Kinetic mechanism reduction based on an integer programming approach

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.