updated CaM/CaN interaction model in which a secondary interaction between CaN’s distal helix motif and CaM was highlighted. 3) the roles of Mg2+ and K+ in the active transport of Ca2+ by sarco/endoplasmic reticulum Ca2+-ATPase (SERCA) pump. We found that Mg2+ most likely act as inhibitor while K+ as agonist in SERCA’s transport process of Ca2+. Results reported in this work shed insights into various aspects of Ca2+ signaling from molecular to cellular level.

京都大学 / 0048 / 新制・課程博士 / 博士(医学) / 甲第21021号 / 医博第4367号 / 新制||医||1030(附属図書館) / 京都大学大学院医学研究科医学専攻 / (主査)教授 小柳 義夫, 教授 竹内 理, 教授 小川 誠司 / 学位規則第4条第1項該当 / Doctor of Medical Science / Kyoto University / DFAM

Currently, various needs from industry, science and national defense strategy demand materials with cutting-edge ultra-high temperature performances. Typical applications of ultra-high temperature materials (UHTMs) are supersonic airplanes, gas turbines and rocket nozzles which usually require continuous service of critical components at temperatures higher than 1600°C. Creep resistance is a critical criterion in designing materials for these applications. Traditional creep characterization methods, however, due to limitations on cost, accuracy and most importantly temperature capability, gradually emerge as a bottleneck. Since 2004, a group of researchers in the University of Massachusetts, Amherst have been designing a new high temperature characterization scheme that can break through the limits of traditional methods. Their method is based on non-contact creep tests conducted with Electrostatic levitation (ESL) facilities in NASA Marshall Space Flight Center in Huntsville Alabama. The tested sample is levitated in electric field and is heated as well as rotated with specially positioned laser beam. After certain amount of time, the sample deforms under centripetal forces. By comparison of the shape of the deformed sample with results from finite element simulation, creep behavior of the tested material can be characterized. Based on the same theory, this thesis presents a computational creep characterization method based on non-contact method. A finite element model was built to simulate non-contact creep behavior and results were compared to ESL experiments to determine the creep characteristic. This method was validated both theoretically and numerically and then applied to creep characterization of a promising ultra-high temperature composite from General electric (GE).

<p dir="ltr">Defects in composite manufacturing often lead to compromised structural integrity and reduced performance of the final product. A robust constitutive modeling framework is needed to efficiently and accurately predict the deformation responses of dry fabrics and pre-impregnated fibers, paving the way for defect simulation. This thesis presents a comprehensive study on the development and application of a novel constitutive model of fabric preforms and pre-impregnated fibers during composite manufacturing processes.</p><p dir="ltr">This work proposes an integrated constitutive study for textile fabrics in the aspects of mesoscale tow and macroscale fabric behavior. First, a textile architecture-based discrete modeling approach was developed to predict and visualize fiber tow and fabric deformation. The fabrics consist of interlacing virtual fiber tows which are represented by Timoshenko beams joined by translational and rotational springs and rotary dashpots, which are used to capture the energy dissipation during in-plane shear deformation. Second, an anisotropic hyper-viscoelastic model was developed using the strain energy density function of a homogenized unit cell to predict the fabric deformation as a continuous field. A Maxwell model consisting of one Maxwell element and an additional spring is used to consider the nonequilibrium stresses generated during in-plane shear, transverse shear, and through-thickness compaction deformations. Both approaches were experimentally characterized and applied to a hemisphere draping model in the commercial Finite Element Analysis (FEA) software, Abaqus, to demonstrate the predictive capabilities.</p><p dir="ltr">Then, the robust hyper-viscoelastic model is extended to predict prepreg compaction and bending behavior. In the compaction aspect, a coupling term of energy that captures the effect of squeezing flow and a highly nonlinear transverse compression energy are proposed to predict the compaction response of prepreg with liquid and rubbery resin. The viscoelastic parameters were characterized by a Computational Fluid Dynamics (CFD) model for liquid resin and a discrete micromechanics model for rubbery resin. The method was applied to stepwise compaction simulation at different temperatures in Abaqus and compared to experiments for validation. In the bending aspect, the effective shear modulus is expressed as a function of the second-order gradient of deformation. Modeling parameters were characterized by an analytical model that captures the underlying fiber and matrix deformation mechanism. Parametric study was conducted to illustrate the influence of each parameter and the capability to enhance the accuracy of bending prediction.</p>

no / In recent years there have been major advances in our understanding of the mechanisms of phase separation in polymer and copolymer blends, to the extent that good control of phase-separated morphology is a real possibility. Many groups are studying the computational simulation of polymer phase separation. In the light of this, we are exploring methods which will give insight into the mechanical response of multiphase polymers. We present preliminary results from a process which allows the production of a two-dimensional finite-element mesh from the contouring of simulated composition data. We examine the stretching of two-phase structures obtained from a simulation of linear Cahn-Hilliard spinodal phase separation. In the simulations, we assume one phase to be hard, and the other soft, such that the shear modulus ratio ... is large (... ). We indicate the effect of varying composition on the material modulus and on the distribution of strains through the stretched material. We also examine in some detail the symmetric structures obtained at 50% composition, in which both phases are at a percolation threshold. Inspired by simulation results for the deformation of these structures, we construct a "scaling" theory, which reproduces the main features of the deformation. Of particular interest is the emergence of a lengthscale, below which the deformation is non-affine. This length is proportional to ... , and hence is still quite small for all reasonable values of this ratio. The same theory predicts that the effective composite modulus scales also as ..., which is supported by the simulations.

Les travaux présentés dans cette thèse portent sur l’interaction d'un brouillard avec un choc en régime supersonique. L’approche eulérienne a été utilisée car elle est particulièrement adaptée aux machines fortement parallèles. Un module nommé SDFS (Supersonic Dilute Flow Solver), permettant de modéliser le comportement du brouillard, a été créé et validé au sein d’un code d’aérodynamique du CEA. Les travaux ont porté sur trois aspects de la modélisation numérique. Premièrement, l’étude et la création de nouveaux modèles. Deuxièmement, l’implémentation numérique et la validation sur des cas académiques de référence. Enfin, la confrontation entre les résultats numériques et des données expérimentales issues de la littérature. / In this thesis we focus on the interaction between a supersonic dilute flow and a detached shock. The Eulerian approach has been chosen because it is particularly adapted to parallel computing. A program named SDFS (Supersonic Dilute Flow Solver), was created and validated in a CEA aerodynamic code. Three aspects of the computational simulation have been studied. First the study and creation of new models. Then the numerical implementation and the validation through academic reference cases. Finally, the comparison between numerical results and experimental data.