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    Experimental and theoretical evidence for the temperature-determined evolution of PAH functional groups

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    Name:
    Manuscript_peng_clean.pdf
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    666.8Kb
    Format:
    PDF
    Description:
    Accepted manuscript
    Embargo End Date:
    2022-09-22
    Download
    Type
    Article
    Authors
    Liu, Peng cc
    Chen, Bingjie cc
    Li, Zepeng cc
    Bennett, Anthony cc
    Sioud, Salim
    Pitsch, Heinz cc
    Sarathy, Mani cc
    Roberts, William L. cc
    KAUST Department
    Chemical Engineering
    Chemical Engineering Program
    Clean Combustion Research Center
    Combustion and Pyrolysis Chemistry (CPC) Group
    Mechanical Engineering Program
    Organics
    Physical Science and Engineering (PSE) Division
    high-pressure combustion (HPC) Research Group
    Date
    2020-09-22
    Online Publication Date
    2020-09-22
    Print Publication Date
    2020-09
    Embargo End Date
    2022-09-22
    Submitted Date
    2019-11-04
    Permanent link to this record
    http://hdl.handle.net/10754/665338
    
    Metadata
    Show full item record
    Abstract
    Elucidating the chemical evolution of various functional groups in polycyclic aromatic hydrocarbons (PAH) and soot aids in understanding soot formation chemistry. In this work, the chemical evolution of various functional groups, including aromatic Csingle bondH, aliphatic Csingle bondH, C=O, Csingle bondOH and Csingle bondOsingle bondC bonds, was experimentally investigated online, rather than with offline diagnostics. Oxidation was performed in a jet-stirred reactor (JSR), fueled with benzene/C2H2/air/N2 and benzene/phenol/C2H2/N2 for a temperature range of 600-1400 K. Kinetic modelling, including ab initio quantum chemistry calculations, reaction rate coefficient calculations and JSR simulations, were conducted to interpret the experimental data and the evolutionary chemistry of the various functional groups. Results show that the formation of functional groups on PAH and oxygenated PAH (OPAH) are highly sensitive to temperature. Aliphatic Csingle bondH bonds survive mainly in the form of Csingle bondCH2single bondC, Csingle bondCH2single bondCH2single bondC or Ctriple bondCH functional groups above 1200 K, and exist in the CHdouble bondCH2 functional group below 1000 K. For the OPAH, the Csingle bondOsingle bondC functional group presents stronger thermal stability than Csingle bondOH and C=O functional groups. Simulation results indicate that HACA-like pathway (hydrogen abstraction carbon addition), in which C2H2 attacks the O atom, followed by cyclization and H-atom elimination reactions, qualitatively describe the formation of OPAH with the Csingle bondO-C functional group at different temperatures. The addition reaction involving PAH radical and C2H4 / C2H3 captures the evolution of PAH with the CHdouble bondCH2 functional group, but fails to explain the formation of Csingle bondCH2single bondC and Csingle bondCH2single bondCH2single bondC functional groups.
    Citation
    Liu, P., Chen, B., Li, Z., Bennett, A., Sioud, S., Pitsch, H., … Roberts, W. L. (2020). Experimental and theoretical evidence for the temperature-determined evolution of PAH functional groups. Proceedings of the Combustion Institute. doi:10.1016/j.proci.2020.07.119
    Sponsors
    The work at King Abdullah University of Science and Technology (KAUST) was supported by the KAUST Clean Fuels Consortium (KCFC) and its member companies. Calculations were run with the support of KAUST Supercomputing Lab (Shaheen & Ibex). BC and HP gratefully acknowledge financial support by the Deutsch Forschungsgemeinschaft within the framework of the collaborative research center SFB/Transregio 129 “Oxyflame”.
    Publisher
    Elsevier BV
    Journal
    Proceedings of the Combustion Institute
    DOI
    10.1016/j.proci.2020.07.119
    Additional Links
    https://linkinghub.elsevier.com/retrieve/pii/S1540748920305708
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.proci.2020.07.119
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Engineering Program; Mechanical Engineering Program; Clean Combustion Research Center

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