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dc.contributor.authorLiu, Dapeng
dc.contributor.authorGiri, Binod
dc.contributor.authorSzőri, Milán
dc.contributor.authorViskolcz, Béla
dc.contributor.authorHuynh, Lam K.
dc.contributor.authorFarooq, Aamir
dc.date.accessioned2020-09-09T11:35:53Z
dc.date.available2020-09-09T11:35:53Z
dc.date.issued2020-09-04
dc.date.submitted2019-11-06
dc.identifier.citationLiu, D., Giri, B. R., Szőri, M., Viskolcz, B., Huynh, L. K., & Farooq, A. (2020). Kinetics and thermochemistry of cyclohexadienes reactions with hydroxyl radicals. Proceedings of the Combustion Institute. doi:10.1016/j.proci.2020.06.259
dc.identifier.issn1540-7489
dc.identifier.doi10.1016/j.proci.2020.06.259
dc.identifier.urihttp://hdl.handle.net/10754/665037
dc.description.abstractCyclohexadienes (CHDs) are important intermediates in the pyrolysis and oxidation of many C 6 cyclic hydrocarbons. Under combustion relevant conditions, these dienes may either eliminate H 2 directly or lose H atoms sequentially to produce the first aromatic ring, i.e., benzene. This is one of the major reaction pathways for the formation of benzene from C 6 cyclic hydrocarbons. Despite its importance in PAH and soot forma- tion process, the chemistry of CHD has attracted less attention from the scientific community. In this work, we have investigated hydrogen abstraction reactions of 1,3- and 1,4-CHD by OH radicals using a shock tube and UV laser absorption over the temperature range of 900 – 1100 K and pressures of ∼1 –3 atm. Reaction kinetics was followed by monitoring OH radicals near 307 nm. At high temperatures, both isomers of CHDs are found to exhibit comparable reactivity with OH radicals. These reactions show a weak positive temper- ature dependence. Measured rate coefficients can be represented by the following Arrhenius expressions in units of cm 3 molecule −1 s −1 : k 1 ( 1 , 3 −CHD + OH ) = 1 . 76 ×10 −10 exp (−1761 K T )k 2 ( 1 , 4 −CHD + OH ) = 2 . 23 ×10 −10 exp (−1813 K T )To gain further insights into these reactions, various ab initio methods were employed to compute relevant thermochemical data. This study reports the first high-temperature kinetic data for cyclohexadienes which will be beneficial to improve the performance of the oxidation kinetic models of C6 cyclic hydrocarbons. © 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
dc.description.sponsorshipResearch reported in this publication was funded by the Office of Sponsored Research at King Abdullah University of Science and Technology (KAUST). MZ thanks the grant GINOP-2.3.4-15-2016-00004.
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S1540748920303515
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Proceedings of the Combustion Institute. 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 Proceedings of the Combustion Institute, [, , (2020-09-04)] DOI: 10.1016/j.proci.2020.06.259 . © 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.titleKinetics and thermochemistry of cyclohexadienes reactions with hydroxyl radicals
dc.typeArticle
dc.contributor.departmentChemical Kinetics & Laser Sensors Laboratory
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentMechanical Engineering
dc.contributor.departmentMechanical Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalProceedings of the Combustion Institute
dc.rights.embargodate2022-09-04
dc.eprint.versionPost-print
dc.contributor.institutionInstitute of Chemistry, Faculty of Materials Science and Engineering, University of Miskolc, Egyetemváros A/2., H-3515 Miskolc, Hungary.
dc.contributor.institutionInternational University, Vietnam National University – HCMC, Quarter 6, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, Vietnam.
kaust.personLiu, Dapeng
kaust.personGiri, Binod
kaust.personFarooq, Aamir
kaust.grant.numberGINOP-2.3.4-15-2016-00004
dc.date.accepted2020-06-10
refterms.dateFOA2020-09-09T11:36:51Z
kaust.acknowledged.supportUnitOffice of Sponsored Research
dc.date.published-online2020-09-04
dc.date.published-print2020-09


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