کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6679276 1427921 2015 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Kinetics of the high-temperature combustion reactions of dibutylether using composite computational methods
ترجمه فارسی عنوان
سینتیک واکنشهای احتراق با دمای بالا با استفاده از روش های محاسباتی کامپوزیتی
کلمات کلیدی
دیابوتیل اتر، احتراق سینتیک محاسباتی، تئوری دولت گذار
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی
This paper investigates the high-temperature combustion kinetics of n-dibutyl ether (n-DBE), including unimolecular decomposition, H-abstraction by H, H-migration, and CC/CO β-scission reactions of the DBE radicals. The energetics of H-abstraction by OH radicals is also studied. All rates are determined computationally using the CBS-QB3 and G4 composite methods in conjunction with conventional transition state theory. The B3LYP/6-311++G(2df,2pd) method is used to optimize the geometries and calculate the frequencies of all reactive species and transition states for use in ChemRate. Some of the rates calculated in this study vary markedly from those obtained for similar reactions of alcohols or alkanes, particularly those pertaining to unimolecular decomposition and β-scission at the α-β CC bond. These variations show that analogies to alkanes and alcohols are, in some cases, inappropriate means of estimating the reaction rates of ethers. This emphasizes the need to establish valid rates through computation or experimentation. Such studies are especially important given that ethers exhibit promising biofuel and fuel additive characteristics.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Proceedings of the Combustion Institute - Volume 35, Issue 1, 2015, Pages 385-392
نویسندگان
, , ,