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Model reduction for chemical kinetics: An optimization approach
Author(s) -
Petzold Linda,
Zhu Wenjie
Publication year - 1999
Publication title -
aiche journal
Language(s) - English
Resource type - Book series
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
ISBN - 0-599-17153-7
DOI - 10.1002/aic.690450418
Subject(s) - kinetics , chemical kinetics , reduction (mathematics) , elementary reaction , chemistry , chemical reaction , biological system , thermodynamics , biochemical engineering , mathematics , physics , organic chemistry , engineering , biology , classical mechanics , geometry
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 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. An optimization‐based method for reduction of the number of species and reactions in chemical kinetics models is described. Numerical results for several reaction mechanisms illustrate the potential of this approach.