abstract: Current trends in the Computer Aided Engineering (CAE) involve the integration of legacy mesh-based finite element software with newer solid-modeling kernels or full CAD systems in order to simplify laborious or highly specialized tasks in engineering analysis. In particular, mesh generation is becoming increasingly automated. In addition, emphasis is increasingly placed on full assembly (multi-part) models, which in turn necessitates an automated approach to contact analysis. This task is challenging due to increases in algebraic system size, as well as increases in the number of distorted elements - both of which necessitate manual intervention to maintain accuracy and conserve computer resources. In this investigation, it is demonstrated that the use of a mesh-free B-Spline finite element basis for structural contact problems results in significantly smaller algebraic systems than mesh-based approaches for similar grid spacings. The relative error in calculated contact pressure is evaluated for simple two dimensional smooth domains at discrete points within the contact zone and compared to the analytical Hertz solution, as well as traditional mesh-based finite element solutions for similar grid spacings. For smooth curved domains, the relative error in contact pressure is shown to be less than for bi-quadratic Serendipity elements. The finite element formulation draws on some recent innovations, in which the domain to be analyzed is integrated with the use of transformed Gauss points within the domain, and boundary conditions are applied via distance functions (R-functions). However, the basis is stabilized through a novel selective normalization procedure. In addition, a novel contact algorithm is presented in which the B-Spline support grid is re-used for contact detection. The algorithm is demonstrated for two simple 2-dimensional assemblies. Finally, a modified Penalty Method is demonstrated for connecting elements with incompatible bases. / Dissertation/Thesis / Ph.D. Mechanical Engineering 2010

O teste de Salmonella/microssoma é um ensaio biológico amplamente utilizado para avaliar o potencial mutagênico de substâncias que podem colocar em risco a saúde humana e a qualidade ambiental. A variável resposta é constituída pela contagem do número de colônias revertentes em cada placa, entretanto geralmente há dois efeitos confundidos, o de toxicidade e o de mutagenicidade. Alguns modelos foram propostos para a análise dos dados desses experimentos, que nem sempre apresentam bons ajustes e não consideram explicitamente interações. Há, ainda, poucas plataformas computacionais disponíveis que integram todas essas propostas e forneçam critérios para a seleção adequada de um modelo. Além disso, geralmente é difícil comparar os efeitos de diferentes substâncias sobre as várias linhagens da bactéria, então medidas com interpretação biológica direta são necessárias. Neste trabalho, foram investigadas as propriedades dos preditores dos modelos tradicionais, bem como o comportamento das distribuições amostrais dos estimadores dos parâmetros desses modelos, na presença de diversos níveis de superdispersão. Também, foram realizados experimentos com as linhagens TA98 e TA100 da bactéria, expostas aos inseticidas, metabolizados e não-metabolizados, Fipronil e Tiametoxam, dois agroquímicos bastante utilizados no Brasil. Aos dados desses experimentos foram ajustados diversos modelos, tanto aqueles tradicionalmente utilizados, quanto novos modelos, alguns baseados na regressão de Skellam e outros com interações explícitas. Para tal, foi obtida uma nova classe de modelos chamada de modelos não-lineares vetoriais generalizados e foi desenvolvido um pacote computacional em linguagem R, intitulado \"ames\", para o ajuste, diagnóstico e seleção de modelos. Por fim, foram propostas medidas de interesse biológico, baseadas nos modelos selecionados, para avaliação de risco e do comprometimento do material genético e intervalos de confiança bootstrap paramétrico foram obtidos. Dentre os modelos tradicionais, aqueles cujas distribuições amostrais dos estimadores possuem melhor aproximação normal foram os de Bernstein, Breslow e Myers. Estes resultados forneceram um critério prático para a seleção de modelos, particularmente nas situações em que as medidas de AIC e de bondade de ajuste, os testes de razão de verossimilhanças e a análise de resíduos ou são pouco informativos ou simplesmente não podem ser aplicados. A partir dos modelos selecionados, pode-se concluir que a interação do fator de metabolização é significativa para a linhagem TA98 exposta ao Fipronil, tanto com relação aos efeitos tóxicos quanto aos efeitos mutagênicos; que o mecanismo de ação do Tiametoxam sobre a linhagem TA98 é completamente diferente quando o produto está metabolizado; e que, para a linhagem TA100, não houve efeito de metabolização considerando ambos os agroquímicos. Baseando-se nas medidas propostas, pode-se concluir que o Tiametoxam oferece os maiores riscos de contaminação residual, ainda que o Fipronil apresente os maiores índices de mutagenicidade. / The