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Kinetic Mechanism Reduction Based on an Integer Programming Approach

Summary: Kinetic Mechanism Reduction Based on an
Integer Programming Approach
Ioannis P. Androulakis
Corporate Research Science Laboratories, Exxon Research and Engineering Co., Annandale, NJ 08801
An approach toward kinetic mechanism reduction, both in terms of reactions and
species, is discussed. The dri展ng force of the approach is to deri容 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
家riables denoting the existencernonexistence of reactions or species. A Branch & Bound
framework is implemented for the solution of the resulting mathematical programming
problem. Se容ral examples, utilizing a 家riety of kinetic networks, are presented and the
results are analyzed.
Detailed modeling of chemically reacting systems is an im-
portant factor in the analysis of chemical reactors. Byproduct
distribution, pollutant formation, and process operationropti-
mization are greatly influenced by the details of the chem-
istry. Accurate models that correctly predict the chemical
pathways are often extremely complex and involve a large
number of reacting species and reaction steps. Keeping track


Source: Androulakis, Ioannis (Yannis) - Biomedical Engineering Department & Department of Chemical and Biochemical Engineering, Rutgers University


Collections: Engineering; Biology and Medicine