A shock tube study of the branching ratios of propene + OH reaction

Handle URI:
http://hdl.handle.net/10754/347280
Title:
A shock tube study of the branching ratios of propene + OH reaction
Authors:
Badra, Jihad; Khaled, Fathi; Giri, Binod Raj; Farooq, Aamir ( 0000-0001-5296-2197 )
Abstract:
Absolute rate coefficients for the reaction of the OH radical with propene (C3H6) and five deuterated isotopes, propene-1-D1 (CDHCHCH3), propene-1,1-D2 (CD2CHCH3), propene-1,1,2-D3 (CD2CDCH3), propene-3,3,3-D3 (CH2CHCD3), and propene-D6 (C3D6), were measured behind reflected shock waves over the temperature range of 818-1460 K and pressures near 1 atm. The reaction progress was followed by monitoring the OH radical near 306.7 nm using UV laser absorption. Kinetic isotope effects in the measured rate coefficients are discussed and rationalized for the site-specific H-abstraction by the OH radical. The first experimental measurements for the branching ratio of the title reaction are reported and compared with transition state theory calculations. The allylic H-atom abstraction of propene by OH radicals was found to be the most dominant reaction pathway followed by propen-1-yl and propen-2-yl channels over the entire temperature range of this study. The derived Arrhenius expressions for various site-specific rate coefficients over 818-1442 K are (the subscript in the rate coefficient identifies the position of H or D atom according to the IUPAC nomenclature of alkenes):k3,H = 2.32 × 10-11 exp(-2341 K/T) cm3 molecule-1 s-1k3,D = 1.96 × 10-11 exp(-2420 K/T) cm3 molecule-1 s-1k1,H = 1.39 × 10-11 exp(-2270 K/T) cm3 molecule-1 s-1k1,D = 1.95 × 10-11 exp(-2868 K/T) cm3 molecule-1 s-1k2,H = 7.2 × 10-12 exp(-2282 K/T) cm3 molecule-1 s-1k2,D = 7.69 × 10-12 exp(-2575 K/T) cm3 molecule-1 s-1 This journal is
KAUST Department:
Clean Combustion Research Center; Physical Sciences and Engineering (PSE) Division
Citation:
A shock tube study of the branching ratios of propene + OH reaction 2015, 17 (4):2421 Phys. Chem. Chem. Phys.
Publisher:
Royal Society of Chemistry
Journal:
Phys. Chem. Chem. Phys.
Issue Date:
1-Dec-2014
DOI:
10.1039/C4CP04322G; 10.1039/c5cp90156a
Type:
Article
ISSN:
1463-9076; 1463-9084
Additional Links:
http://xlink.rsc.org/?DOI=C4CP04322G
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorBadra, Jihaden
dc.contributor.authorKhaled, Fathien
dc.contributor.authorGiri, Binod Rajen
dc.contributor.authorFarooq, Aamiren
dc.date.accessioned2015-03-30T06:35:03Zen
dc.date.available2015-03-30T06:35:03Zen
dc.date.issued2014-12-01en
dc.identifier.citationA shock tube study of the branching ratios of propene + OH reaction 2015, 17 (4):2421 Phys. Chem. Chem. Phys.en
dc.identifier.issn1463-9076en
dc.identifier.issn1463-9084en
dc.identifier.doi10.1039/C4CP04322Gen
dc.identifier.doi10.1039/c5cp90156aen
dc.identifier.urihttp://hdl.handle.net/10754/347280en
dc.description.abstractAbsolute rate coefficients for the reaction of the OH radical with propene (C3H6) and five deuterated isotopes, propene-1-D1 (CDHCHCH3), propene-1,1-D2 (CD2CHCH3), propene-1,1,2-D3 (CD2CDCH3), propene-3,3,3-D3 (CH2CHCD3), and propene-D6 (C3D6), were measured behind reflected shock waves over the temperature range of 818-1460 K and pressures near 1 atm. The reaction progress was followed by monitoring the OH radical near 306.7 nm using UV laser absorption. Kinetic isotope effects in the measured rate coefficients are discussed and rationalized for the site-specific H-abstraction by the OH radical. The first experimental measurements for the branching ratio of the title reaction are reported and compared with transition state theory calculations. The allylic H-atom abstraction of propene by OH radicals was found to be the most dominant reaction pathway followed by propen-1-yl and propen-2-yl channels over the entire temperature range of this study. The derived Arrhenius expressions for various site-specific rate coefficients over 818-1442 K are (the subscript in the rate coefficient identifies the position of H or D atom according to the IUPAC nomenclature of alkenes):k3,H = 2.32 × 10-11 exp(-2341 K/T) cm3 molecule-1 s-1k3,D = 1.96 × 10-11 exp(-2420 K/T) cm3 molecule-1 s-1k1,H = 1.39 × 10-11 exp(-2270 K/T) cm3 molecule-1 s-1k1,D = 1.95 × 10-11 exp(-2868 K/T) cm3 molecule-1 s-1k2,H = 7.2 × 10-12 exp(-2282 K/T) cm3 molecule-1 s-1k2,D = 7.69 × 10-12 exp(-2575 K/T) cm3 molecule-1 s-1 This journal isen
dc.publisherRoyal Society of Chemistryen
dc.relation.urlhttp://xlink.rsc.org/?DOI=C4CP04322Gen
dc.rightsArchived with thanks to Phys. Chem. Chem. Phys. © Royal Society of Chemistry 2015en
dc.titleA shock tube study of the branching ratios of propene + OH reactionen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalPhys. Chem. Chem. Phys.en
dc.eprint.versionPost-printen
dc.contributor.institutionSaudi Aramco Research and Development Center, Fuel Technology R&D Division, Dhahran 31311, Saudi Arabiaen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorBadra, Jihaden
kaust.authorGiri, Binoden
kaust.authorFarooq, Aamiren
kaust.authorKhaled, Fathien
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