No description available.

Geometry optimization is a fundamental step in the numerical modelling of chemical reactions. Many thermodynamic and kinetic properties are closely related to the structure of the reactant, product, and the transition states connecting them. Different from the reaction and product, which are local minima on the potential energy surface, a transition state is the first-order saddle point with only one negative curvature. Over years, many methods have been devised to tackle the problem. Locating stable structures is relatively easy with a reliable algorithm and high accuracy. One can follow the gradient descent direction to pursuit the local minimum until convergence is reached. But for the transition state, the determination is more challenging as either the up-hill or down-hill direction is allowed in the process. Motivated by the difficulty, many well-designed optimization algorithms are elaborated specifically to stress the problem. The performance of geometry optimization is affected by various aspects: the initial guess structure, the coordinate system representing the molecule, the accuracy of the initial Hessian matrix, the Hessian update schemes, and the step-size control of each iteration. In this thesis, we propose a new geometry optimization algorithm considering all the important components. More specifically, in Chapter 2, a new set of robust dihedral and redundant internal coordinates is introduced to effectively represent the molecular structures, as well as a computational efficient transformation method to generate a guess structure. In Chapter 3 and 5, a sophisticated robust algorithm is presented and tested to solve intricate transition state optimization problems. In Chapter 4, a new algorithm to exploring reaction pathways based on redundant internal coordinates is illustrated with real chemical reactions. Last but not least, in Chapter 6, a systematic test to explore the optimal methods in each procedure is presented. A well-performed combination of optimization methods is drawn for generic optimization purposes. All the methods and algorithms introduced in this thesis is included in our forth-coming open-source Python package named GOpt. It's a general-purpose library that can work in conjunction with major quantum chemistry software including Gaussian. More features are under development and await to be released in the coming update. / Thesis / Doctor of Science (PhD)

Apesar de o problema de layout de fábrica (FLP) ser amplamente estudado, esse esforço não tem se refletido no estudo de layout para estaleiros; pelo contrário, na prática, a maioria de layouts de estaleiros foi projetada com base nas experiências adquiridas pelos especialistas desta indústria, não seguindo um método analítico e sistematizado. Por essa razão, é significativo o trabalho dos autores Choi et al (2017), no sentido de propor um método quantitativo baseado nas técnicas de planejamento de layout de fábrica (FLP) e de layout arquitetônico para o problema de layout de estaleiros (ShLP); consistindo na otimização da topologia e na otimização da geometria do layout do estaleiro. Nesta dissertação, replicou-se e adequou-se o problema proposto pelos autores, aplicando um algoritmo genético baseado em ordem para a primeira etapa, e a replicação do modelo para a segunda etapa. Além disso, propõe-se também a incorporação de uma terceira etapa para a otimização geométrica, baseado em um algoritmo genético geral, no intuito de atingir melhorias no layout geométrico final. Os testes executados apontaram uma redução de 6% nos custos de manuseio de materiais, MHC. Verificou-se também a qualidade dos layouts obtidos mediante a utilização de índices de desempenho de layout de fábrica propostos pela literatura, com a finalidade de obter uma comparação correta entre o layout final reportado pelos autores e o obtido nesta dissertação. / Although the facility layout problem (FLP) has been extensively studied, this effort has not been reflected in the layout study for shipyards layout; on the contrary, in practice the majority of shipyard layouts were designed based on the experiences acquired by the specialists in this industry, and not following an analytical and systematized methodology. For this reason, the work of the authors Choi et al (2017) is significant in order to propose a quantitative method based on the techniques of facility layout planning methodology (FLP) and architectural layout focused for the shipyard layout problem (ShLP); consisting of optimization of the topology and geometry of a shipyard. In this study, the problem proposed by the authors was replicated and adapted, applying a genetic algorithm based on order for the first step; and the replication of the model to the second. In addition, it is also proposed the incorporation of a third step for the geometric optimization, based on a general genetic algorithm, in order to achieve significant improvements in the final geometric layout. The tests carried out indicated a 6% reduction in materials handling costs, MHC. Moreover, it was verified the quality of the layouts obtained through the use of the factory layout performance indexes proposed by the literature, in order to obtain a correct comparison between the final layout reported by the authors and the one obtained in this study.

