Methyl radical substitution and shift reactions with aliphatic and aromatic hydrocarbons

Document Type

Conference Proceeding

Publication Date

1-1-2004

Abstract

Methyl radical, CH3, is an active species well known in combustion research, which also plays a role in CVD and CVI processes. A study was carried out to search for new paths to build up aliphatic and aromatic hydrocarbons (molecular weight growth). Two substitution reactions were found on aromatic and aliphatic systems. One reaction occurs via a relatively low energy barrier of only 12-15 kcal/mole and a second at a moderate energy barrier of only 50 kcal/mole, compared to bond cleavage reactions that form active species and require energies of about 100 kcal/mole. Shift reactions of methyl radicals that might be important for the weight growth process of PAH and soot formation with small molecules like CH3 were analyzed. The transition states for these shift reactions along unsaturated hydrocarbons as well as larger ring systems were characterized. Kinetic parameters for bimolecular and unimolecular reactions of stabilized adducts were determined. The overall QRRK analysis provided rate constants that are function of both temperature and pressure in these complex reaction systems. Detailed reaction mechanisms were then used for interpreting and possible importance of these reactions in soot formation mechanisms. This is an abstract of a paper presented at the 30th International Symposium on Combustion (Chicago, IL 7/25-30/2004).

Identifier

10644274516 (Scopus)

Publication Title

International Symposium on Combustion Abstracts of Works in Progress Posters

First Page

23

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