Detailed Mechanism Generation. 2. Aldehydes, Ketones, and Olefins

• Published in: Journal of Chemical Information and Computer Sciences Vol. 44; no. 4; pp. 1348 - 1357
• Main Author: Blurock, Edward S
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 01.07.2004
• Subjects: Atom and Molecular Physics and Optics; Atom- och molekylfysik och optik; Fysik; Natural Sciences; Naturvetenskap; Physical Sciences
• ISSN: 0095-2338; 1549-960X; 1520-5142
• DOI: 10.1021/ci034153s

Generalized reaction classes for the consumption and decomposition of aldehydes, ketones, and olefins are described. These classes are important for generating not only reactions for the consumption of the branching agents of low-temperature hydrocarbon combustion but also reactions of the oxidation of alkenes and the decomposition of cyclic ethers. These reaction classes have been extrapolated from specific reactions of existing validated mechanisms. The reaction patterns making up the class were derived by identifying the reactive center of the specific reactions and the important surrounding functional groups. The rates used currently are definitely “first guesses” based on these specific reactions. The reaction classes in this paper supplement the reaction classes derived from accepted reaction types in the previous paper in this series. The purpose of this paper is to outline a complete (with very few exceptions) set of reaction classes which describe the C 5 and C 6 products of the low-temperature and cyclic ether path in the heptane and isooctane mechanisms.