Salmonella/microsome test is a widely accepted biological assay used to evaluate the mutagenic potential of substances, which can compromise human health and environment quality. The response variable in such experiments is typically the total number of reverts per plate, which, in turn, is the result of the confounded effects of mutagenicity and toxicity. Despite of some statistical models have already been established in the literature, they do not always fit well and neither explicitly consider interaction terms. Besides, there is just a number of available software able to handle these different approaches, usually lacking of global performance and model selection criteria. Also, it is often a hard task to compare the effects of different chemicals over the several available strains to perform the assay, and, thus, direct measures of biological implications are required. In this work, the properties of the predictors in each traditional model were investigated, as well as the behavior of the sampling distributions of the parameter estimators of these models, in different levels of overdispersion. Also, experiments using TA98 and TA100 strains were perfomed, by exposition to two insecticides, namely Fipronil and Thiamethoxam, currently used in Brazil, each of them prior and after to a metabolization processes. Then, the traditional models, empirical regression models based on the Skellam distribution and also compound mechanistic-empirical models with explicit interaction terms were fitted to the data. In order to use a single fitting framework, a new class of models was presented, namely the vector generalized nonlinear models, and a R language package, entitled \"ames\", was developed for fitting, diagnosing and selection of models. Finally, some measures of biological interest were approached based on the selected models for the data, in the contexts of risk evaluation and of DNA damage cautioning. Confidence intervals for such measures were provided using bootstrap percentiles. Among the traditional models, the ones from Bernstein, Breslow and Myers were those whose sampling distributions presented the best normal approximations. These results provided a practical criterion for model selection, particularly in situations where measures as AIC and goodness of fit, likelihood ratio tests, and residual analysis are non informative or simply cannot be applied. From the final selected models, it was inferred that the interactions between the metabolization factor is significative for TA98 strain exposed to Fipronil, regarding both, mutagenic and toxic effects; that the dynamics between mutagenicity and toxicity are different when Thiamethoxam is metabolized compared to when it is not; and that there was no evidence to consider metabolization factor interactions for the TA100 strain data exposed to neither of the insecticides. By appling the referred measures of biological interest, it was concluded that the use of Thiamethoxam provides greater residual contamination risks and that Fipronil causes higher mutagenicity indices.

O teste de Salmonella/microssoma é um ensaio biológico amplamente utilizado para avaliar o potencial mutagênico de substâncias que podem colocar em risco a saúde humana e a qualidade ambiental. A variável resposta é constituída pela contagem do número de colônias revertentes em cada placa, entretanto geralmente há dois efeitos confundidos, o de toxicidade e o de mutagenicidade. Alguns modelos foram propostos para a análise dos dados desses experimentos, que nem sempre apresentam bons ajustes e não consideram explicitamente interações. Há, ainda, poucas plataformas computacionais disponíveis que integram todas essas propostas e forneçam critérios para a seleção adequada de um modelo. Além disso, geralmente é difícil comparar os efeitos de diferentes substâncias sobre as várias linhagens da bactéria, então medidas com interpretação biológica direta são necessárias. Neste trabalho, foram investigadas as propriedades dos preditores dos modelos tradicionais, bem como o comportamento das distribuições amostrais dos estimadores dos parâmetros desses modelos, na presença de diversos níveis de superdispersão. Também, foram realizados experimentos com as linhagens TA98 e TA100 da bactéria, expostas aos inseticidas, metabolizados e não-metabolizados, Fipronil e Tiametoxam, dois agroquímicos bastante utilizados no Brasil. Aos dados desses experimentos foram ajustados diversos modelos, tanto aqueles tradicionalmente utilizados, quanto novos modelos, alguns baseados na regressão de Skellam e outros com interações explícitas. Para tal, foi obtida uma nova classe de modelos chamada de modelos não-lineares vetoriais generalizados e foi desenvolvido um pacote computacional em linguagem R, intitulado \"ames\", para o ajuste, diagnóstico e seleção de modelos. Por fim, foram propostas medidas de interesse biológico, baseadas nos modelos selecionados, para avaliação de risco e do comprometimento do material genético e intervalos de confiança bootstrap paramétrico foram obtidos. Dentre os modelos tradicionais, aqueles cujas distribuições