The construction equipment industry is developing at a fast pace, increasing the expectation on the next-generation machines. Wheel loaders and backhoe loaders are part of this evolution and all subsystems in those machines need to be developed to meet the high demands in energy eciency and productivity. One of the most important parts of the wheel loader is the loading unit. This is traditionally designed using highly experienced engineers and CAD software. To simplify the early stages of this process was an optimization tool developed to generate a design outlay. The optimization will minimize the mass of the linkage since unnecessary weight will lower the eciency. The minimum can be found by moving the joints and adjusting the shape of the device. The optimization will also include constraints to assure the correct performance of the linkage. Since there are a high number of design variables, a gradient-based optimization method was used. A finite element solver was also implemented to calculate the forces and stresses in the linkage. The linkages studied in this report are one from a typical wheel loader and one from a backhoe loader. Since these machines are extremely versatile, and used formany diferent tasks, two sets of constraints are compiled. One of the constraint sets yields a linkage suitable for machines only equipped with bucket, while the other results in an all-round linkage suitable for most tools and applications. The optimized linkages are compared to existing devices. The results show that there are some improvements possible and that the software could be used to help designers. However, the optimization problem is hard to solve due to non-smooth constraints functions and numerical instabilities. This issue could be overcome by diferent means, like using automatic diferentiation, a non-gradient based optimization method, decreasing the number of constraints or decreasing the number of design variables. / Utvecklingen av anlaggningsmaskiner sker i snabb takt och detta ökar förväntningarna på framtidens maskiner. En stor andel av alla anläggningsmaskiner är hjullastare och traktorgrävare och alla delsystem på dessa maskiner måste följa med i utvecklingen. En av de viktigaste delarna pa en hjullastare ar lastaggregatet. Det designas traditionellt med hjälp av CAD mjukvara och mycket erfarna konstruktörer. För att underlätta denna process har en optimeringsrutin utvecklats, som generarar ett designförslag. Optimeringen minskar länkagets massa genom att fytta lagringspositioner och ändra delarnas dimensioner. Detta ökar efektiviteten hos maskinen eftersom den slipper köra runt på onödig vikt. Optimeringen innehåller även villkor för att säkerställa god prestanda hos det optimerade aggregatet. Eftersom det ingår väldigt många designvariabler i optimeringen används en gradientbaserad metod. En finita element approximation används for att beräkna krafter och spänningar i länkaget. De länkage som undersöks i detta projekt är ett typsikt hjullastaraggregat och ett typiskt traktorgrävaraggregat. Eftersom dessa maskiner ar väldigt mångsidiga sammanställdes två olika uppsättningar av villkor. Den ena uppsättningen används för att optimera ett aggregat som endast ska användas med skopa, medan den andra uppsättningen används för att ta fram ett mer mångsidigt aggregat avsätt for att kunna klara av de flesta situationer och verktyg. De optimerade lastaggregaten är jämförda med produktionsaggregat och det visar sig att vissa förbättringar är möjliga. Slutsattsen är att optimeringsrutinen kan bli ett bra hjälpmedel for konstruktörer men att den behöver lite mer veriering. Villkorsfunktionen som optimeringen måste lösa är inte helt slät vilket är ett problem för en gradientbaserade metod och dessutom finns vissa numeriska instabiliteter. Dessa svårigheter kan undkommas pa olika sätt, t.ex. genom att använda automatisk derivering,byta optimeringsalgoritm, minska antalet villkor eller minska antalet variabler.

No description available.

The goal of computational research in the fields of engineering, physics, chemistry or as a matter of fact in any field, is to study the properties of systems from the various principles available. In computational engineering, particularly in nano-scale simulations involving low-energy physics or chemistry, the goal is to model such structures and understand their properties from first principles or better known as \textit{Ab Initio} calculations. Geometry optimization is the basic component used in modeling molecules. The calculations involved are used to find the coordinates or the positions of the atoms of the molecule where it has the minimum energy and is hence stable. Efficient calculation of the forces acting on the atoms is the most important factor to be able to study the stable geometry of a molecule. In this thesis, the approach used begins with efficient electronic structure calculations using all electron calculations which paves the way for efficient force calculations. Kohn-Sham equations Density functional theory (DFT) are used to find the electron wave functions as accurately as possible using a finite element basis that introduces minimum errors in calculations. FEAST, a highly efficient density matrix based eigenvalue solver, is used to obtain accurate eigenvalues. Derivation of forces is done using the Hellmann-Feynman theorem. To find the minimum energy configuration of the system, Newton's iterative method is used that converges to the desired coordinates where the energy at the global minimum is found. The theory behind energy minimization and the calculations involved will be elaborated in this thesis and a method to move the atom in the existing framework will be discussed.

