Literature DB >> 15272843

Detailed mechanism generation. 2. Aldehydes, ketones, and olefins.

Edward S Blurock1.   

Abstract

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.

Entities:  

Year:  2004        PMID: 15272843     DOI: 10.1021/ci034153s

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN: 0095-2338


  1 in total

1.  Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models.

Authors:  Frédérique Battin-Leclerc; Edward Blurock; Roda Bounaceur; René Fournet; Pierre-Alexandre Glaude; Olivier Herbinet; Baptiste Sirjean; V Warth
Journal:  Chem Soc Rev       Date:  2011-05-19       Impact factor: 54.564

  1 in total

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