A complete formulation of the recently developed. F_N method in kinetic theory is presented and the accuracy of this advanced semi-analytical-numerical technique is demonstrated by testing the method to several classical problems in rarefied gas dynamics. The method is based on the existing analysis for the vector transport equation arising from the decomposition of the linearized BGK equation. Using full-range orthogonality, a system of singular integral equations for the distribution functions at the boundaries is established. The unknown distribution functions are then approximated by a finite expansion in terms of a set of basis functions and the coefficients of the expansion are found by requiring the set of the reduced algebraic equations to be satisfied at certain collocation points. By studying the half-space heat transfer and weak evaporation problems and the problem of heat transfer between two parallel plates it is demonstrated that the F_N method is a viable solution technique yielding results of benchmark accuracy. Two different sets of basis functions are provided for half-space and finite media problems, respectively. In all cases, highly accurate numerical results are computed and compared to existing exact solutions. The obtained numerical results help in judging the accuracy to expect of the method and indicate that the F_N method may be applied with confidence to problems for which, more exact methods of analysis do not appear possible. Then, the cylindrical Poiseuille flow and thermal creep problems, which are not amenable to exact treatment, are solved. The F_N method is formulated and tested successfully for the first time in cylindrical geometry in kinetic theory. The complete solution of the two aforementioned problems is presented with the numerical results quoted as converged being of reference-quality good for benchmark accuracy. / Ph. D. / incomplete_metadata

The Direct Simulation Monte Carlo method is a computational tool for modelling rarefied flows. The Macroscopic Chemistry Method was developed to simplify the modelling of dissociation and recombination reactions in DSMC. The ability to understand and predict the behaviour of chemically reacting, rarefied flows is a critical aspect in the development of high altitude, high speed bodies such as re-entry craft, high altitude aircraft, space transport vehicles and missiles. Computational methods are an invaluable source of information when experimental techniques are difficult, costly or time-consuming. However, traditional methods of modelling chemical kinetics using DSMC suffer from a number of drawbacks. The Macroscopic Chemistry Method overcomes a number of these problems, but has previously only been applied to simulations of a single diatomic gas. The Macroscopic Chemistry Method (MCM) is extended to consider multiple species and multiple reaction sets, thermal non-equilibrium effects, trace species modelling, unsteady flows, vibrational state specific chemistry, electronic excitation, relaxation and ionization and coupled nonequilibrium radiation emission. The Macroscopic Method is described as a general DSMC modelling philosophy rather than as a single formulated method. That is, the flexibility and utility of the method are shown through examples of applying a macroscopic approach to a number of problems, and by highlighting instances where a macroscopic approach is useful or even necessary. The problems investigated include reservoir relaxation calculations, 1-D shock, expansion and shock-expansion calculations, two-dimensional flows over a vertical step and through a cavity, and axis-symmetric flow about a sphere. The studies demonstrate that although MCM may often present a simplified approach as compared to traditional 'non-macroscopic' methods, it does not necessarily lead to more approximate solutions. On the contrary, the ability of macroscopic methods to combine different models of physical processes with the most recent (verified) data means that they are particularly suited to simulate high altitude, rarefied flows. It is also shown that, like any model approach, the validity of the approximations employed must be justified for a particular problem. In general, macroscopic methods of varying complexity and accuracy may be implemented to model a specific physical process. Adoption of the Macroscopic Chemistry Method in DSMC has the potential to enhance the modelling of chemical kinetics, charged-particle effects and radiation in rarefied hypersonic flows. This capability may be attributed to the simplicity and flexibility which the macroscopic approach affords over methods which seek to avoid the use of collective information. Macroscopic methods have already been employed to model weakly ionized flows. Their further application to model chemical kinetics and other processes would be useful for modelling and understanding the behaviour of objects in rarefied hypersonic flow-fields.

No description available.

