کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6593753 | 1423546 | 2018 | 18 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A model of tetrahydrofuran low-temperature oxidation based on theoretically calculated rate constants
ترجمه فارسی عنوان
یک مدل تثبیت کننده دمای اکسیداسیون تتراهیدروفوران بر پایه ثابت های ثابت محاسبه شده است
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Combustion and Flame - Volume 191, May 2018, Pages 252-269
Journal: Combustion and Flame - Volume 191, May 2018, Pages 252-269
نویسندگان
Yann Fenard, Adrià Gil, Guillaume Vanhove, Hans-Heinrich Carstensen, Kevin M. Van Geem, Phillip R. Westmoreland, Olivier Herbinet, Frédérique Battin-Leclerc,