This thesis presents the author's contribution to the design and implementation of COOLFluiD, an object oriented software platform for the high performance simulation of multi-physics phenomena on unstructured grids. In this context, the final goal has been to provide a reliable tool for handling high speed aerothermodynamic applications. To this end, we introduce a number of design techniques that have been developed in order to provide the framework with flexibility and reusability, allowing developers to easily integrate new functionalities such as arbitrary mesh-based data structures, numerical algorithms (space discretizations, time stepping schemes, linear system solvers, ...),and physical models. Furthermore, we describe the parallel algorithms that we have implemented in order to efficiently read/write generic computational meshes involving millions of degrees of freedom and partition them in a scalable way: benchmarks on HPC clusters with up to 512 processors show their effective suitability for large scale computing. Several systems of partial differential equations, characterizing flows in conditions of thermal and chemical equilibrium (with fixed and variable elemental fractions)and, particularly, nonequilibrium (multi-temperature models) have been integrated in the framework. In order to simulate such flows, we have developed two state-of-the-art flow solvers: 1- a parallel implicit 2D/3D steady and unsteady cell-centered Finite Volume (FV) solver for arbitrary systems of PDE's on hybrid unstructured meshes; 2- a parallel implicit 2D/3D steady vertex-centered Residual Distribution (RD) solver for arbitrary systems of PDE's on meshes with simplex elements (triangles and tetrahedra). The FV~code has been extended to handle all the available physical models, in regimes ranging from incompressible to hypersonic. As far as the RD code is concerned, the strictly conservative variant of the RD method, denominated CRD, has been applied for the first time in literature to solve high speed viscous flows in thermochemical nonequilibrium, yielding some preliminary outstanding results on a challenging double cone flow simulation. All the developments have been validated on real-life testcases of current interest in the aerospace community. A quantitative comparison with experimental measurements and/or literature has been performed whenever possible.

<p>Negative differential conductivity (NDC) is a nonlinear property of electronic transport for high electric field strength found in materials and devices such as semiconductor superlattices, bulk GaAs and Gunn diodes. In spatially extended systems, NDC can cause rich dynamics such as static and mobile field domains and moving charge fronts. In this thesis, these phenomena are studied theoretically and numerically for semiconductor superlattices. Two classes of models are considered: a discrete model based on sequential resonant tunneling between neighboring quantum wells is used to described charge transport in weakly-coupled superlattices, and a continuum model based on the miniband transport is used to describe charge transport strongly-coupled superlattices.</p> <p>The superlattice is a spatially extended nonlinear system consisting a periodic arrangement of quantum wells (e.g., GaAs) and barriers (e.g., AlAs). Using a discrete model and only considering one spatial dimension, we find that the boundary condition at the injecting contact has a great influence on the dynamical behavior for both fixed voltage and transient response. Static or moving field domains are usually inevitable in this system. In order to suppress field domains, we add a side shunting layer parallel to the growth direction of the superlattice. In this case, the model includes both vertical and lateral spatial degrees of freedom. We first study a shunted weakly-coupled superlattice for a wide range of material parameters. The field domains are found to be suppressed for superlattices with small lateral size and good connection between the shunt and the quantum wells of the superlattice. As the lateral size of the superlattice increases, the uniform field configuration loses its stability to either static or dynamic field domains, regardless of shunt properties. A lower quality shunt generally leads to regular and chaotic current oscillations and complex spatio-temporal dynamics in the field profile. Bifurcations separating static and dynamic behaviors are characterized and found to be dependent on the shunt properties. Then we adopt the model to study the shunted strongly-coupled superlattice with the continuum model. Key structural parameters associated with both the shunt layer and SL are identified for which the shunt layer stabilizes a uniform electric field profile. These results support the possibility to realize a SL-based THz oscillator with a carefully designed structure.</p> <p>Another important behavior of the static field domains in the weakly-coupled superlattice is bistability, i.e., two possible states (i.e., electric field configurations) for a single voltage. Noise can drive the system from one of these states (the metastable state) to the other one (the globally stable state). The process of escape from the metastable state can be viewed as a stochastic first-passage process in a high-dimensional system that possesses complex stability eigenvalues and for which a global potential energy function does not exist. This process is simulated using a stochastic differential equation system which incorporates shot noise. The mean switching time &tau; is fitted to an exponential expression <italic>e</italic><super>(Vth-V)<super>&alpha;</super>/D</super>, where V_th denotes the voltage at the end of the current branch. The exponent &alpha; in the fitting curve deviates from 1.5 which is predicted for a generic one dimensional system. We develop an algorithm to determine an effective locally valid potential. Principal component analysis is applied to find the most probable path for switching from the metastable current state.</p> / Dissertation

Thesis (Ph. D.)--University of California, Riverside, 2009. / Includes abstract. Title from first page of PDF file (viewed March 12, 2010). Available via ProQuest Digital Dissertations. Includes bibliographical references (p. 117-136). Also issued in print.

