کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6593817 1423547 2018 14 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio kinetics on low temperature oxidation of iso-pentane: The first oxygen addition
ترجمه فارسی عنوان
سینتیک اولیه در اکسیداسیون ایزو پنتان با درجه حرارت پایین: اولین افزودنی اکسیژن
کلمات کلیدی
ایزو پنتان، اکسیداسیون دمای پایین، اولین اکسیژن اضافه سینتیک واکنش
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی
The chemistry of R + O2 reaction in the low temperature oxidation of iso-pentane has been investigated by using quantum chemical calculations coupled with RRKM/master-equation simulations. All the four independent C5H11 radicals of the iso-pentane molecule were included in the investigation, i.e., 2-methylbutyl, 3-methylbutyl, 1,2-dimethylpropyl and 1,1-dimethylpropyl. The major reaction channels were explored in great detail, and the rate constants of key reactions were provided at high pressure limit and the falloff region. The QOOH radicals generated in R + O2 reactions, which are of particular importance to subsequent chain-branching, are explicitly identified. For these QOOH radicals, the buildup of concentration is typically attributed to the combined effect of the rapid equilibration with preceding alkylperoxy radical and the absence of fast dissociation channels. In addition, these QOOH radicals are all formed from isomerization of RO2 via six-member ring transition states, demonstrating the great significance of 1,5 H-transfers in the low temperature oxidation of alkanes. This work provides useful data for kinetic modeling of low temperature combustion for surrogate fuels and can be used as a starting point for the study about the reaction kinetics of the second oxygen addition in higher alkanes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Combustion and Flame - Volume 190, April 2018, Pages 119-132
نویسندگان
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