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المؤلفAbdel-Rahman M.A.
المؤلفEl-Gogary T.M.
المؤلفAl-Hashimi N.
المؤلفShibl M.F.
المؤلفYoshizawa K.
المؤلفEl-Nahas A.M.
تاريخ الإتاحة2020-04-01T06:59:41Z
تاريخ النشر2019
اسم المنشورScientific Reports
المصدرScopus
الرقم المعياري الدولي للكتاب20452322
معرّف المصادر الموحدhttp://dx.doi.org/10.1038/s41598-019-51544-8
معرّف المصادر الموحدhttp://hdl.handle.net/10576/13667
الملخصIn this work, a theoretical investigation of thermochemistry and kinetics of the oxidation of bifunctional 2-Methoxyethanol (2ME) biofuel using methyl radical was introduced. Potential-energy surface for various channels for the oxidation of 2ME was studied at density function theory (M06-2X) and ab initio CBS-QB3 levels of theory. H-atom abstraction reactions, which are essential processes occurring in the initial stages of the combustion or oxidation of organic compounds, from different sites of 2ME were examined. A similar study was conducted for the isoelectronic n-butanol to highlight the consequences of replacing the ϒ CH2 group by an oxygen atom on the thermodynamic and kinetic parameters of the oxidation processes. Rate coefficients were calculated from the transition state theory. Our calculations show that energy barriers for n-butanol oxidation increase in the order of α ‹ O ‹ ϒ ‹ β ‹ ξ, which are consistent with previous data. However, for 2ME the energy barriers increase in the order α ‹ β ‹ ξ ‹ O. At elevated temperatures, a slightly high total abstraction rate is observed for the bifunctional 2ME (4 abstraction positions) over n-butanol (5 abstraction positions). © 2019, The Author(s).
اللغةen
الناشرNature Publishing Group
الموضوعButenes
Shock tubes
Combustion chemistry
العنوانComputational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-Atom Abstraction by Methyl Radical
النوعArticle
رقم العدد1
رقم المجلد9
dc.accessType Open Access


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