Thesis (Ph. D.)--University of Washington, 2003. / Vita. Includes bibliographical references (leaves 99-114).

Using equilibrium molecular dynamics simulations, an analysis of the key thermophysical properties critical to heat transfer processes is performed. Replication of thermal conductivity and shear viscosity observations found in experimental investigations were performed using a theoretical nanopthesis-fluid system and a novel colloid-fluid interaction potential to investigate the key nanofluid parameters. Analysis of both the heat current (thermal conductivity) and stress (shear viscosity) autocorrelation functions have suggested that the dominant physical mechanisms for thermal and momentum transport arises from enhancements to the longitudinal and transverse acoustic modes energy transfer brought about by the increased mass ratio of the nanopthesis to the fluid. This conclusion was further supported by analysis of the local density fluctuations surrounding increasing nanopthesis diameters where the longitudinal acoustic mode characteristics for density fluxes were seen to be enhanced by the presence of the heavier platinum nanopthesiss. It is then concluded that the key macroscopic characteristic in obtaining the largest thermal energy transfer enhancement is through the mass of the nanopthesis relative to the base fluid. Also, the small local density effects in the nanofluid are greatly affects the viscosity calculations. These conclusions provide the theoretical framework for many of the experimental results obtained.

Not available

This thesis aimed at developing multi-scale models and computational methods for aerother-modynamics applications. The research on multi-scale models has focused on internal energy excitation and dissociation of molecular gases in atmospheric entry flows. The scope was two-fold: to gain insight into the dynamics of internal energy excitation and dissociation in the hydrodynamic regime and to develop reduced models for Computational Fluid Dynamics applications. The reduced models have been constructed by coarsening the resolution of a detailed rovibrational collisional model developed based on ab-initio data for the N2 (1Σ+g)-N (4Su) system provided by the Computational Quantum Chemistry Group at NASA Ames Research Center. Different mechanism reduction techniques have been proposed. Their appli-cation led to the formulation of conventional macroscopic multi-temperature models and vi-brational collisional models, and innovative energy bin models. The accuracy of the reduced models has been assessed by means of a systematic comparison with the predictions of the detailed rovibrational collisional model. Applications considered are inviscid flows behind normal shock waves, within converging-diverging nozzles and around axisymmetric bodies, and viscous flows along the stagnation-line of blunt bodies. The detailed rovibrational colli-sional model and the reduced models have been coupled to two flow solvers developed from scratch in FORTRAN 90 programming language (SHOCKING_F90 and SOLV-ER_FVMCC_F90). The results obtained have shown that the innovative energy bin models are able to reproduce the flow dynamics predicted by the detailed rovibrational collisional model with a noticeable benefit in terms of computing time. The energy bin models are also more accurate than the conventional multi-temperature and vibrational collisional models. The research on computational methods has focused on rarefied flows. The scope was to formu-late a deterministic numerical method for solving the Boltzmann equation in the case of multi-component gases with internal energy by accounting for both elastic and inelastic collisions. The numerical method, based on the weighted convolution structure of the Fourier trans-formed Boltzmann equation, is an extension of an existing spectral-Lagrangian method, valid for a mono-component gas without internal energy. During the development of the method, particular attention has been devoted to ensure the conservation of mass, momentum and en-ergy while evaluating the collision operators. Conservation is enforced through the solution of constrained optimization problems, formulated in a consistent manner with the collisional in-variants. The extended spectral-Lagrangian method has been implemented in a parallel com-putational tool (best; Boltzmann Equation Spectral Solver) written in C programming lan-guage. Applications considered are the time-evolution of an isochoric gaseous system initially set in a non-equilibrium state and the steady flow across a normal shock wave. The accuracy of the proposed numerical method has been assessed by comparing the moments extracted from the velocity distribution function with Direct Simulation Monte Carlo (DSMC) method predictions. In all the cases, an excellent agreement has been found. The computational results obtained for both space homogeneous and space inhomogeneous problems have also shown that the enforcement of conservation is mandatory for obtaining accurate numerical solutions.

