Periciliary liquid (PCL) is a critical component of the respiratory system for maintaining mucus clearance. As PCL homeostasis is affected by evaporation and mechanical forces, which are in turn affected by various breathing conditions, lung morphology and ventilation distribution, the complex process of PCL depth regulation in vivo is not fully understood. We propose an integrative approach to couple a thermo-fluid computational fluid dynamics (CFD) model with an epithelial cell model to study the dynamics of PCL depth using subject-specific human airway models based on multi-detector row computed-tomography (MDCT) volumetric lung images. The thermo-fluid CFD model solves three-dimensional (3D) incompressible Navier-Stokes and transport equations for temperature and water vapor concentration with a realistic energy flux based boundary condition imposed at airway wall. A corresponding one-dimensional (1D) thermo-fluid CFD model is also developed to provide necessary information to the 3D model. Both 1D and 3D models are validated with experimental measurements, and the temperature and humidity distributions in the airways are investigated. Correlations for the dimensionless parameters of Nusselt number and Sherwood number are proposed for characterizing heat and mass transfer in the airways. As one of the key applications of the thermo-fluid CFD model, the water loss rates in the both 1D and 3D airway models are studied. It is found that the secondary flows formed at the bifurcations elevate the regional heat and mass transfer during inspiration and hence the water loss rate, which can only be observed in the 3D models. Among the three human airway models studied in both 1D and 3D, little inter-subject variability is observed for the distributions of temperature and humidity. However, the inter-subject variability could be dramatic for the distribution of water loss rate, as it is greatly affected by airway diameter and regional ventilation. A method is proposed to construct an ion-channel conductance model for both normal and cystic fibrosis (CF) epithelial cells, which couples an existing fluid secretion model with an existing nucleotide and nucleoside metabolism model (collectively named epithelial cell model). The epithelial cell models for both normal and CF are capable of predicting PCL depth based on mechanical stresses and evaporation, and are validated with a wide range of experimental data. With these two models separately validated and tested, the integrated model of the thermo-fluid CFD model and epithelial cell model is applied to MDCT-based human airway models of three CF subjects and three normal subjects to study and compare PCL depth regulation under regular breathing conditions. It is found that evaporative water loss is the dominant factor in PCL homeostasis. Between three types of mechanical forces, cyclic shear stress is the primary factor that triggers ATP release and increases PCL depth. In addition, it is found that that greater diameters of the airways in the 4th-7th generations in CF subjects decrease evaporative water loss, resulting in similar PCL depth as normal subjects. Under regular breathing conditions, the average PCL depths of normal and CF is around 6 to 7 µm, with mechanical forces play a greater role in regulating CF PCL depth. Comparing to 7.68 µm normal base level (considered as optimum PCL depth), this average PCL depth is about 8 to 21% lower. This might suggest that mechanical forces alone cannot entirely balance evaporative water loss, and other mechanisms might be involved.

Poor heat and mass transfer inside the adsorbent bed of thermal wave adsorption cooling cycles cause low system performance and is an important problem in the adsorbent bed design. In this thesis, a new adsorbent bed is designed, constructed and tested to increase the heat and mass transfer in the adsorbent bed. The adsorbent bed is constructed from a finned tube in order to enhance the heat transfer. Additionally, the finned bed geometry is theoretically modeled and the model is solved time dependently by using Comsol Multiphysics software program. The distributions of dependent variables, i.e. temperature, pressure and amount adsorbed, are simulated and plotted in Comsol Multiphysics. In the model, the dependent variables are computed by solving the energy, mass and momentum transfer equations in a coupled way and their variations are investigated two-dimensionally. The results are presented with multicolored plots in a 2-D domain. Furthermore, a parametric study is carried out for determining factors that enhance the heat and mass transfer inside the adsorbent bed. In this parametric study, the effects of several design and operational parameters on the dependent variables are investigated. In the experimental study, the finned tube is tested using natural zeolite-water and silica gel-water working pairs. Temperature, pressure and amount adsorbed variations inside the adsorbent bed at various operating conditions are investigated. After that, a second adsorbent bed with a larger size is constructed and tested. The effect of the particle diameter of the adsorbent is also investigated. The experimental and theoretical results are compared.

