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

(2018) COMBUSTION AND FLAME . 191. p.252-269
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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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Chicago
Fenard, Yann, Adrià Gil, Guillaume Vanhove, Hans-Heinrich Carstensen, Kevin Van Geem, Phillip Westmoreland, Olivier Herbinet, and Frédérique Battin-Leclerc. 2018. “A Model of Tetrahydrofuran Low-temperature Oxidation Based on Theoretically Calculated Rate Constants.” Combustion and Flame  191: 252–269.
APA
Fenard, Y., Gil, A., Vanhove, G., Carstensen, H.-H., Van Geem, K., Westmoreland, P., Herbinet, O., et al. (2018). A model of tetrahydrofuran low-temperature oxidation based on theoretically calculated rate constants. COMBUSTION AND FLAME  , 191, 252–269.
Vancouver
1.
Fenard Y, Gil A, Vanhove G, Carstensen H-H, Van Geem K, Westmoreland P, et al. A model of tetrahydrofuran low-temperature oxidation based on theoretically calculated rate constants. COMBUSTION AND FLAME  . 2018;191:252–69.
MLA
Fenard, Yann, Adrià Gil, Guillaume Vanhove, et al. “A Model of Tetrahydrofuran Low-temperature Oxidation Based on Theoretically Calculated Rate Constants.” COMBUSTION AND FLAME  191 (2018): 252–269. Print.
@article{8551865,
  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.},
  author       = {Fenard, Yann and Gil, Adri{\`a} and Vanhove, Guillaume and Carstensen, Hans-Heinrich and Van Geem, Kevin and Westmoreland, Phillip and Herbinet, Olivier and Battin-Leclerc, Fr{\'e}d{\'e}rique},
  issn         = {0010-2180 },
  journal      = {COMBUSTION AND FLAME                                                        },
  language     = {eng},
  pages        = {252--269},
  title        = {A model of tetrahydrofuran low-temperature oxidation based on theoretically calculated rate constants},
  url          = {http://dx.doi.org/10.1016/j.combustflame.2018.01.006},
  volume       = {191},
  year         = {2018},
}

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