In this thesis, a reversible Lotka-Volterra model was proposed to study the nonlinear oscillation of the Belousov-Zhabotinsky(BZ) reaction in a closed isothermal chemical system. The reaction zone can be divided into two zones, oscillation zone and transition zone, where the oscillation time and the transition time and the number of the complete oscillations are estimated. By applying the geometric singular perturbation method, it was proved that there exist an oscillation axis in the oscillation zone, a strongly stable two-dimensional invariant manifold in transition zone, on which there is also a one-dimensional stable invariant manifold, which is the part of the central axis. There is no oscillation in the vicinity of the equilibrium, as indicated by Onsager's reciprocal symmetry relation. Furthermore, the damped oscillation is studied in terms of the action-action-angle variables. In the end, the model reference control technique is employed to control the oscillation amplitude in the BZ reaction.

During atmospheric entry, a spacecraft's aeroshell uses a thermal protection system (TPS) to withstand severe thermal loads. Heating to the vehicle surface arises as convective, catalytic and radiative heat flux due to the high temperature of the shockwave compressed gases surrounding the aeroshell. The problem for the TPS designer is that the heat load estimates are based on phenomenological models which have questionable validity and, thus, large uncertainty. As an example, recent analyses of heat loads for a proposed aerocapture vehicle designed for Titan differ by up to an order of magnitude. This uncertainty stems from the complexity of the blunt body flow field and the associated physical effects: thermochemical nonequilibrium; ablation and vehicle surface catalycity; and radiating flow. The motivation for this thesis is to develop computational tools that give accurate estimates of vehicle heat transfer as an input for design calculations. With that goal in mind, this thesis work has focussed on one aspect of this problem and that is the modelling of thermochemical nonequilibrium. The longer term goal is to produce tools which can be used to compute the high-temperature, radiating flow fields about aeroshell configurations; the modelling work presented here on thermochemical nonequilibrium effects is a foundation for tackling the radiating flow problem. The modelling work was implemented in an existing flow solver which solves the compressible Navier-Stokes equations with a finite volume method. As part of this work, the flow solver was verified by two methods: the Method of Manufactured Solutions to verify the spatial accuracy for purely supersonic flow; and the Method of Exact Solutions --- the flow problem being an oblique detonation wave --- to verify the spatial accuracy for flows with embedded shocks. Validation of the flow solver, without any of the complexity of thermochemical nonequilibrium, was performed by comparing numerical simulation results to experiments which measured shock detachment on spheres fired into noble gases. A model for chemical nonequilibrium based on the Law of Mass Action and using finite-rate kinetics was coupled with the flow solver. The implementation was verified on two test problems. The first treated a closed-vessel reactor of a hydrogen-iodine mixture, and the second computed the chemically relaxing flow behind a normal shock in air. For validation, the implementation was tested by computing ignition delay times in hydrogen-air mixtures and comparing to experimental results. It was found that the selection of a chemical kinetics scheme can complicate validation, that is, a poor choice of reaction scheme leads to poor computational results yet the implementation is correct. As further validation, a series of experiments on the shock detachment distance on spheres fired into air was compared against numerical simulations based on the present work. Two models for species diffusion were also implemented: Fick's first law approximation and the Stefan-Maxwell equations. These models were verified by comparison to an exact solution for binary diffusion of two semi-infinite slabs. The more general problem of thermochemical nonequilibrium was also pursued. A multi-temperature model, one translational/rotational temperature and multiple vibrational temperatures, was developed as appropriate for hypersonic flows. The model uses the Landau-Teller expression to compute the rate of vibrational-translational energy exchange and the Schwartz-Slawsky-Herzfeld expression for vibrational-vibrational energy exchange. The time constants for the rate expressions are estimated by a number of methods such as the use of SSH theory and the Millikan-White correlation. The coupling of vibrational nonequilibrium effects with the fluid dynamics was tested by computing the flow of nitrogen over an infinite cylinder. The simplified problem of a vibrationally relaxing flow behind a shock, without reactions, was compared to other calculations in the literature. This case tested the multi-temperature formulation, with oxygen and nitrogen each being ascribed their own vibrational temperatures. The coupling of chemistry and vibrational nonequilibrium uses the model by Knab, Fruehauf and Messerschmid. The complete model for thermochemical nonequilibrium was verified by calculating the relaxation of oxygen behind a strong shock. The models developed provide a basis for computing radiating flow fields, however the radiating flow problem cannot be attempted based on this work alone. Instead, a more immediate application of the modelling work was the simulation of expansion tube operation. It is desirable to simulate an impulse facility to give the experimenters access to aspects of experiment that are not directly attainable by experiment; especially a complete characterisation of the test flow properties. The modelling work and code development, as part of this thesis, addresses this need of experimenters. Two large-scale simulations are presented as a demonstration of the modelling work: (a) a simulation of an expansion tube in expansion mode; and (b) a simulation of an expansion tube in nonreflected shock tube mode.

