Soot Formation in Liquid Hydrocarbon and Amine Fuel Combustion

The phenomena of soot formation and evolution are central to the determination of optical signatures that can be observed for engines plumes. Predictive models for soot formation are therefore needed in the analysis of plumes in the atmosphere. Suchmodels are also critically needed in the reduction of soot particulates in diesel trucks and buses and other combustion industries. Although much research has been directed towards soot modeling, no currently available commercial simulation tool existswith physically based models of soot production and dispersion. Reaction Design proposes to build on research described in the literature to develop a commercially supported modular software framework for tracking soot formation and particle sizedistributions in chemically reacting flow simulations. Reaction Design's approach to modeling the soot-formation kinetics using heterogeneous reaction-rate formulations for gas-surface interactions allows a more rigorous treatment of the surface chemistrythan previously reported. The software modules and soot-formation kinetic descriptions will first be tested in idealized-flow simulation tools and, in subsequent phases, incorporated into computational fluid dynamics software through our existingpartnership with a commercial CFD company. This partnership, along with the breadth of experience represented by the investigators in detailed chemistry modeling, software development, and customer support, provide the ideal team for delivering theend-to-end tool that was solicited. This Phase I project will provide the groundwork for developing an end-to-end tool for predicting optical properties of a combustion engine plume based on the fuel and conditions of the engine operation. In addition touse in defense applications, the tool would be directly applicable to understanding and reducing particulate emissions in truck and bus diesel engines, which must meet stringent requirements by 2007. Similar particulate issues exist for radiant heatprocesses used in the glass industry, metal forming, and waste incineration. Finally these same methods of particle formation and tracking can be applied to the industrial production from gas-phase precursors of nano-particles and ultra-fine powders.