The combustion, oxidation, and pyrolysis chemistry of even simple light hydrocarbons can be
extremely complex, involving hundreds or thousands of kinetically significant species. Even
relatively minor species can play an important role in the formation of undesirable emissions
and byproducts, and their properties and reactions need to be modeled in some detail in order
to make accurate predictions. In many technologically important applications, the reaction
chemistry is closely coupled with the mixing and heat flow, dramatically increasing the
computational difficulty. The most reasonable way to deal with this complexity is to use a
computer not only to solve the simulation numerically, but also to construct the model in the
first place. We are developing the methods needed to make this sort of computer-aided kinetic
modeling feasible for real systems. The computer is used to calculate most of the molecular
properties 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 pressure
dependence (falloff and chemical activation) of gas-phase reactions. Our approach to determining
the optimal reduced kinetic models for various reaction conditions is discussed. Adaptive-chemistry methods that allow one to solve detailed macroscopic reacting flow simulations
involving hundreds of species are outlined.