The main objective of this thesis is to study the fundamental behaviour of multi-component gas mixture flows in micro/nano-channels undergoing catalytic chemical reactions on the walls. This work is primarily focused on nano-scale reacting flows seen in related applications; especially, miniaturized energy sources such as micro-fuel cells and batteries. At these geometries, the order of the characteristic length is close to the mean free path of the flowing gas, making the flow highly rarefied. As a result, non-equilibrium conditions prevail even the bulk flow and therefore, continuum assumptions are not held anymore. Hence, discrete methods should be adopted to simulate molecular movements and interactions described by the Boltzmann equation. The Direct Simulation Monte Carlo (DSMC) method was employed for the present research due to its natural ability for simulating a broad range of rarefied gas flows, and its flexibility to incorporate surface chemical reactions. In the first step, fluid dynamics and the heat transfer of H₂/N₂ and H₂/N₂/CO₂ gas mixture slip flows in a plain micro-channel are simulated. The obtained results are compared to the corresponding data achieved from Navier-Stokes equations with slip/jump boundary conditions. Generally, very good agreements are observed between the two methods. It proves the ability of DSMC in replicating the fluid properties of multi-component gas mixtures even when high mass discrepancies exist among the species. Based on this comparison, the proper parameters are set for the prepared DSMC code, and the appropriate intermolecular collision model is identified. It is also found that stream variables should be calculated more accurately at flow boundaries in order to simulate the intense upstream diffusion emerging at low velocity flows frequently seen in micro/nano-applications. Therefore, in the second step, a novel pressure boundary condition is introduced for gas mixture flows by substituting the commonly used Maxwell velocity distribution with the Chapman-Enskog distribution function. It is shown that this new method yields better results for lower velocity and higher rarefaction level cases. In the last step, a new method is proposed for coupling the flow field simulated by DSMC and surface reactions modelled by the species conservation ODE system derived from the reaction mechanism. First, a lean H₂/air slip flow subjected to oxidation on platinum coated walls in a flat micro-channel 4μm in height is simulated as a verification test case. The results obtained are validated against the solutions of the Navier-Stokes equations with slip/jump boundary conditions and very good conformity is achieved. Next, several cases undergoing the same reaction with Reynolds numbers ranging from 0.2 to 3.6 and Knudsen numbers ranging from 0.025 to 0.375, are simulated using the verified code to investigate the effects of the channel height ranging from 0.5μm to 2μm , the inlet mass flow rate ranging from 5 kg/m².s to 25 kg/m².s, the inlet temperature ranging from 300K to 700K, the wall temperature ranging from 300K to 1000K, and the fuel/air equivalence ratio ranging from 0.28 to 1.5. Some of the findings are as follows: (1) increasing the surface temperature from 600K to 1000K and/or the inlet temperature from 300K to 700K results in negligible enhancement of the conversion rate, (2) the optimum value of the equivalence ratio is on the fuel lean side (around 0.5), (3) the efficiency of the reactor is higher for smaller channel heights, and (4) increasing the inlet mass flux elevates the reaction rate especially for the smaller channels; this effect is not linear and is more magnified for lower mass fluxes.

Capacitance manometer with sensors maintained at temperatures above the temperature of the vacuum vessel may read a higher gas pressure than the true value. This arises due to a transport process of molecules induced by molecule-surface collisions called thermal transpiration effect. Thermal transpiration effect depends on the pressure, the temperature gradient, gas, geometry and surface properties of the interconnecting pipe between the capacitance manometer and the vacuum vessel. To determine the height of the thermal transpiration effect for the biomolecular gas tetrahydrofuran, an experimental setup has been built. Its suitability to measure the thermal transpiration effect has been tested. Measurements of thermal transpiration effects for nitrogen and tetrahydrofuran have been analyzed with the semi-empirical Takaishi-Sensui equation. The coefficients of the Takaishi-Sensui equation can be used to determine the magnitude of the thermal transpiration effect for different temperature gradients, diameters of the interconnecting pipe and pressures.

Neste trabalho, é estudada a descrição do fluxo de um gás rarefeito em um duto cilíndrico de comprimento infinito. A formulação matemática do problema está baseada na forma integral de equações cinéticas derivadas da Equação de Boltzmann. Particularmente são estudados os modelos cinéticos conhecidos como BGK e S. Métodos espectrais são propostos para obtenção de soluções, em forma fechada, para quantidades de interesse como o perfil de velocidade do gás, bem como taxas de fluxo. As formulações espectrais são baseadas em duas abordagens: expansão clássica em termos de Polinômios de Legendre e expansão em termos de splines cúbicas de Hermite, neste caso, associada a um esquema de colocação. A implementação das propostas produz resultados computacionais satisfatórios do ponto de vista prático. Para obtenção de resultados com maior precisão, técnicas de tratamento da singularidade do núcleo da equação integral foram introduzidas, resultando em ganho computacional significativo. Finalmente, a proposta de solução espectral para problemas em geometria cilíndrica se mostrou adequada para problemas em que se admite reflexão especular na superfície do cilindro, situação onde outras abordagens clássicas disponíveis na literatura não podem ser utilizadas. / In this work, rarefied gas flows in cylindrical ducts are studied. The mathematical formulation of the problems are based on the integral form of kinetic equations derived from the Boltzmann equation. Particularly, the BGK and S models are studied. Spectral methods are proposed to obtain closed form solutions for quantities of interest as velocity profile of the gas as well as flow rates. The spectral formulations are based on two approaches: classical expansions in terms of Legendre Polynomials and Hermite cubic splines expansions. In this case, associated with a collocation scheme. The approaches provide good computational results, from the practical point of view. On the other hand, for obtaining higher accuracy, some techniques were introduced to deal with the inherent singularity of the integral kernel. In this context, a significant computational gain is achieved. Finally, this spectral approach has shown to be adequate to solve problems where specular reflection is assumed at the surface, in which cases, classical approaches available in the literature can not be used.

