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Kinetic mechanism reduction based on an integer programming approach
Author(s) -
Androulakis Ioannis P.
Publication year - 2000
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690460214
Subject(s) - reduction (mathematics) , kinetic energy , integer programming , mechanism (biology) , integer (computer science) , mathematical optimization , variety (cybernetics) , binary number , computer science , mathematics , physics , classical mechanics , artificial intelligence , geometry , arithmetic , quantum mechanics , programming language
An approach toward kinetic mechanism reduction, both in terms of reactions and species, is discussed. The driving force of the approach is to derive reduced kinetic models while maintaining the structural integrity of the detailed mechanisms. The mechanism reduction problem is defined as an integer optimization problem with binary variables denoting the existence/nonexistence of reactions or species. A Branch & Bound framework is implemented for the solution of the resulting mathematical programming problem. Several examples, utilizing a variety of kinetic networks, are presented and the results are analyzed.