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A model of tetrahydrofuran low-temperature oxidation based on theoretically calculated rate constants

Abstract : The first detailed kinetic model of the low-temperature oxidation of tetrahydrofuran has been developed. Thermochemical and kinetic data related to the most important elementary reactions have been derived from ab initio calculations at the CBS-QB3 level of theory. A comparison of the rate constants at 600 K, obtained from these calculations with values estimated using recently published rate rules for alkanes, sometimes show differences of several orders of magnitude for alkylperoxy radical isomerizations, HO2-eliminations, and oxirane formations. The new model satisfactorily reproduces previously published ignition delay times obtained in a rapid-compression machine and in a shock tube, as well as numerous product mole fractions measured in a jet-stirred reactor at low to intermediate temperatures and in a low-pressure laminar premixed flame. To highlight the most significant reaction pathways, flow-rate and sensitivity analyses have been performed with this new model.
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https://hal.archives-ouvertes.fr/hal-01700660
Contributeur : Olivier Herbinet <>
Soumis le : mardi 20 février 2018 - 12:51:40
Dernière modification le : mercredi 2 décembre 2020 - 14:34:13
Archivage à long terme le : : jeudi 3 mai 2018 - 05:27:55

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Yann Fenard, Adrià Gil, Guillaume Vanhove, Hans-Heinrich Carstensen, Kevin van Geem, et al.. A model of tetrahydrofuran low-temperature oxidation based on theoretically calculated rate constants. Combustion and Flame, Elsevier, 2018, 191, pp.252-269. ⟨10.1016/j.combustflame.2018.01.006⟩. ⟨hal-01700660⟩

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