Worldwide demand for energy is increasing rapidly, partly driven by dramatic economic growth in developing countries. This growth has sparked concerns over the finite availability of fossil fuels and the impact of their combustion on climate change. Consequently, many recent research efforts have been devoted to the development of renewable fuels and sustainable energy systems. Interest in liquid biofuels, such as ethanol, has been particularly high because these fuels fit into the conventional infrastructure for the transportation sector. Ethanol is a renewable fuel produced through the anaerobic fermentation of sugars obtained from biomass. However, the relatively high energy demand of its production process is a major factor limiting the usefulness of ethanol as a fuel. Due to the dilute nature of the fermentation product stream and the presence of the ethanol-water azeotrope, the separation processes currently used to recover anhydrous ethanol are particularly inefficient. In fact, the ethanol separation processes account for a large fraction of the total process energy demand. In the conventional ethanol separation process, ethanol is recovered using several distillation steps combined with a dehydration process. In this dissertation, a new hybrid pervaporation-distillation system, named Membrane Dephlegmation, was proposed and investigated for use in ethanol recovery. In this process, countercurrent vapour-liquid contacting is carried out on the surface of a pervaporation membrane, leading to a combination of distillation and pervaporation effects. It was intended that this new process would lead to improved economics and energy efficiency for the entire ethanol production process. The Membrane Dephlegmation process was investigated using both numerical and experimental techniques. Multiphase Computational Fluid Dynamics (CFD) was used to study vapour-liquid contacting behaviour in narrow channels and to estimate heat and mass transfer rates. Results from the CFD studies were incorporated into a simplified design model and the Membrane Dephlegmation process was studied numerically. The results indicated that the Membrane Dephlegmation process was more efficient than simple distillation and that the ethanol-water azeotrope could be broken. Subsequently, a pilot-scale experimental system was constructed using commercially available, hydrophilic NaA zeolite membranes. Results obtained from the experimental system confirmed the accuracy of the simulations.

Worldwide demand for energy is increasing rapidly, partly driven by dramatic economic growth in developing countries. This growth has sparked concerns over the finite availability of fossil fuels and the impact of their combustion on climate change. Consequently, many recent research efforts have been devoted to the development of renewable fuels and sustainable energy systems. Interest in liquid biofuels, such as ethanol, has been particularly high because these fuels fit into the conventional infrastructure for the transportation sector. Ethanol is a renewable fuel produced through the anaerobic fermentation of sugars obtained from biomass. However, the relatively high energy demand of its production process is a major factor limiting the usefulness of ethanol as a fuel. Due to the dilute nature of the fermentation product stream and the presence of the ethanol-water azeotrope, the separation processes currently used to recover anhydrous ethanol are particularly inefficient. In fact, the ethanol separation processes account for a large fraction of the total process energy demand. In the conventional ethanol separation process, ethanol is recovered using several distillation steps combined with a dehydration process. In this dissertation, a new hybrid pervaporation-distillation system, named Membrane Dephlegmation, was proposed and investigated for use in ethanol recovery. In this process, countercurrent vapour-liquid contacting is carried out on the surface of a pervaporation membrane, leading to a combination of distillation and pervaporation effects. It was intended that this new process would lead to improved economics and energy efficiency for the entire ethanol production process. The Membrane Dephlegmation process was investigated using both numerical and experimental techniques. Multiphase Computational Fluid Dynamics (CFD) was used to study vapour-liquid contacting behaviour in narrow channels and to estimate heat and mass transfer rates. Results from the CFD studies were incorporated into a simplified design model and the Membrane Dephlegmation process was studied numerically. The results indicated that the Membrane Dephlegmation process was more efficient than simple distillation and that the ethanol-water azeotrope could be broken. Subsequently, a pilot-scale experimental system was constructed using commercially available, hydrophilic NaA zeolite membranes. Results obtained from the experimental system confirmed the accuracy of the simulations.

