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dc.contributor.authorBian, Huiting
dc.contributor.authorWang, Zhandong
dc.contributor.authorSun, Jinhua
dc.contributor.authorZhang, Feng
dc.date.accessioned2016-11-03T13:23:51Z
dc.date.available2016-11-03T13:23:51Z
dc.date.issued2016-07-26
dc.identifier.citationBian H, Wang Z, Sun J, Zhang F (2016) Conformational inversion-topomerization mechanism of ethylcyclohexyl isomers and its role in combustion kinetics. Proceedings of the Combustion Institute. Available: http://dx.doi.org/10.1016/j.proci.2016.07.049.
dc.identifier.issn1540-7489
dc.identifier.doi10.1016/j.proci.2016.07.049
dc.identifier.urihttp://hdl.handle.net/10754/621735
dc.description.abstractWith the "strain-free" cyclic structure, cyclohexane and alkyl cyclohexanes (and their radicals) have various conformers (e.g. chair, boat, and twist etc.) by pseudorotation of the alkyl ring. Noting that different conformers will undergo different types of H-migration reactions, the mechanism of conformational change may impact the distribution of cyclohexyl and the branched cyclohexyl radical isomers during cyclohexane and alkyl cyclohexanes combustion. Consequently, it will influence the formation of subsequent decomposition products. In this work, the conformational inversion-topomerization mechanism and H-migration reactions for six ethylcyclohexyl radical isomers were systematically studied by ab initio calculations and the transition state theory. The updated sub-mechanism of these conformational changes is incorporated into an ethylcyclohexane pyrolysis model. By comparing the simulated results of the "complete" model including the sub-mechanism of conformational changes and the simplified model ignoring these processes, the effect of inversion-topomerization mechanism on the relative concentrations of various ethylcyclohexyl radicals and the formation of subsequent decomposition products were revealed. © 2016.
dc.description.sponsorshipNational Natural Science Foundation of China[21303174, 51376174, 51376170]
dc.publisherElsevier BV
dc.subjectAb initio calculation
dc.titleConformational inversion-topomerization mechanism of ethylcyclohexyl isomers and its role in combustion kinetics
dc.typeArticle
dc.contributor.departmentClean Combustion Research Center
dc.identifier.journalProceedings of the Combustion Institute
dc.contributor.institutionState Key Laboratory of Fire Science, University of Science and Technology of China, Hefei, Anhui 230026, PR China
dc.contributor.institutionNational Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230026, PR China
kaust.personWang, Zhandong
dc.date.published-online2016-07-26
dc.date.published-print2017


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