Model Reduction for Chemical Kinetics An Optimization Approach

In this preliminary report we describe an optimization-based approach for reduction of the number of reactions in chemical kinetics models. Numerical results for several reaction mechanisms are given, and future plans are outlined. 1 Introduction The kinetics of a detailed chemically reacting system can potentially be very complex. Although the chemist may be interested in only a few species, the reaction model almost always involves a much larger number of species. Some of those species are referred to as radicals. These are very reactive species (usually of low concentration) which can be important intermediaries in the reaction scheme. A large number of elementary reactions can occur among the species; some of these reactions are fast and some are slow. The aim of simplified kinetics modeling is to derive the simplest reaction system which retains the essential features of the full system. The conventional technique [26, 20, 21] is to systematically apply the so-called steady-state..