Numerical solutions of mathematical modelizations of heat and mass transfer in cubical and cylindrical reactors of solar adsorption refrigeration systems are studied. For the resolution of the equations describing the coupling between heat and mass transfer, Bubnov-Galerkin method is used. An exact solution for time dependent heat transfer in cylindrical multilayered annulus is presented. Separation of variables method has been used to investigate the temperature behavior. An analytical double series relation is proposed as a solution for the temperature distribution, and Fourier coefficients in each layer are obtained by solving some set of equations related to thermal boundary conditions at inside and outside of the cylinder.

Methanol micro-channel reformer is an important device for generating hydrogen to supply micro fuel-cell needs. In the fuel reforming process, the catalyst is adopted to reduce the activation energy and speed up the reforming reaction. Hydrogen and other chemical substance are produced in the reformer catalytic reaction. The micro-channel structure provides more opportunity for molecules of methanol and steam mixture to collide with catalyst for high reforming reaction to take place. The reforming process of methanol in a micro-channel reformer with Pd/ZnO catalyst is studied numerically in this thesis. The effects of various channel length, channel height, inlet velocity, inlet temperature, and catalyst usage (ratio of wall area covered by catalyst) on the performance of reformer (methanol conversion percentage) are investigated numerically. The results show that the methanol conversion increases with increased channel length until a channel length of about 3000£gm, the conversion approaches 100%. The conversion percentage decreases with increased inlet velocity, however, the production rate of hydrogen depends on flow rate and conversion percentage. Increasing the channel height results in decreased methonal conversion due to less collision opportunity with the catalyst. The methanol conversion percentage increases with the increase of the inlet temperature. However, the production rate of the hydrogen starts to descend when the inlet temperature is higher than about 523 K owing to more methonal preburned in raising the inlet temperature. Methanol conversion increases with the catalyst usage. However, it is worth noting that the increase is only about 15% for catalyst usage from 50% to 100%. The results in this study provide design data for the fuel cell system designer.

Worldwide demand for energy is increasing rapidly, partly driven by dramatic economic growth in developing countries. This growth has sparked concerns over the finite availability of fossil fuels and the impact of their combustion on climate change. Consequently, many recent research efforts have been devoted to the development of renewable fuels and sustainable energy systems. Interest in liquid biofuels, such as ethanol, has been particularly high because these fuels fit into the conventional infrastructure for the transportation sector. Ethanol is a renewable fuel produced through the anaerobic fermentation of sugars obtained from biomass. However, the relatively high energy demand of its production process is a major factor limiting the usefulness of ethanol as a fuel. Due to the dilute nature of the fermentation product stream and the presence of the ethanol-water azeotrope, the separation processes currently used to recover anhydrous ethanol are particularly inefficient. In fact, the ethanol separation processes account for a large fraction of the total process energy demand. In the conventional ethanol separation process, ethanol is recovered using several distillation steps combined with a dehydration process. In this dissertation, a new hybrid pervaporation-distillation system, named Membrane Dephlegmation, was proposed and investigated for use in ethanol recovery. In this process, countercurrent vapour-liquid contacting is carried out on the surface of a pervaporation membrane, leading to a combination of distillation and pervaporation effects. It was intended that this new process would lead to improved economics and energy efficiency for the entire ethanol production process. The Membrane Dephlegmation process was investigated using both numerical and experimental techniques. Multiphase Computational Fluid Dynamics (CFD) was used to study vapour-liquid contacting behaviour in narrow channels and to estimate heat and mass transfer rates. Results from the CFD studies were incorporated into a simplified design model and the Membrane Dephlegmation process was studied numerically. The results indicated that the Membrane Dephlegmation process was more efficient than simple distillation and that the ethanol-water azeotrope could be broken. Subsequently, a pilot-scale experimental system was constructed using commercially available, hydrophilic NaA zeolite membranes. Results obtained from the experimental system confirmed the accuracy of the simulations.

