Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
6593753 | Combustion and Flame | 2018 | 18 Pages |
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 600â¯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.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Yann Fenard, Adrià Gil, Guillaume Vanhove, Hans-Heinrich Carstensen, Kevin M. Van Geem, Phillip R. Westmoreland, Olivier Herbinet, Frédérique Battin-Leclerc,