title: Modeling of the oxidation of methyl esters-Validation for methyl hexanoate, methyl heptanoate, and methyl decanoate in a jet-stirred reactor.
abstract: The modeling of the oxidation of methyl esters was investigated and the specific chemistry, which is due to the presence of the ester group in this class of molecules, is described. New reactions and rate parameters were defined and included in the software EXGAS for the automatic generation of kinetic mechanisms. Models generated with EXGAS were successfully validated against data from the literature (oxidation of methyl hexanoate and methyl heptanoate in a jet-stirred reactor) and a new set of experimental results for methyl decanoate. The oxidation of this last species was investigated in a jet-stirred reactor at temperatures from 500 to 1100 K, including the negative temperature coefficient region, under stoichiometric conditions, at a pressure of 1.06 bar and for a residence time of 1.5 s: more than 30 reaction products, including olefins, unsaturated esters, and cyclic ethers, were quantified and successfully simulated. Flow rate analysis showed that reactions pathways for the oxidation of methyl esters in the low-temperature range are similar to that of alkanes.
authors.affiliation: Laboratoire Réactions et Génie des Procédés, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France.
authors.forename: Pierre Alexandre
authors.initials: PA
authors.lastname: Glaude
authors.forename: Olivier
authors.initials: O
authors.lastname: Herbinet
authors.forename: Sarah
authors.initials: S
authors.lastname: Bax
authors.forename: Joffrey
authors.initials: J
authors.lastname: Biet
authors.forename: Valérie
authors.initials: V
authors.lastname: Warth
authors.forename: Frédérique
authors.initials: F
authors.lastname: Battin-Leclerc
keywords: Detailed kinetic model; Methyl decanoate; Methyl esters; Methyl heptanoate; Methyl hexanoate; Oxidation