| Abstract
| - A general-purpose rate-based algorithm for the construction ofchemical kinetic models for systems withhundreds or thousands of reacting species is presented. Thealgorithm comprehensively works out the detailsof the chemistry implied by given reaction rate estimation rules,identifies the species and reactions that arenumerically significant, and solves the resulting system ofdifferential equations to compute the concentrationsof the significant species as a function of time. A key innovationis a definition and numerical test for the“completeness” of the kinetic scheme. This approach obviatesthe need to arbitrarily neglect certain speciesand reactions in order to keep reaction schemes small enough to bemanageable and allows chemical kineticmodelers to focus on the chemistry rather than on the computationaldetails. Examples of hydrocarbon pyrolysisand combustion applications are presented, where the computer evaluatesthe importance of nearly 100 000reactions in the process of identifying the few hundred species thatare kinetically significant. The newalgorithm, given reliable rate estimation rules, provides a frameworkfor systematically constructing kineticschemes including all of the numerically significant species, even forsystems involving so many reactionsthat they could not be handled manually.
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