Journal
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
Volume 45, Issue 2, Pages 125-139Publisher
WILEY
DOI: 10.1002/kin.20749
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Funding
- National Science Foundation [CNS-0931748]
- Office of Naval Research [N00014-08-1-0539]
- Direct For Computer & Info Scie & Enginr
- Division Of Computer and Network Systems [0931748] Funding Source: National Science Foundation
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Detailed chemical kinetic modeling of gas-phase reactions can result in automatically generated mechanisms that contain thousands of reactions. In this paper, we describe the development of a rule-based expert system tool that organizes these reactions into classes such as hydrogen abstraction and beta scission. We have developed 29 simple classification rules, 20 complex (well-skipping) classification rules, and four second-stage classification rules. This greatly simplifies the task of the chemical kineticist who wishes to verify, analyze, and gain insights into the reactions comprising the mechanism. This system, which is based on the automated identification of the bonds that break and form in a chemical reaction (the reaction mapping problem), is used to classify reactions in three different mechanisms. (C) 2012 Wiley Periodicals, Inc. Int J Chem Kinet 45: 125-139, 2013
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