High-accuracy electromagnetic design and analysis of electric machines is enhanced by the use of various numerical methods. These methods solve Maxwell’s equations to determine the distribution of the electric and magnetic fields throughout the considered machine structure. Due to the complicated architectures of the machines and the nonlinearity of the utilized magnetic materials, it is a very challenging task to obtain an analytical solution and, in most cases, only a numerical solution is possible. The finite element method (FEM) is one of the standard numerical methods for electromagnetic field analysis. The considered machine domain is divided into finite elements to which the field equations are applied. FEM solvers are utilized to develop optimization procedures to assist in achieving a design that meets the required specifications without violating the design constraints. The design process of electric machines involves adjusting the machine parameters. This is usually done through experience, intuition, and heuristic approaches using FEM software which gives results for various parameter changes. There is no guarantee that the achieved design is the optimal one. An alternative approach to the design of electric machines exploits robust gradient-based optimization algorithms that are guaranteed to converge to a locally-optimal model. The gradient-based approaches utilize the sensitivities of the performance characteristics with respect to the design parameters. These sensitivities are classically calculated using finite difference approximations which require repeated simulations with perturbed parameter values. The cost of evaluating these sensitivities can be significant for a slow finite element simulation or when the number of parameters is large. The adjoint variable method (AVM) offers an alternative approach for efficiently estimating response sensitivities. Using at most one extra not-iterative simulation, the sensitivities of the response to all parameters are estimated. Here, a MATLAB tool has been developed to automate the design process of switched reluctance motors (SRMs). The tool extracts the mesh data of an initial motor model from a commercial FEM software, JMAG. It then solves for magnetic vector potential throughout the considered SRM domain using FEM taking into consideration the nonlinearity of the magnetic material and the motor dynamic performance. The tool calculates various electromagnetic quantities such as electromagnetic torque, torque ripple, phase flux linkage, x and y components of flux density, air-region stored magnetic energy, phase voltage, and phase dynamic currents. The tool uses a structural mapping technique to parametrize various design parameters of SRMs. These parameters are back iron thickness, teeth height, pole arc angle, and pole taper angle of both stator and rotor. Moreover, it calculates the sensitivities of various electromagnetic quantities with respect to all these geometric design parameters in addition to the number of turn per phase using the AVM method. The tool applies interior point optimization algorithm to simultaneously optimize the motor geometry, number of turns per phase, and the drive-circuit control parameters (reference current, and turn-on and turn-off angles) to increase the motor average dynamic torque. It also applies the ON/OFF topology optimization algorithm to optimize the geometries of the stator teeth for proper distribution of the magnetic material to reduce the RMS torque ripple. A 6/14 SRM has been automatically designed using the developed MATLAB tool to achieve the same performance specifications as 6110E Evergreen surface-mounted PM brushless DC motor which is commercially available for an HVAC system. / Thesis / Doctor of Philosophy (PhD)

Problemas de resfriamento de circuitos, presentes nas indústrias de eletrônicos e miniaturizados, têm sido amplamente estudados com o propósito de desenvolver mecanismos capazes de reduzirem a taxa de falha nos equipamentos devido às altas temperaturas. O presente trabalho utiliza o método Design Construtal associado com algoritmos de otimização, busca exaustiva e algoritmo genético, para realizar o estudo numérico de corpos sólidos com geração de calor uniforme onde são inseridos caminhos altamente condutivos em forma de “Y”, “Y-Y”, duplo “Y-Y” e “T”. O objetivo principal das otimizações realizadas consiste em minimizar a resistência ao fluxo de calor, quando as áreas ocupadas pelos materiais de alta e baixa condutividades são mantidas constantes, variando-se os comprimentos e espessuras dos caminhos condutivos. Para a solução numérica da equação da difusão do calor com as condições de contorno estabelecidas em cada caso, foi utilizado o PDETool do software MatLab. A formulação para o caminho condutivo em forma de “Y” apresenta a construção de volumes elementares, mantendo a mesma condutividade térmica para todo o caminho condutivo. Na configuração em forma de duplo “Y – Y” foi utilizado o método de busca exaustiva associado ao algoritmo genético (GA). Nas simulações realizadas com o caminho condutivo em forma de “T”, a configuração apresenta combinações de condutividade térmica diferentes para a base e para a parte superior, enfatizando que a geometria depende das condições impostas pelo ambiente. Para o caso com um volume elementar, a configuração em forma de “Y” degenera-se gerando um caminho condutivo em forma de “U” e com dois volumes, a variação ocorre no comprimento dos ramos do caminho condutivo. Para a configuração com quatro volumes, a configuração ótima tem a forma de “X”. No caso do caminho em forma de “T”, a configuração que minimiza a máxima temperatura em excesso tem a forma de um “I”. Como previsto no princípio da ótima distribuição das imperfeições, a geometria ótima para os casos estudados é aquela que melhor distribui as imperfeições do sistema. / Problems that embody cooling of circuits that appears in electronics and miniaturized industries, have been widely studied to develop mechanisms capable of reducing the failure rate of the equipment due to high temperatures. The present work applies the Constructal Design method associated with optimization algorithms, exhaustive search and genetic algorithm, to perform the numerical study of solid bodies with uniform heat generation in which are inserted high-conducting pathways with “Y”, “Y–Y”, double “Y–Y” and “T” shapes. The main goal of the performed optimizations consists in minimizing the resistance to the heat flux when the occupied areas of high and low conductivity materials are maintained constant, varying the lengths and thickness of conductive paths. For the numerical solution of the heat diffusion equation with the boundary conditions established in each case, it was used the PDETool from MatLab software. The formulation for the conductive pathway with "Y" shape presents the construction of elementary volumes, maintaining the same thermal conductivity across the entire conductive pathway. In the configuration in double “Y–Y” form it was used exhaustive search method associated with genetic algorithm (GA). In the simulations performed with the T-shaped conductive pathway, the configuration provides combinations of different thermal conductivity for the base and the top, emphasizing that the geometry depends on the conditions imposed by the environment. For the case with one elementary volume, the Y-shaped configuration degenerates producing a conductive pathway with U-shape; and with two volumes, the variation occurs in the length of branches of the conductive pathway. For the configuration with four volumes, the optimum configuration has the form of “X”. In the case of T-shaped pathway, the configuration that minimizes the maximal excess of temperature is I-shaped. As predicted by the principle of optimal distribution of the imperfections, the optimal geometry for the cases studied is the one that promotes the best distribution of the imperfections of the system.

