Low temperature oxidation of benzene and toluene in mixture with n-decane

Olivier Herbinet (1) , Benoit Husson (1) , Maude Ferrari (1) , Pierre-Alexandre Glaude (1) , Frédérique Battin-Leclerc (1)

1 KinCom

The oxidation of two blends, benzene/n-decane and toluene/n-decane, was studied in a jet-stirred reactor with gas chromatography analysis (temperatures from 500 to 1100 K, atmospheric pressure, stoichiometric mixtures). The studied hydrocarbon mixtures contained 75% of aromatics in order to highlight the chemistry of the low-temperature oxidation of these two aromatic compounds which have a very low reactivity compared to large alkanes. The difference of behavior between the two aromatic reactants is highly pronounced concerning the formation of derived aromatic products below 800 K. In the case of benzene, only phenol could be quantified. In the case of toluene, significant amounts of benzaldehyde, benzene, and cresols were also formed, as well as several heavy aromatic products such as bibenzyl, phenylbenzylether, methylphenylbenzylether, and ethylphenylphenol. A comparison with results obtained with neat n-decane showed that the reactivity of the alkane is inhibited by the presence of benzene and, to a larger extent, toluene. An improved model for the oxidation of toluene was developed based on recent theoretical studies of the elementary steps involved in the low-temperature chemistry of this molecule. Simulations using this model were successfully compared with the obtained experimental results.

Mots clés: Benzene; Toluene; Decane; Low-temperature oxidation; Jet-stirred reactor

Domaines: Chimie théorique et/ou physique

Olivier Herbinet, Benoit Husson, Maude Ferrari, Pierre-Alexandre Glaude, Frédérique Battin-Leclerc. Low temperature oxidation of benzene and toluene in mixture with n-decane. Proceedings of the Combustion Institute, 2013, 34, pp.297-305. ⟨10.1016/j.proci.2012.06.005⟩. ⟨hal-00771751v2⟩