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The present thesis deals with the mathematical treatment of kinetic theory and focuses more precisely on the Boltzmann equation. We investigate several properties of the solutions to the latter equation: their positivity and their hydrodynamical limits for instance. We also study the local Cauchy problem for a quantic version of the Boltzmann equation.

The use of moment-closure methods to predict continuum and moderately rarefied flow offers many modelling and numerical advantages over traditional methods. The maximum-entropy family of moment closures offers models described by hyperbolic systems of balance laws. In particular, the twenty-one moment model of the maximum-entropy hierarchy offers a hyperbolic treatment of viscous flows exhibiting heat transfer. This twenty-one moment model has the ability to provide accurate solutions where the Navier-Stokes equations lose physical validity due to the solution being too far from local equilibrium. Furthermore, its first-order hyperbolic nature offers the potential for improved numerical accuracy as well as a decreased sensitivity to mesh quality. Unfortunately, higher-order maximum-entropy closures cannot be expressed in closed form. The only known affordable option is to propose approximations. Previous approximations to the fourteen-moment maximum-entropy model have been proposed [McDonald and Torrilhon, 2014]. Although this fourteen-moment model also predicts viscous flow with heat transfer, the necessary moments to close the system renders it more difficult to approximate accurately than the twenty-one moment model. The proposed approximation for the fourteen-moment model also has realizable states for which hyperbolicity is lost. Unfortunately, the velocity distribution function associated with the twenty-one moment model is an exponential of a fourth-order polynomial. Such a function cannot be integrated in closed form, resulting in closing fluxes that can only be obtained through complex numerical methods. The goal of this work is to present a new approximation to the closing fluxes that respect the maximum-entropy philosophy as closely as possible. Preliminary results show that a proposed approximation is able to provide shock predictions that are in good agreement with the Boltzmann equation and surpassing the prediction of the Navier-Stokes equations. Furthermore, Couette flow results as well as lid-driven cavity flows are computed using a novel approach to Knudsen layer boundary conditions. A dispersion analysis as well as an investigation of the hyperbolicity of the model is also shown. The Couette flow results are compared against Navier-Stokes and the free-molecular analytical solutions for a varying Knudsen number, for which the twenty-one moment model show good agreement over the domain. The shock-tube problem is also computed for different Knudsen numbers. The results are compared with the one obtained by directly solving the BGK equation. Finally, the lid-driven cavity flow computed with the twenty-one moment model shows good agreement with the direct simulation Monte-Carlo (DSMC) solution.

No description available.

<p> Working within the framework of the linearized Boltzmann equation for the conduction electrons the existing theoretical treatments of ultrasonic attenuation in metals are extended to include realistic descriptions of the electronic structure and electron-lattice interaction. A variational solution of the Boltzmann equation which allows the inclusion of phonon drag effects is derived. An anisotropic scattering time solution is also presented. Both of these solutions are applied to calculation of the attenuation coefficient in pure metals and dilute alloys. </p> <p> The theory of the effects of electron-electron collisions on the ultrasonic attenuation in metals is also examined. </p> / Thesis / Doctor of Philosophy (PhD)

No description available.

In this study, we consider electrostatics contributed from the molecules in the ionic solution. It plays a significant role in determining the binding affinity of molecules and drugs. We develop the overall framework of computing electrostatic properties for three-dimensional molecular structures, including potential, energy, and forces. These properties are derived from Poisson-Boltzmann equation, a partial differential equation that describes the electrostatic behavior of molecules in ionic solutions. In order to compute these properties, we derived new boundary integral equations and designed a boundary element algorithm based on the linear time fast multipole method for solving the linearized Poisson-Boltzmann equation. Meanwhile, a higher-order parametric formulation called algebraic spline model is used for accurate approximation of the unknown solution of the linearized Poisson-Boltzmann equation. Based on algebraic spline model, we represent the normal derivative of electrostatic potential by surrounding electrostatic potential. This representation guarantees the consistent relation between electrostatic potential and its normal derivative. In addition, accurate numerical solution and fast computation for electrostatic energy and forces are also discussed. In addition, we described our hierarchical modeling and parameter optimization of molecular structures. Based on this technique, we can control the scalability of molecular models for electrostatic computation. The numerical test and experimental results show that the proposed techniques offer an efficient and accurate solution for solving the electrostatic problem of molecules. / text