Neste trabalho, o fenômeno de evaporação em gases rarefeitos e analisado, para o caso de uma espécie de gás bem como de misturas binárias. Evaporação fraca e forte são consideradas para escoamentos de gases em canal e semi-espaco. Também e investigado o fenômeno conhecido como reverso de temperatura, típico de gases em estado de rarefação. O método ADO, uma versão analítica do método de ordenadas discretas, é utilizado para construção de soluções em forma fechada para os diversos problemas e quantidades de interesse, como perfis de temperatura e fluxos de calor. Para o caso de um gás, uma solução unificada e desenvolvida para problemas formulados a partir dos modelos cinéticos, derivados da equação de Boltzmann, BGK, S, Gross- Jackson e MRS. No caso de mistura binária de gases, a formulação matemática e baseada no modelo McCormack. Particularmente, quando a evaporação forte e abordada, e aspectos não lineares devem ser incluídos, a versão não linear do modelo BGK e utilizada. Neste caso, a solução ADO do modelo linear e utilizada em um processo chamado de pós-processamento para inclusão dos termos não lineares do problema e reavaliação das quantidades de interesse, evidenciando melhoria dos resultados obtidos pela formulação linear. Uma serie de resultados numéricos são listados e é observada, de forma geral, excelente exatidão e eficiência computacional. / In this work, evaporation phenomena in rarefied gas flow, for one gas case and binary mixtures, are analyzed. Weak and strong evaporation are considered in channel and half-space problems. The reverse of temperature problem, typical in rarefied gas dynamics, is also investigated. The ADO method, an analytical version of the discrete ordinates method, is used to develop closed form solutions, to several problems and quantities of interest, as temperature profiles and heat flows. For the one gas case, an unified solution is developed for the BGK, S, Gross-Jackson and MRS models, derived from the Boltzmann equation. For binary mixtures, the mathematical formulation is based on the McCormack model. Particularly, when strong evaporation is investigated, and nonlinear aspects have to be included, the nonlinear BGK model is used. In this case, the ADO solution, provided by the linear model, is considered in a post-processing procedure which takes into account the nonlinear terms to evaluate the quantities of interest, and improved results are obtained, in comparison with the linear version. A series of numerical results are listed and, in general, an excellent accuracy and good computational efficiency are observed.

Neste trabalho, é estudada a descrição do fluxo de um gás rarefeito em um duto cilíndrico de comprimento infinito. A formulação matemática do problema está baseada na forma integral de equações cinéticas derivadas da Equação de Boltzmann. Particularmente são estudados os modelos cinéticos conhecidos como BGK e S. Métodos espectrais são propostos para obtenção de soluções, em forma fechada, para quantidades de interesse como o perfil de velocidade do gás, bem como taxas de fluxo. As formulações espectrais são baseadas em duas abordagens: expansão clássica em termos de Polinômios de Legendre e expansão em termos de splines cúbicas de Hermite, neste caso, associada a um esquema de colocação. A implementação das propostas produz resultados computacionais satisfatórios do ponto de vista prático. Para obtenção de resultados com maior precisão, técnicas de tratamento da singularidade do núcleo da equação integral foram introduzidas, resultando em ganho computacional significativo. Finalmente, a proposta de solução espectral para problemas em geometria cilíndrica se mostrou adequada para problemas em que se admite reflexão especular na superfície do cilindro, situação onde outras abordagens clássicas disponíveis na literatura não podem ser utilizadas. / In this work, rarefied gas flows in cylindrical ducts are studied. The mathematical formulation of the problems are based on the integral form of kinetic equations derived from the Boltzmann equation. Particularly, the BGK and S models are studied. Spectral methods are proposed to obtain closed form solutions for quantities of interest as velocity profile of the gas as well as flow rates. The spectral formulations are based on two approaches: classical expansions in terms of Legendre Polynomials and Hermite cubic splines expansions. In this case, associated with a collocation scheme. The approaches provide good computational results, from the practical point of view. On the other hand, for obtaining higher accuracy, some techniques were introduced to deal with the inherent singularity of the integral kernel. In this context, a significant computational gain is achieved. Finally, this spectral approach has shown to be adequate to solve problems where specular reflection is assumed at the surface, in which cases, classical approaches available in the literature can not be used.

