title: Study of the low temperature oxidation of propane.
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.
authors.affiliation: Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy, France.
authors.forename: Maximilien
authors.initials: M
authors.lastname: Cord
authors.forename: Benoit
authors.initials: B
authors.lastname: Husson
authors.forename: Juan Carlos
authors.initials: JC
authors.lastname: Lizardo Huerta
authors.forename: Olivier
authors.initials: O
authors.lastname: Herbinet
authors.forename: Pierre-Alexandre
authors.initials: PA
authors.lastname: Glaude
authors.forename: René
authors.initials: R
authors.lastname: Fournet
authors.forename: Baptiste
authors.initials: B
authors.lastname: Sirjean
authors.forename: Frédérique
authors.initials: F
authors.lastname: Battin-Leclerc
authors.forename: Manuel
authors.initials: M
authors.lastname: Ruiz-Lopez
authors.forename: Zhandong
authors.initials: Z
authors.lastname: Wang
authors.forename: Mingfeng
authors.initials: M
authors.lastname: Xie
authors.forename: Zhanjun
authors.initials: Z
authors.lastname: Cheng
authors.forename: Fei
authors.initials: F
authors.lastname: Qi