Chain branching and termination paths in oxidation of n-alkanes: Comprehensive Complete Basis Set-QB3 study on the association of n-pentyl radical with O2, isomerization and addition of second oxygen molecule

Document Type

Conference Proceeding

Publication Date

1-1-2007

Abstract

Association of alkyl radicals with oxygen molecule generates chemically activated peroxy intermediates, which can isomerize and react to form variety of products before stabilization. One low energy isomerization path forms a hydroperoxide alkyl radical. The hydroperoxide-alkyl radical isomers can undergo a chemical activation reaction-associate with second 3O2 opening new diverse pathways to chain branching and termination events. N-pentyl radicals are used as surrogates for higher MW n-alkanes as common linear fuel components in these double peroxide reactions. A comprehensive potential energy diagram for analysis of the secondary hydroperoxide alkyl radicals association with O2 using the multilevel CBS-QB3 composite method is presented and reactions important to chain branching and termination are discussed.

Identifier

84946594683 (Scopus)

ISBN

[9781604239454]

Publication Title

Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 Chemical and Physical Processes in Combustion

First Page

99

Last Page

104

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