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    Site-Specific Rate Constant Measurements for Primary and Secondary H- and D-Abstraction by OH Radicals: Propane and n -Butane

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    Badra-Deuterrated fuels+OH-Manuscript-Edited-V2.pdf
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    Type
    Article
    Authors
    Badra, Jihad cc
    Nasir, Ehson Fawad cc
    Farooq, Aamir cc
    KAUST Department
    Chemical Kinetics & Laser Sensors Laboratory
    Clean Combustion Research Center
    Mechanical Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2014-06-19
    Online Publication Date
    2014-06-19
    Print Publication Date
    2014-07-03
    Permanent link to this record
    http://hdl.handle.net/10754/347271
    
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    Abstract
    Site-specific rate constants for hydrogen (H) and deuterium (D) abstraction by hydroxyl (OH) radicals were determined experimentally by monitoring the reaction of OH with two normal and six deuterated alkanes. The studied alkanes include propane (C3H8), propane 2,2 D2 (CH 3CD2CH3), propane 1,1,1-3,3,3 D6 (CD 3CH2CD3), propane D8 (C3D 8), n-butane (n-C4H10), butane 2,2-3,3 D4 (CH3CD2CD2CH3), butane 1,1,1-4,4,4 D6 (CD3CH2CH2CD3), and butane D10 (C4D10). Rate constant measurements were carried out over 840-1470 K and 1.2-2.1 atm using a shock tube and OH laser absorption. Previous low-temperature data were combined with the current high-temperature measurements to generate three-parameter fits which were then used to determine the site-specific rate constants. Two primary (P1,H and P 1,D) and four secondary (S00,H, S00,D, S 01,H, and S01,D) H- and D-abstraction rate constants, in which the subscripts refer to the number of C atoms connected to the next-nearest-neighbor C atom, are obtained. The modified Arrhenius expressions for the six site-specific abstractions by OH radicals are P1,H = 1.90 × 10-18T2.00 exp(-340.87 K/T) cm 3molecule-1s-1 (210-1294 K); P1,D= 2.72 × 10-17 T1.60 exp(-895.57 K/T) cm 3molecule-1s-1 (295-1317 K); S00,H = 4.40 × 10-18 T1.93 exp(121.50 K/T) cm 3molecule-1s-1 (210-1294 K); S00,D = 1.45 × 10-20 T2.69 exp(282.36 K/T) cm 3molecule-1s-1 (295-1341 K); S01,H = 4.65 × 10-17 T1.60 exp(-236.98 K/T) cm 3molecule-1s-1 (235-1407 K); S01,D = 1.26 × 10-18 T2.07 exp(-77.00 K/T) cm 3molecule-1s-1 (294-1412 K). © 2014 American Chemical Society.
    Citation
    Site-Specific Rate Constant Measurements for Primary and Secondary H- and D-Abstraction by OH Radicals: Propane and n -Butane 2014, 118 (26):4652 The Journal of Physical Chemistry A
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry A
    DOI
    10.1021/jp503849b
    PubMed ID
    24911449
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/jp503849b
    ae974a485f413a2113503eed53cd6c53
    10.1021/jp503849b
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Mechanical Engineering Program; Clean Combustion Research Center

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