Problemas de resfriamento de circuitos, presentes nas indústrias de eletrônicos e miniaturizados, têm sido amplamente estudados com o propósito de desenvolver mecanismos capazes de reduzirem a taxa de falha nos equipamentos devido às altas temperaturas. O presente trabalho utiliza o método Design Construtal associado com algoritmos de otimização, busca exaustiva e algoritmo genético, para realizar o estudo numérico de corpos sólidos com geração de calor uniforme onde são inseridos caminhos altamente condutivos em forma de “Y”, “Y-Y”, duplo “Y-Y” e “T”. O objetivo principal das otimizações realizadas consiste em minimizar a resistência ao fluxo de calor, quando as áreas ocupadas pelos materiais de alta e baixa condutividades são mantidas constantes, variando-se os comprimentos e espessuras dos caminhos condutivos. Para a solução numérica da equação da difusão do calor com as condições de contorno estabelecidas em cada caso, foi utilizado o PDETool do software MatLab. A formulação para o caminho condutivo em forma de “Y” apresenta a construção de volumes elementares, mantendo a mesma condutividade térmica para todo o caminho condutivo. Na configuração em forma de duplo “Y – Y” foi utilizado o método de busca exaustiva associado ao algoritmo genético (GA). Nas simulações realizadas com o caminho condutivo em forma de “T”, a configuração apresenta combinações de condutividade térmica diferentes para a base e para a parte superior, enfatizando que a geometria depende das condições impostas pelo ambiente. Para o caso com um volume elementar, a configuração em forma de “Y” degenera-se gerando um caminho condutivo em forma de “U” e com dois volumes, a variação ocorre no comprimento dos ramos do caminho condutivo. Para a configuração com quatro volumes, a configuração ótima tem a forma de “X”. No caso do caminho em forma de “T”, a configuração que minimiza a máxima temperatura em excesso tem a forma de um “I”. Como previsto no princípio da ótima distribuição das imperfeições, a geometria ótima para os casos estudados é aquela que melhor distribui as imperfeições do sistema. / Problems that embody cooling of circuits that appears in electronics and miniaturized industries, have been widely studied to develop mechanisms capable of reducing the failure rate of the equipment due to high temperatures. The present work applies the Constructal Design method associated with optimization algorithms, exhaustive search and genetic algorithm, to perform the numerical study of solid bodies with uniform heat generation in which are inserted high-conducting pathways with “Y”, “Y–Y”, double “Y–Y” and “T” shapes. The main goal of the performed optimizations consists in minimizing the resistance to the heat flux when the occupied areas of high and low conductivity materials are maintained constant, varying the lengths and thickness of conductive paths. For the numerical solution of the heat diffusion equation with the boundary conditions established in each case, it was used the PDETool from MatLab software. The formulation for the conductive pathway with "Y" shape presents the construction of elementary volumes, maintaining the same thermal conductivity across the entire conductive pathway. In the configuration in double “Y–Y” form it was used exhaustive search method associated with genetic algorithm (GA). In the simulations performed with the T-shaped conductive pathway, the configuration provides combinations of different thermal conductivity for the base and the top, emphasizing that the geometry depends on the conditions imposed by the environment. For the case with one elementary volume, the Y-shaped configuration degenerates producing a conductive pathway with U-shape; and with two volumes, the variation occurs in the length of branches of the conductive pathway. For the configuration with four volumes, the optimum configuration has the form of “X”. In the case of T-shaped pathway, the configuration that minimizes the maximal excess of temperature is I-shaped. As predicted by the principle of optimal distribution of the imperfections, the optimal geometry for the cases studied is the one that promotes the best distribution of the imperfections of the system.

