Model reduction for chemical kinetics: An optimization approach

The kinetics of a detailed chemically reacting system can potentially be ve ry complex. Although the chemist may be interested in only a few species, t he reaction model almost always involves a much larger number of species. S ome of those species are radicals, which are very reactive species adn can be important intermediaries in the reaction scheme. A large number of eleme ntary reactions can occur among the species; some of these reactions are fa st and some are slow. The aim of simplified kinetics modeling is to derive the simplest reaction system which retains the essential features of the fu ll system. An optimization-based method for reduction of the number of spec ies and reactions in chemical kinetics models is described. Numerical resul ts for several reaction mechanisms illustrate the potential of this approac h.