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    A comprehensive study on low-temperature oxidation chemistry of cyclohexane. II. Experimental and kinetic modeling investigation

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    Type
    Article
    Authors
    Zou, Jiabiao
    Jin, Hanfeng
    Liu, Dapeng cc
    Zhang, Xiaoyuan cc
    Su, Huaijiang
    Yang, Jiuzhong
    Farooq, Aamir cc
    Li, Yuyang
    KAUST Department
    Chemical Kinetics & Laser Sensors Laboratory
    Clean Combustion Research Center
    Mechanical Engineering
    Mechanical Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2021-08-25
    Online Publication Date
    2021-08-25
    Print Publication Date
    2021-08
    Embargo End Date
    2023-08-25
    Permanent link to this record
    http://hdl.handle.net/10754/670885
    
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    Abstract
    Low-temperature oxidation of cyclohexane is investigated in two jet-stirred reactors (JSRs) at 1.04 bar and the equivalence ratio of 0.25. Reactive hydroperoxides and highly oxygenated molecules are detected using synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS). The isomers of C6H10O (5-hexenal, cyclic ethers and cyclohexanone) are separated using gas chromatography combined with mass spectrometry (GC–MS). Detection of characteristic hydroperoxides verifies that the conventional two-stage oxygen addition channels and recently reported third oxygen addition channels both contribute to the low-temperature oxidation of cyclohexane. Conformation-dependent channels theoretically investigated in Part I of this work are found correlated with the experimental observations of ketohydroperoxide (KHP) and alkenyl-hydroperoxide (AnHP) intermediates. A new detailed kinetic model of cyclohexane oxidation is constructed with consideration of the investigated conformation-dependent pathways in Part I and the experimental revisit of OH attack reactions over 889–1301 K and 1.22–1.84 bar. The model is validated against the newly measured oxidation data in this work and previous experimental data over a variety of pressure, temperature and equivalence ratio conditions. Modeling analysis reveals that the KHP channel and AnHP channel dominate the chain-branching process under the investigated conditions. The third oxygen addition channels and bimolecular reaction channels are found to play less important roles under the investigated conditions, while these reactions can provide more significant contributions to OH formation under high-pressure and lean conditions.
    Citation
    Zou, J., Jin, H., Liu, D., Zhang, X., Su, H., Yang, J., … Li, Y. (2021). A comprehensive study on low-temperature oxidation chemistry of cyclohexane. II. Experimental and kinetic modeling investigation. Combustion and Flame, 111550. doi:10.1016/j.combustflame.2021.111550
    Sponsors
    This work was supported by the National Natural Science Foundation of China (91841301, U1832171) and National Key R&D Program of China (2017YFE0123100). The quantum chemistry calculation was performed on the High Performance Computing Cluster of Shanghai Jiao Tong University.
    Publisher
    Elsevier
    Journal
    Combustion and Flame
    DOI
    10.1016/j.combustflame.2021.111550
    Additional Links
    https://linkinghub.elsevier.com/retrieve/pii/S0010218021002935
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.combustflame.2021.111550
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Mechanical Engineering Program; Clean Combustion Research Center

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