Este trabalho apresenta o desenvolvimento e implementação computacional de técnicas de otimização de topologia para problemas governados pela equação de Poisson. O método numérico utilizado para solução numérica das equações foi o método dos elementos de contorno (MEC). Para tanto, três metodologias foram desenvolvidas. A primeira é direcionada à aplicação de algoritmos genéticos (AG) para investigar como um domínio inicialmente preenchido com cavidades aleatórias evolui durante um processo de otimização e verificar a possibilidade de se extrair topologias ótimas a partir da interpretação da solução encontrada. Os contornos externos permanecem fixos enquanto as posições e as dimensões das cavidades são otimizadas com o objetivo extremizar uma função custo especificada. O desempenho do algoritmo proposto é ilustrada com uma série de exemplos e os resultados são discutidos. A segunda metodologia apresenta um algoritmo numérico para otimização topológica baseado na avaliação da derivada topológica (DT), adotando a energia potencial total como função custo. Este procedimento é uma alternativa às tradicionais técnicas de otimização, evitando assim soluções de projeto com densidade de material intermediária. Sólidos com comportamento anisotrópico são estudados sob condições de contorno de Robin, Neumann e Dirichlet. Uma transformação linear de coordenadas é utilizada para mapear o problema original e suas condições de contorno para um novo domínio equivalente isotrópico, onde o procedimento de otimização é aplicado. A solução otimizada é então transformada de volta ao domínio original. A metodologia proposta mostrou-se particularmente atrativa para resolver esta classe de problemas já que o MEC dispensa o uso de malha no domínio, reduzindo significantemente o custo computacional. Na última parte deste trabalho foi implementada uma formulação de sensibilidade topológica para problemas de otimização de transferência de calor e massa simultâneos. Como as sensibilidades para cada equação diferencial são diferentes, utiliza-se um coeficiente de ponderação para compor a sensibilidade do problema acoplado. Isto permite a imposição de distintos fatores para cada problema, de acordo com uma prioridade especificada. Diversos exemplos são apresentados e seus resultados comparados com os da literatura, quando disponíveis, a fim de validar as formulações propostas. / This work presents the computational development and implementation of topology optimization techniques for problems governed by the Poisson equation. The boundary element method was the numerical technique chosen to solve the equations. Three different methodologies were developed aiming this objective. The first methodology is directed to the application of genetic algorithms to investigate how a domain previously populated with randomly placed cavities evolves during the optimization process, and to verify the resemblance of the final solution with a optimal design. The external boundaries remain fixed during the process, while the location and dimension of the cavities are optimized in order to extremize a given cost function. The performance of the proposed algorithm is verified with a number of examples and the results are discussed. The second methodology presents a numerical algorithm for topology optimization based on the evaluation of topological derivatives, using the total potential energy as the cost function. This procedure is an alternative to the traditional optimization techniques, avoiding design solutions containing intermediary material densities. Solids with anisotropic constitutive behavior are studied under Robin, Neumann and Dirichlet boundary conditions. A linear coordinate transformation approach is used to map the original problem into an isotropic one, where the optimization is carried out. The final solution is then mapped back to the original coordinate system. The proposed method was found to be an attractive way to solve this class of problems, since no interior mesh is necessary, which reduces significantly the computational cost of the analysis. In the last part of the present work the topological derivative approach was further developed to deal with the optimization of problems under simultaneous heat and mass transfer. Since the sensitivities for each differential equation are different, a weighting factor was used to evaluate the final sensitivities of the coupled problem. This allows the imposition of different priorities for each problem Several examples are presented and their results are compared with the literature, when available, in order to validate the proposed formulations.

