@inproceedings{f0d2d5f8e2804582ac578f94ef0c5534,
title = "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",
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.",
author = "Rubik Asatryan and Bozzelli, \{Joseph W.\}",
year = "2007",
language = "English",
series = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 {"}Chemical and Physical Processes in Combustion{"}",
publisher = "Combustion Institute",
pages = "99--104",
booktitle = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 {"}Chemical and Physical Processes in Combustion{"}",
note = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion ; Conference date: 21-10-2007 Through 24-10-2007",
}