amostrais dos estimadores possuem melhor aproximação normal foram os de Bernstein, Breslow e Myers. Estes resultados forneceram um critério prático para a seleção de modelos, particularmente nas situações em que as medidas de AIC e de bondade de ajuste, os testes de razão de verossimilhanças e a análise de resíduos ou são pouco informativos ou simplesmente não podem ser aplicados. A partir dos modelos selecionados, pode-se concluir que a interação do fator de metabolização é significativa para a linhagem TA98 exposta ao Fipronil, tanto com relação aos efeitos tóxicos quanto aos efeitos mutagênicos; que o mecanismo de ação do Tiametoxam sobre a linhagem TA98 é completamente diferente quando o produto está metabolizado; e que, para a linhagem TA100, não houve efeito de metabolização considerando ambos os agroquímicos. Baseando-se nas medidas propostas, pode-se concluir que o Tiametoxam oferece os maiores riscos de contaminação residual, ainda que o Fipronil apresente os maiores índices de mutagenicidade. / The Salmonella/microsome test is a widely accepted biological assay used to evaluate the mutagenic potential of substances, which can compromise human health and environment quality. The response variable in such experiments is typically the total number of reverts per plate, which, in turn, is the result of the confounded effects of mutagenicity and toxicity. Despite of some statistical models have already been established in the literature, they do not always fit well and neither explicitly consider interaction terms. Besides, there is just a number of available software able to handle these different approaches, usually lacking of global performance and model selection criteria. Also, it is often a hard task to compare the effects of different chemicals over the several available strains to perform the assay, and, thus, direct measures of biological implications are required. In this work, the properties of the predictors in each traditional model were investigated, as well as the behavior of the sampling distributions of the parameter estimators of these models, in different levels of overdispersion. Also, experiments using TA98 and TA100 strains were perfomed, by exposition to two insecticides, namely Fipronil and Thiamethoxam, currently used in Brazil, each of them prior and after to a metabolization processes. Then, the traditional models, empirical regression models based on the Skellam distribution and also compound mechanistic-empirical models with explicit interaction terms were fitted to the data. In order to use a single fitting framework, a new class of models was presented, namely the vector generalized nonlinear models, and a R language package, entitled \"ames\", was developed for fitting, diagnosing and selection of models. Finally, some measures of biological interest were approached based on the selected models for the data, in the contexts of risk evaluation and of DNA damage cautioning. Confidence intervals for such measures were provided using bootstrap percentiles. Among the traditional models, the ones from Bernstein, Breslow and Myers were those whose sampling distributions presented the best normal approximations. These results provided a practical criterion for model selection, particularly in situations where measures as AIC and goodness of fit, likelihood ratio tests, and residual analysis are non informative or simply cannot be applied. From the final selected models, it was inferred that the interactions between the metabolization factor is significative for TA98 strain exposed to Fipronil, regarding both, mutagenic and toxic effects; that the dynamics between mutagenicity and toxicity are different when Thiamethoxam is metabolized compared to when it is not; and that there was no evidence to consider metabolization factor interactions for the TA100 strain data exposed to neither of the insecticides. By appling the referred measures of biological interest, it was concluded that the use of Thiamethoxam provides greater residual contamination risks and that Fipronil causes higher mutagenicity indices.

In the process of engineering design of structural shapes, the flat plate analysis results can be generalized to predict behaviors of complete structural shapes. In this case, the purpose of this project is to analyze a thin flat plate under conductive heat transfer and to simulate the temperature distribution, thermal stresses, total displacements, and buckling deformations. The current approach in these cases has been using the Finite Element Method (FEM), whose basis is the construction of a conforming mesh. In contrast, this project uses the mesh-free Scan Solve Method. This method eliminates the meshing limitation using a non-conforming mesh. I implemented this modeling process developing numerical algorithms and software tools to model thermally induced buckling. In addition, convergence analysis was achieved, and the results were compared with FEM. In conclusion, the results demonstrate that the method gives similar solutions to FEM in quality, but it is computationally less time consuming.