Este trabalho propõe um modelo de transferência de calor e massa para prever a formação de gelo em um container preenchido com legumes congelados. O problema físico é modelado como um meio poroso composto pelo próprio produto e o ar em seu entorno. O regime de convecção natural é assumido dentro do container, o qual promove o transporte de massa. Como uma primeira validação, o modelo é simulado considerando diferentes temperaturas de ar externo, causadas por flutuações da vizinhança. Resultados para quatro ciclos de temperaturas foram comparados, variando separadamente a temperatura média do ar, amplitude e frequência de oscilação. De modo geral, é observado que a temperatura do produto se comporta assim como era esperado e este resultado é diretamente associado à formação de gelo dentro do container. A formação de gelo cresce com uma maior amplitude de oscilação, porém decresce com um aumento na frequência e na temperatura média. Os parâmetros do modelo foram obtidos para dois diferentes produtos: fatias de cenouras congeladas e vagens congeladas, ambos em meio ao ar. As definições de parâmetros são oriundas de revisão bibliográfica, medições experimentais e simulações numéricas. Os parâmetros encontrados para a caracterização desses meios porosos foram similares para ambos os produtos, mesmo eles possuindo diferentes geometrias. A validação experimental foi feita para as fatias de cenoura considerando dois ciclos de temperatura O modelo numérico é capaz de prever o campo de velocidades do ar, as temperaturas do produto e a formação de gelo local. Os resultados foram validados em relação a um grupo independente de resultados numéricos, tal comparação apresentou uma boa concordância. A circulação de ar encontrada é, de fato, devido à convecção natural. O comportamento da temperatura dos produtos simulados concorda com os valores medidos e os valores de temperaturas diferem por menos de 12%. Com respeito à formação de gelo, o modelo é capaz de prevê-la corretamente nas regiões mais suscetíveis a este fenômeno. Porém, a quantidade de gelo formado prevista pelo modelo (1,56 g/semana) é menor do que a experimental (4,67 g/semana), apesar de serem de mesma ordem de magnitude. O efeito de cada parâmetro no modelo é estudado visando detectar maneiras de aprimorar o modelo. Foi encontrado que os parâmetros mais importantes para a formação de gelo total são a difusividade de massa efetiva e o coeficiente de transferência de calor convectivo dentro do container. Ajustando estes parâmetros duas vezes foi possível encontrar resultados melhores com respeito à formação de gelo (3,09 g/semana). / A model of heat and mass transfer is proposed in order to predict frost formation into a closed container filled with frozen vegetables. The physical problem is modeled as a macroporous media composed by the product itself and the surrounding air. Natural convection air flow is assumed into the container, who promotes water mass transport. As a first validation, the model is simulated for several exterior air temperatures, under environmental fluctuations (boundary conditions). Results of four temperature cycles were compared, varying average air temperature, amplitude and frequency of oscillation, one by one. As a general result, it is observed that the product temperature behavior is as expected, and it is directly associated with frost formation into the container. Frost formation increases with large amplitude of oscillation, but decreases with higher frequencies and higher mean temperatures. Model parameters were obtained for two assembling: frozen slices of carrots and air, and frozen extra thin green beans and air. Parameter definition and evaluation combines literature review, measurements and numerical simulation. In general, parameters which characterize these porous media were similar for both products, even though they display different geometries. The experimental validation is performed for carrot slices with two temperature cycles The numerical model is able to predict air velocity field, air and product temperatures, and local frost formation. Results are validated in respect to a set of independent experimental results that shown a good agreement. Air flow circulation is as expected due to natural convection. Product temperature simulated behavior agrees with measurements, and temperature values differ by less than 12%. Respect to frost formation predictions, the model predicts correctly the most susceptible regions to frost formation. However, the quantity of frost formed predicted by the model (1.56 g/ week)is lower than the experimental one (4.67g/week), despite being of the same order of magnitude. The effect of each parameter in the model is study in order to detect how to improve the model. The most important parameters affecting total frost formation are effective mass diffusivity and convective heat coefficient into the storage container. Adjusting these parameters to twice, better results in terms of frost formation could be obtained (3.09 g/ week).

