Firefighters often arrive at structures in which the state of fire progression can be described as ventilation-controlled or under-ventilated. This means that inside the enclosure the pyrolyzed fuel has consumed most, if not all of the available oxygen, resulting in incomplete combustion. Under-ventilated (fuel rich) combustion is particularly dangerous to occupants because of the high yield of toxins such as carbon monoxide and to firefighters because once firefighters enter the structure and introduce oxidizer, the environment can rapidly change into a very dangerous, fast burning condition. The fuel load in many compartment fires would support a several megawatt fire if the fire were not ventilation controlled. In the process of making entrance to the fire compartment, firefighters will likely provide additional ventilation paths for the fire and may initiate firefighting tactics like positive pressure ventilation to push the hot flammable combustion products out of the attack pathway. Forced ventilation creates a strongly mixed flow within the fire compartment. Ventilation creates a complex fluid mechanics and combustion environment that is generally not analyzed on the scale of compartment fires. To better understand the complex coupling of these phenomena, compartment scale non-reacting and reacting experiments were conducted. The experiments, which were conducted at The University of Texas at Austin’s fire research facility, were designed to gain insight into the effects of ventilation on compartment thermal characteristics. Computational models (low and high order) were used to augment the non-reacting and reacting experimental results. Though computationally expensive, computational fluid dynamics models provided significant detail into the coupling of buoyantly driven fire products with externally applied wind or fan flow. A partially stirred reactor model was used to describe strongly driven fire compartment combustion processes because previously there was not an appropriate low dimensional computational tool applicable to this type of problem. This dissertation will focus on the experimental and computational characterization of strong vent flows on single room enclosure fires. / text

Amorphous calcium carbonate (ACC) precipitation is modeled using particle nucleation, growth, and aggregation. The particles are tracked in terms of their radial size and particle density using direct quadrature method of moments (DQMOM). Four separate nucleation models are implemented and are compared to experimental data. In discord with a recent study, it is shown that classical nucleation, coupled with equilibrium chemistry, is in good agreement with experimental data. Novel nucleation mechanisms are presented which fit the experimental data with slightly greater accuracy. Using equilibrium chemistry it is shown that the equilibrium value of ACC is pKeq = 7.74 at 24C, which is a factor of two smaller than the originally published equilibrium constant. Additionally, legacy equilibrium chemistry expressions are shown to accurately capture the fraction of calcium carbonate ions formed into ACC nano-clusters. The density, solubility, and water content of ACC are discussed in a brief review, finding that a wide variety of properties are reported in the literature. Based on literature findings, it is proposed that the broad variety of reported properties may be due to ACC having several unique thermodynamic states. Compelling evidence is presented exposing errors made by experimentalists studying the calcium carbonate system. The errors correct for mistakes of experimental kinetic data of the chemical-potential cascade of calcium carbonate due to the formation of meta-stable phases. Correlations are presented which correct for these mistakes. A time-scale analysis shows the overlapping of kinetic scales and mixing scales within the calcium carbonate system. The kinetic scales are based on classical nucleation theory, coupled with diffusion limited growth. The mixing scales were computed using one-dimensional turbulence (ODT).

