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dc.contributor.authorJin, Hanfeng
dc.contributor.authorXing, Lili
dc.contributor.authorLiu, Dapeng
dc.contributor.authorHao, Junyu
dc.contributor.authorYang, Jiuzhong
dc.contributor.authorFarooq, Aamir
dc.date.accessioned2020-12-14T08:14:56Z
dc.date.available2020-12-14T08:14:56Z
dc.date.issued2020-12-01
dc.date.submitted2020-08-14
dc.identifier.citationJin, H., Xing, L., Liu, D., Hao, J., Yang, J., & Farooq, A. (2021). First aromatic ring formation by the radical-chain reaction of vinylacetylene and propargyl. Combustion and Flame, 225, 524–534. doi:10.1016/j.combustflame.2020.11.034
dc.identifier.issn1556-2921
dc.identifier.issn0010-2180
dc.identifier.doi10.1016/j.combustflame.2020.11.034
dc.identifier.urihttp://hdl.handle.net/10754/666349
dc.description.abstractRecent investigations illustrated that clustering of hydrocarbons by radical-chain reaction (CHRCR) mechanism provides key mechanistic steps for the rapid synthesis of polycyclic aromatic hydrocarbons (PAHs) and soot. Resonance-stabilized radicals (RSRs) play critical roles in this mechanism, and non-benzene first-ring species have attracted considerable attention as precursors of larger aromatic hydrocarbons. C7H7 RSRs, such as benzyl, tropyl, vinyl-cyclopentadienyl, are particularly stable and are thus quite important in the growth of PAHs. The addition of vinylacetylene to propargyl radical, a prototypical CHRCR reaction, provides a facile route to C7H7 RSRs. We have directly investigated the reaction of propargyl and vinylacetylene in isomer-resolved elementary experiments by synchrotron vacuum ultra-violet photoionization molecular beam mass spectrometry (SVUV-PI-MBMS). In good agreement with theoretical predictions, vinyl-cyclopentadienyl is found to be the major product of vinylacetylene and propargyl reaction while benzyl is minor. This work demonstrates a feasible CHRCR pathway, not proceeding through benzene, for PAH formation.
dc.description.sponsorshipThis research was funded by the Office of Sponsored Research at King Abdullah University of Science and Technology (KAUST), and by Chinese Universities Scientific Fund, WK2310000069. Quantum calculations in this study is supported by KAUST Supercomputing Laboratory.
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S0010218020305368
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Combustion and Flame. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Combustion and Flame, [225, , (2020-12-01)] DOI: 10.1016/j.combustflame.2020.11.034 . © 2020. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleFirst aromatic ring formation by the radical-chain reaction of vinylacetylene and propargyl
dc.typeArticle
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentMechanical Engineering Program
dc.contributor.departmentMechanical Engineering
dc.identifier.journalCombustion and Flame
dc.rights.embargodate2022-12-01
dc.eprint.versionPost-print
dc.contributor.institutionbEnergy and Power Engineering Institute, Henan University of Science and Technology, Luoyang, Henan 471003, China
dc.contributor.institutioncNational Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, China
dc.identifier.volume225
dc.identifier.pages524-534
kaust.personJin, Hanfeng
kaust.personLiu, Dapeng
kaust.personHao, Junyu
kaust.personFarooq, Aamir
dc.date.accepted2020-11-19
dc.identifier.eid2-s2.0-85097154738
kaust.acknowledged.supportUnitKAUST Supercomputing Laboratory
kaust.acknowledged.supportUnitOffice of Sponsored Research
kaust.acknowledged.supportUnitSupercomputing Laboratory.
dc.date.published-online2020-12-01
dc.date.published-print2021-03


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