Este trabalho apresenta o desenvolvimento e implementação computacional de técnicas de otimização de topologia para problemas governados pela equação de Poisson. O método numérico utilizado para solução numérica das equações foi o método dos elementos de contorno (MEC). Para tanto, três metodologias foram desenvolvidas. A primeira é direcionada à aplicação de algoritmos genéticos (AG) para investigar como um domínio inicialmente preenchido com cavidades aleatórias evolui durante um processo de otimização e verificar a possibilidade de se extrair topologias ótimas a partir da interpretação da solução encontrada. Os contornos externos permanecem fixos enquanto as posições e as dimensões das cavidades são otimizadas com o objetivo extremizar uma função custo especificada. O desempenho do algoritmo proposto é ilustrada com uma série de exemplos e os resultados são discutidos. A segunda metodologia apresenta um algoritmo numérico para otimização topológica baseado na avaliação da derivada topológica (DT), adotando a energia potencial total como função custo. Este procedimento é uma alternativa às tradicionais técnicas de otimização, evitando assim soluções de projeto com densidade de material intermediária. Sólidos com comportamento anisotrópico são estudados sob condições de contorno de Robin, Neumann e Dirichlet. Uma transformação linear de coordenadas é utilizada para mapear o problema original e suas condições de contorno para um novo domínio equivalente isotrópico, onde o procedimento de otimização é aplicado. A solução otimizada é então transformada de volta ao domínio original. A metodologia proposta mostrou-se particularmente atrativa para resolver esta classe de problemas já que o MEC dispensa o uso de malha no domínio, reduzindo significantemente o custo computacional. Na última parte deste trabalho foi implementada uma formulação de sensibilidade topológica para problemas de otimização de transferência de calor e massa simultâneos. Como as sensibilidades para cada equação diferencial são diferentes, utiliza-se um coeficiente de ponderação para compor a sensibilidade do problema acoplado. Isto permite a imposição de distintos fatores para cada problema, de acordo com uma prioridade especificada. Diversos exemplos são apresentados e seus resultados comparados com os da literatura, quando disponíveis, a fim de validar as formulações propostas. / This work presents the computational development and implementation of topology optimization techniques for problems governed by the Poisson equation. The boundary element method was the numerical technique chosen to solve the equations. Three different methodologies were developed aiming this objective. The first methodology is directed to the application of genetic algorithms to investigate how a domain previously populated with randomly placed cavities evolves during the optimization process, and to verify the resemblance of the final solution with a optimal design. The external boundaries remain fixed during the process, while the location and dimension of the cavities are optimized in order to extremize a given cost function. The performance of the proposed algorithm is verified with a number of examples and the results are discussed. The second methodology presents a numerical algorithm for topology optimization based on the evaluation of topological derivatives, using the total potential energy as the cost function. This procedure is an alternative to the traditional optimization techniques, avoiding design solutions containing intermediary material densities. Solids with anisotropic constitutive behavior are studied under Robin, Neumann and Dirichlet boundary conditions. A linear coordinate transformation approach is used to map the original problem into an isotropic one, where the optimization is carried out. The final solution is then mapped back to the original coordinate system. The proposed method was found to be an attractive way to solve this class of problems, since no interior mesh is necessary, which reduces significantly the computational cost of the analysis. In the last part of the present work the topological derivative approach was further developed to deal with the optimization of problems under simultaneous heat and mass transfer. Since the sensitivities for each differential equation are different, a weighting factor was used to evaluate the final sensitivities of the coupled problem. This allows the imposition of different priorities for each problem Several examples are presented and their results are compared with the literature, when available, in order to validate the proposed formulations.