We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Computational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-Atom Abstraction by Methyl Radical.
- Authors
Abdel-Rahman, Mohamed A.; El-Gogary, Tarek M.; Al-Hashimi, Nessreen; Shibl, Mohamed F.; Yoshizawa, Kazunari; El-Nahas, Ahmed M.
- Abstract
In 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).
- Subjects
BIOMASS energy; OXIDATION; METHYL radicals; POTENTIAL energy surfaces; ORGANIC compounds; THERMOCHEMISTRY
- Publication
Scientific Reports, 2019, Vol 9, Issue 1, pN.PAG
- ISSN
2045-2322
- Publication type
Article
- DOI
10.1038/s41598-019-51544-8