During atmospheric entry, a spacecraft's aeroshell uses a thermal protection system (TPS) to withstand severe thermal loads. Heating to the vehicle surface arises as convective, catalytic and radiative heat flux due to the high temperature of the shockwave compressed gases surrounding the aeroshell. The problem for the TPS designer is that the heat load estimates are based on phenomenological models which have questionable validity and, thus, large uncertainty. As an example, recent analyses of heat loads for a proposed aerocapture vehicle designed for Titan differ by up to an order of magnitude. This uncertainty stems from the complexity of the blunt body flow field and the associated physical effects: thermochemical nonequilibrium; ablation and vehicle surface catalycity; and radiating flow. The motivation for this thesis is to develop computational tools that give accurate estimates of vehicle heat transfer as an input for design calculations. With that goal in mind, this thesis work has focussed on one aspect of this problem and that is the modelling of thermochemical nonequilibrium. The longer term goal is to produce tools which can be used to compute the high-temperature, radiating flow fields about aeroshell configurations; the modelling work presented here on thermochemical nonequilibrium effects is a foundation for tackling the radiating flow problem. The modelling work was implemented in an existing flow solver which solves the compressible Navier-Stokes equations with a finite volume method. As part of this work, the flow solver was verified by two methods: the Method of Manufactured Solutions to verify the spatial accuracy for purely supersonic flow; and the Method of Exact Solutions --- the flow problem being an oblique detonation wave --- to verify the spatial accuracy for flows with embedded shocks. Validation of the flow solver, without any of the complexity of thermochemical nonequilibrium, was performed by comparing numerical simulation results to experiments which measured shock detachment on spheres fired into noble gases. A model for chemical nonequilibrium based on the Law of Mass Action and using finite-rate kinetics was coupled with the flow solver. The implementation was verified on two test problems. The first treated a closed-vessel reactor of a hydrogen-iodine mixture, and the second computed the chemically relaxing flow behind a normal shock in air. For validation, the implementation was tested by computing ignition delay times in hydrogen-air mixtures and comparing to experimental results. It was found that the selection of a chemical kinetics scheme can complicate validation, that is, a poor choice of reaction scheme leads to poor computational results yet the implementation is correct. As further validation, a series of experiments on the shock detachment distance on spheres fired into air was compared against numerical simulations based on the present work. Two models for species diffusion were also implemented: Fick's first law approximation and the Stefan-Maxwell equations. These models were verified by comparison to an exact solution for binary diffusion of two semi-infinite slabs. The more general problem of thermochemical nonequilibrium was also pursued. A multi-temperature model, one translational/rotational temperature and multiple vibrational temperatures, was developed as appropriate for hypersonic flows. The model uses the Landau-Teller expression to compute the rate of vibrational-translational energy exchange and the Schwartz-Slawsky-Herzfeld expression for vibrational-vibrational energy exchange. The time constants for the rate expressions are estimated by a number of methods such as the use of SSH theory and the Millikan-White correlation. The coupling of vibrational nonequilibrium effects with the fluid dynamics was tested by computing the flow of nitrogen over an infinite cylinder. The simplified problem of a vibrationally relaxing flow behind a shock, without reactions, was compared to other calculations in the literature. This case tested the multi-temperature formulation, with oxygen and nitrogen each being ascribed their own vibrational temperatures. The coupling of chemistry and vibrational nonequilibrium uses the model by Knab, Fruehauf and Messerschmid. The complete model for thermochemical nonequilibrium was verified by calculating the relaxation of oxygen behind a strong shock. The models developed provide a basis for computing radiating flow fields, however the radiating flow problem cannot be attempted based on this work alone. Instead, a more immediate application of the modelling work was the simulation of expansion tube operation. It is desirable to simulate an impulse facility to give the experimenters access to aspects of experiment that are not directly attainable by experiment; especially a complete characterisation of the test flow properties. The modelling work and code development, as part of this thesis, addresses this need of experimenters. Two large-scale simulations are presented as a demonstration of the modelling work: (a) a simulation of an expansion tube in expansion mode; and (b) a simulation of an expansion tube in nonreflected shock tube mode.