Study of the low temperature oxidation of propane

Maximilien Cord, Benoit Husson, Juan Carlos Lizardo Huerta, Olivier Herbinet*, Pierre Alexandre Glaude, René Fournet, Baptiste Sirjean, Frédérique Battin-Leclerc, Manuel Ruiz-Lopez, Zhandong Wang, Mingfeng Xie, Zhanjun Cheng, Fei Qi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

45 Scopus citations

Abstract

The low-temperature oxidation of propane was investigated using a jet-stirred reactor at atmospheric pressure and two methods of analysis: gas chromatography and synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS) with direct sampling through a molecular jet. The second method allowed the identification of products, such as molecules with hydroperoxy functions, which are not stable enough to be detected by gas chromatography. Mole fractions of the reactants and reaction products were measured as a function of the temperature (530-730 K), with a particular attention to reaction products involved in the low temperature oxidation, such as cyclic ethers, aldehydes, alcohols, ketones, and hydroperoxides. A new model has been obtained from an automatically generated one, which was used as a starting point, with a large number of re-estimated thermochemical and kinetic data. The kinetic data of the most sensitive reactions, i.e., isomerizations of alkylperoxy radicals and the subsequent decompositions, have been calculated at the CBS-QB3 level of theory. The model allows a satisfactory prediction of the experimental data. A flow rate analysis has allowed highlighting the important reaction channels.

Original languageEnglish (US)
Pages (from-to)12214-12228
Number of pages15
JournalJournal of Physical Chemistry A
Volume116
Issue number50
DOIs
StatePublished - Dec 20 2012

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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