| Abstract
| - The combustion, oxidation, and pyrolysis chemistry of even simple light hydrocarbons can beextremely complex, involving hundreds or thousands of kinetically significant species. Evenrelatively minor species can play an important role in the formation of undesirable emissionsand byproducts, and their properties and reactions need to be modeled in some detail in orderto make accurate predictions. In many technologically important applications, the reactionchemistry is closely coupled with the mixing and heat flow, dramatically increasing thecomputational difficulty. The most reasonable way to deal with this complexity is to use acomputer not only to solve the simulation numerically, but also to construct the model in thefirst place. We are developing the methods needed to make this sort of computer-aided kineticmodeling feasible for real systems. The computer is used to calculate most of the molecularproperties and rate parameters in the model by a variety of quantum- and group-additivity-based techniques. We summarize our new computer methods for modeling the pressuredependence (falloff and chemical activation) of gas-phase reactions. Our approach to determiningthe optimal reduced kinetic models for various reaction conditions is discussed. Adaptive-chemistry methods that allow one to solve detailed macroscopic reacting flow simulationsinvolving hundreds of species are outlined.
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