Show simple item record

dc.contributor.authorLiu, Dapeng
dc.contributor.authorKhaled, Fathi
dc.contributor.authorGiri, Binod
dc.contributor.authorAssaf, Emmanuel
dc.contributor.authorFittschen, Christa
dc.contributor.authorFarooq, Aamir
dc.date.accessioned2017-02-06T07:36:57Z
dc.date.available2017-02-06T07:36:57Z
dc.date.issued2017-01-10
dc.identifier.citationLiu D, Khaled F, Giri BR, Assaf E, Fittschen C, et al. (2017) H-Abstraction by OH from Large Branched Alkanes: Overall Rate Measurements and Site-Specific Tertiary Rate Calculations. The Journal of Physical Chemistry A. Available: http://dx.doi.org/10.1021/acs.jpca.6b10576.
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.doi10.1021/acs.jpca.6b10576
dc.identifier.urihttp://hdl.handle.net/10754/622833
dc.description.abstractReaction rate coefficients for the reaction of hydroxyl (OH) radicals with nine large branched alkanes (i.e., 2-methyl-3-ethyl-pentane, 2,3-dimethyl-pentane, 2,2,3-trimethylbutane, 2,2,3-trimethyl-pentane, 2,3,4-trimethyl-pentane, 3-ethyl-pentane, 2,2,3,4-tetramethyl-pentane, 2,2-dimethyl-3-ethyl-pentane, and 2,4-dimethyl-3-ethyl-pentane) are measured at high temperatures (900-1300 K) using a shock tube and narrow-line-width OH absorption diagnostic in the UV region. In addition, room-temperature measurements of six out of these nine rate coefficients are performed in a photolysis cell using high repetition laser-induced fluorescence of OH radicals. Our experimental results are combined with previous literature measurements to obtain three-parameter Arrhenius expressions valid over a wide temperature range (300-1300 K). The rate coefficients are analyzed using the next-nearest-neighbor (N-N-N) methodology to derive nine tertiary (T003, T012, T013, T022, T023, T111, T112, T113, and T122) site-specific rate coefficients for the abstraction of H atoms by OH radicals from branched alkanes. Derived Arrhenius expressions, valid over 950-1300 K, are given as (the subscripts denote the number of carbon atoms connected to the next-nearest-neighbor carbon): T003 = 1.80 × 10-10 exp(-2971 K/T) cm3 molecule-1 s-1; T012 = 9.36 × 10-11 exp(-3024 K/T) cm3 molecule-1 s-1; T013 = 4.40 × 10-10 exp(-4162 K/T) cm3 molecule-1 s-1; T022 = 1.47 × 10-10 exp(-3587 K/T) cm3 molecule-1 s-1; T023 = 6.06 × 10-11 exp(-3010 K/T) cm3 molecule-1 s-1; T111 = 3.98 × 10-11 exp(-1617 K/T) cm3 molecule-1 s-1; T112 = 9.08 × 10-12 exp(-3661 K/T) cm3 molecule-1 s-1; T113 = 6.74 × 10-9 exp(-7547 K/T) cm3 molecule-1 s-1; T122 = 3.47 × 10-11 exp(-1802 K/T) cm3 molecule-1 s-1.
dc.description.sponsorshipWe acknowledge the funding support from Saudi Aramco under the FUELCOM program and by King Abdullah University of Science and Technology (KAUST). Financial support by the French ANR agency under contract no. ANR-11-LabEx-0005-01 CaPPA (Chemical and Physical Properties of the Atmosphere) is acknowledged.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttp://pubs.acs.org/doi/full/10.1021/acs.jpca.6b10576
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/full/10.1021/acs.jpca.6b10576.
dc.titleH-Abstraction by OH from Large Branched Alkanes: Overall Rate Measurements and Site-Specific Tertiary Rate Calculations
dc.typeArticle
dc.contributor.departmentClean Combustion Research Center
dc.identifier.journalThe Journal of Physical Chemistry A
dc.eprint.versionPost-print
dc.contributor.institutionUniversité Lille , CNRS, UMR 8522 - PC2A - Physicochimie des Processus de Combustion et de l'Atmosphère, F-59000 Lille, France.
kaust.personLiu, Dapeng
kaust.personKhaled, Fathi
kaust.personGiri, Binod
kaust.personFarooq, Aamir
refterms.dateFOA2018-01-10T00:00:00Z


Files in this item

Thumbnail
Name:
Revised Submission Jan 2017 for repository.pdf
Size:
1.697Mb
Format:
PDF
Description:
Accepted Manuscript

This item appears in the following Collection(s)

Show simple item record