Ce travail consiste en une étude des phénomènes de coalescence dans un nuage de gouttes, par la simulation numérique directe d'un écoulement turbulent gazeux, couplée avec une approche de suivi Lagrangien pour la phase dispersée. La première étape consiste à développer et valider une méthode de détection des collisions pour une phase polydispersée. Elle est ensuite implémentée dans un code couplé de simulation directe et de suivi Lagrangien existant. Des simulations sont menées pour une turbulence homogène isotrope de la phase continue et pour des phases dispersées en équilibre avec le fluide. L'influence de l'inertie des gouttes et de la turbulence sur le taux de coalescence des gouttes est discutée dans un régime de coalescence permanente. Un aperçu est donné de la prise en compte d'autres régimes de collision et de coalescence entre gouttes. Ces simulations sont la base de développement et de validation des approches utilisées dans les calculs à l'échelle industrielle. En particulier, les résultats des simulations sont comparés avec les prédictions d'une approche Lagrangienne de type Monte-Carlo et de l'approche Eulerienne 'Direct Quadrature Method of Moments' (DQMOM). Différents types de fermeture des termes de coalescence sont validés. Les uns sont basés sur l'hypothèse de chaos-moléculaire, les autres sont capables de prendre en compte des corrélations de vitesses des gouttes avant la collision. Il est montré que cette derniere approche prédit beaucoup mieux le taux de coalescence par comparaison avec les résultats des simulations déterministes. / Coalescence in a droplet cloud is studied in this work by means of direct numerical simulation of the turbulent gas flow, which is coupled with a Lagrangian tracking of the disperse phase. In a first step, a collision detection algorithm is developed and validated, which can account for a polydisperse phase. This algorithm is then implemented into an existing code for direct numerical simulations coupled with a Lagrangian tracking scheme. Second, simulations are performed for the configuration of homogeneous isotropic turbulence of the fluid phase and a disperse phase in local equilibrium with the fluid. The influence of both droplet inertia and turbulence intensity on the coalescence rate of droplets is discussed in a pure permanent coalescence regime. First results are given, if other droplet collision outcomes than permanent coalescence (i.e. stretching and reflexive separation) are considered. These results show a strong dependence on the droplet inertia via the relative velocity of the colliding droplets at the moment of collision. The performed simulations serve also as reference data base for the development and validation of statistical modeling approaches, which can be used for simulations of industrial problems. In particular, the simulation results are compared to predictions from a Lagrangian Monte-Carlo type approach and the Eulerian 'Direct Quadrature Method of Moments' (DQMOM) approach. Different closures are validated for the coalescence terms in these approaches, which are based either on the assumption of molecular-chaos, or based on a formulation, which allows to account for the correlation of droplet velocities before collision by the fluid turbulence. It is shown that the latter predicts much better the coalescence rates in comparison with results obtained by the performed deterministic simulations.

The main objective of this dissertation is to develop large-eddy simulation (LES) based computational tools for supersonic inlet and combustor design. In the recent past, LES methodology has emerged as a viable tool for modeling turbulent combustion. LES computes the large scale mixing process accurately, thereby providing a better starting point for small-scale models that describe the combustion process. In fact, combustion models developed in the context of Reynolds-averaged Navier Stokes (RANS) equations exhibit better predictive capability when used in the LES framework. The development of a predictive computational tool based on LES will provide a significant boost to the design of scramjet engines. Although LES has been used widely in the simulation of subsonic turbulent flows, its application to high-speed flows has been hampered by a variety of modeling and numerical issues. In this work, we develop a comprehensive LES methodology for supersonic flows, focusing on the simulation of scramjet engine components. This work is divided into three sections. First, a robust compressible flow solver for a generalized high-speed flow configuration is developed. By using carefully designed numerical schemes, dissipative errors associated with discretization methods for high-speed flows are minimized. Multiblock and immersed boundary method are used to handle scramjet-specific geometries. Second, a new combustion model for compressible reactive flows is developed. Subsonic combustion models are not directly applicable in high-speed flows due to the coupling between the energy and velocity fields. Here, a probability density function (PDF) approach is developed for high-speed combustion. This method requires solution to a high dimensional PDF transport equation, which is achieved through a novel direct quadrature method of moments (DQMOM). The combustion model is validated using experiments on supersonic reacting flows. Finally, the LES methodology is used to study the inlet-isolator component of a dual-mode scramjet. The isolator is a critical component that maintains the compression shock structures required for stable combustor operation in ramjet mode. We simulate unsteady dynamics inside an experimental isolator, including the propagation of an unstart event that leads to loss of compression. Using a suite of simulations, the sensitivity of the results to LES models and numerical implementation is studied. / text