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    High temperature branching ratio of acetaldehyde +OH reaction

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    Name:
    acetaldehyde_OH_revised_unmarked-02.pdf
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    660.2Kb
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    Description:
    Accepted manuscript
    Embargo End Date:
    2022-09-18
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    Type
    Article
    Authors
    Liu, Dapeng cc
    Giri, Binod
    Farooq, Aamir cc
    KAUST Department
    Chemical Kinetics & Laser Sensors Laboratory
    Clean Combustion Research Center
    Mechanical Engineering
    Mechanical Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2020-09-18
    Online Publication Date
    2020-09-18
    Print Publication Date
    2020-09
    Embargo End Date
    2022-09-18
    Submitted Date
    2019-11-04
    Permanent link to this record
    http://hdl.handle.net/10754/665426
    
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    Abstract
    The reaction of acetaldehyde (CH3CHO) with hydroxyl radicals (OH) plays an important role in atmospheric and combustion chemistry. The low-temperature chemistry of this reaction has been studied widely in the literature. However, the branching of this reaction at high temperatures is not well known. Aiming to deduce the branching ratio of CH3CHO + OH, measurements were carried out in a shock tube by introducing deuterium into the chemical system. Overall rate coefficients for OH reactions with acetaldehyde (CH3CHO), acetaldehyde-2,2,2-d3 (CD3CHO), acetaldehyde-d4 (CD3CDO) were measured over the temperature range of 950-1300 K and 1.5-3.0 bar. In addition, rate coefficients of OH radicals with acetone (CH3C(O)CH3) and acetone-d6 (CD3C(O)CD3) were measured to deduce the kinetic isotopic effect of H-abstraction reaction at the methyl site. The measured rate coefficients can be represented by the following Arrhenius expressions (cm3/molecule/s): k1 (CH3 CHO + OH) = 1.29 × 10-10 exp (-1996.5 K/T) k2 (CH3 CHO + OH) = 1.06 × 10-10 exp (-2151.9 K/T) k3 (CH3 CDO + OH) = 1.18 × 10-10 exp (-2554.1 K/T) k4 (CH3 COCH3 + OH) = 7.15 × 10-11 exp (-2695.7 K/T) k5 (CD3 COCD3 + OH) = 6.02 × 10-11 exp (-3130.5 K/T) In contrast to the low-temperature chemistry, our results indicate that H-abstraction from the methyl site of acetaldehyde is important at high temperatures and the branching fraction of this channel is ~65%. On per H atom basis, however, H-abstraction from the aldehydic group is faster than that of methyl group even at high temperatures.
    Citation
    Liu, D., Giri, B. R., & Farooq, A. (2020). High temperature branching ratio of acetaldehyde +OH reaction. Proceedings of the Combustion Institute. doi:10.1016/j.proci.2020.07.048
    Sponsors
    Research reported in this publication was funded by the Office of Sponsored Research at King Abdullah University of Science and Technology (KAUST).
    Publisher
    Elsevier BV
    Journal
    Proceedings of the Combustion Institute
    DOI
    10.1016/j.proci.2020.07.048
    Additional Links
    https://linkinghub.elsevier.com/retrieve/pii/S1540748920304806
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.proci.2020.07.048
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Mechanical Engineering Program; Clean Combustion Research Center

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