Problemas de resfriamento de circuitos, presentes nas indústrias de eletrônicos e miniaturizados, têm sido amplamente estudados com o propósito de desenvolver mecanismos capazes de reduzirem a taxa de falha nos equipamentos devido às altas temperaturas. O presente trabalho utiliza o método Design Construtal associado com algoritmos de otimização, busca exaustiva e algoritmo genético, para realizar o estudo numérico de corpos sólidos com geração de calor uniforme onde são inseridos caminhos altamente condutivos em forma de “Y”, “Y-Y”, duplo “Y-Y” e “T”. O objetivo principal das otimizações realizadas consiste em minimizar a resistência ao fluxo de calor, quando as áreas ocupadas pelos materiais de alta e baixa condutividades são mantidas constantes, variando-se os comprimentos e espessuras dos caminhos condutivos. Para a solução numérica da equação da difusão do calor com as condições de contorno estabelecidas em cada caso, foi utilizado o PDETool do software MatLab. A formulação para o caminho condutivo em forma de “Y” apresenta a construção de volumes elementares, mantendo a mesma condutividade térmica para todo o caminho condutivo. Na configuração em forma de duplo “Y – Y” foi utilizado o método de busca exaustiva associado ao algoritmo genético (GA). Nas simulações realizadas com o caminho condutivo em forma de “T”, a configuração apresenta combinações de condutividade térmica diferentes para a base e para a parte superior, enfatizando que a geometria depende das condições impostas pelo ambiente. Para o caso com um volume elementar, a configuração em forma de “Y” degenera-se gerando um caminho condutivo em forma de “U” e com dois volumes, a variação ocorre no comprimento dos ramos do caminho condutivo. Para a configuração com quatro volumes, a configuração ótima tem a forma de “X”. No caso do caminho em forma de “T”, a configuração que minimiza a máxima temperatura em excesso tem a forma de um “I”. Como previsto no princípio da ótima distribuição das imperfeições, a geometria ótima para os casos estudados é aquela que melhor distribui as imperfeições do sistema. / Problems that embody cooling of circuits that appears in electronics and miniaturized industries, have been widely studied to develop mechanisms capable of reducing the failure rate of the equipment due to high temperatures. The present work applies the Constructal Design method associated with optimization algorithms, exhaustive search and genetic algorithm, to perform the numerical study of solid bodies with uniform heat generation in which are inserted high-conducting pathways with “Y”, “Y–Y”, double “Y–Y” and “T” shapes. The main goal of the performed optimizations consists in minimizing the resistance to the heat flux when the occupied areas of high and low conductivity materials are maintained constant, varying the lengths and thickness of conductive paths. For the numerical solution of the heat diffusion equation with the boundary conditions established in each case, it was used the PDETool from MatLab software. The formulation for the conductive pathway with "Y" shape presents the construction of elementary volumes, maintaining the same thermal conductivity across the entire conductive pathway. In the configuration in double “Y–Y” form it was used exhaustive search method associated with genetic algorithm (GA). In the simulations performed with the T-shaped conductive pathway, the configuration provides combinations of different thermal conductivity for the base and the top, emphasizing that the geometry depends on the conditions imposed by the environment. For the case with one elementary volume, the Y-shaped configuration degenerates producing a conductive pathway with U-shape; and with two volumes, the variation occurs in the length of branches of the conductive pathway. For the configuration with four volumes, the optimum configuration has the form of “X”. In the case of T-shaped pathway, the configuration that minimizes the maximal excess of temperature is I-shaped. As predicted by the principle of optimal distribution of the imperfections, the optimal geometry for the cases studied is the one that promotes the best distribution of the imperfections of the system.