Neste trabalho, o fenômeno de evaporação em gases rarefeitos e analisado, para o caso de uma espécie de gás bem como de misturas binárias. Evaporação fraca e forte são consideradas para escoamentos de gases em canal e semi-espaco. Também e investigado o fenômeno conhecido como reverso de temperatura, típico de gases em estado de rarefação. O método ADO, uma versão analítica do método de ordenadas discretas, é utilizado para construção de soluções em forma fechada para os diversos problemas e quantidades de interesse, como perfis de temperatura e fluxos de calor. Para o caso de um gás, uma solução unificada e desenvolvida para problemas formulados a partir dos modelos cinéticos, derivados da equação de Boltzmann, BGK, S, Gross- Jackson e MRS. No caso de mistura binária de gases, a formulação matemática e baseada no modelo McCormack. Particularmente, quando a evaporação forte e abordada, e aspectos não lineares devem ser incluídos, a versão não linear do modelo BGK e utilizada. Neste caso, a solução ADO do modelo linear e utilizada em um processo chamado de pós-processamento para inclusão dos termos não lineares do problema e reavaliação das quantidades de interesse, evidenciando melhoria dos resultados obtidos pela formulação linear. Uma serie de resultados numéricos são listados e é observada, de forma geral, excelente exatidão e eficiência computacional. / In this work, evaporation phenomena in rarefied gas flow, for one gas case and binary mixtures, are analyzed. Weak and strong evaporation are considered in channel and half-space problems. The reverse of temperature problem, typical in rarefied gas dynamics, is also investigated. The ADO method, an analytical version of the discrete ordinates method, is used to develop closed form solutions, to several problems and quantities of interest, as temperature profiles and heat flows. For the one gas case, an unified solution is developed for the BGK, S, Gross-Jackson and MRS models, derived from the Boltzmann equation. For binary mixtures, the mathematical formulation is based on the McCormack model. Particularly, when strong evaporation is investigated, and nonlinear aspects have to be included, the nonlinear BGK model is used. In this case, the ADO solution, provided by the linear model, is considered in a post-processing procedure which takes into account the nonlinear terms to evaluate the quantities of interest, and improved results are obtained, in comparison with the linear version. A series of numerical results are listed and, in general, an excellent accuracy and good computational efficiency are observed.

Neste trabalho, é estudada a descrição do fluxo de um gás rarefeito em um duto cilíndrico de comprimento infinito. A formulação matemática do problema está baseada na forma integral de equações cinéticas derivadas da Equação de Boltzmann. Particularmente são estudados os modelos cinéticos conhecidos como BGK e S. Métodos espectrais são propostos para obtenção de soluções, em forma fechada, para quantidades de interesse como o perfil de velocidade do gás, bem como taxas de fluxo. As formulações espectrais são baseadas em duas abordagens: expansão clássica em termos de Polinômios de Legendre e expansão em termos de splines cúbicas de Hermite, neste caso, associada a um esquema de colocação. A implementação das propostas produz resultados computacionais satisfatórios do ponto de vista prático. Para obtenção de resultados com maior precisão, técnicas de tratamento da singularidade do núcleo da equação integral foram introduzidas, resultando em ganho computacional significativo. Finalmente, a proposta de solução espectral para problemas em geometria cilíndrica se mostrou adequada para problemas em que se admite reflexão especular na superfície do cilindro, situação onde outras abordagens clássicas disponíveis na literatura não podem ser utilizadas. / In this work, rarefied gas flows in cylindrical ducts are studied. The mathematical formulation of the problems are based on the integral form of kinetic equations derived from the Boltzmann equation. Particularly, the BGK and S models are studied. Spectral methods are proposed to obtain closed form solutions for quantities of interest as velocity profile of the gas as well as flow rates. The spectral formulations are based on two approaches: classical expansions in terms of Legendre Polynomials and Hermite cubic splines expansions. In this case, associated with a collocation scheme. The approaches provide good computational results, from the practical point of view. On the other hand, for obtaining higher accuracy, some techniques were introduced to deal with the inherent singularity of the integral kernel. In this context, a significant computational gain is achieved. Finally, this spectral approach has shown to be adequate to solve problems where specular reflection is assumed at the surface, in which cases, classical approaches available in the literature can not be used.