Model Reduction for Chemical Kinetics: An Optimization Approach

摘要

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 radicals, which are very reactive species and can be important intermediaries in the reaction scheme. A large number of elementary reactions can occur among th especies; 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 feaatures of the full system. An optimization-based method for reduction of species and reactions in chemical kinetics model is described. Numerical results for several reaction mehanisms illustrate the potential of this approach.