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    Modeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetic, and Rate Rule Optimizations for 2-Methylhexane

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    acs2Ejpca2E6b00907.pdf
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    Description:
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    Type
    Article
    Authors
    Mohamed, Samah cc
    Cai, Liming
    KHALED, Fethi cc
    Banyon, Colin
    Wang, Zhandong cc
    Rachidi, Mariam El cc
    Pitsch, Heinz
    Curran, Henry J. cc
    Farooq, Aamir cc
    Sarathy, Mani cc
    KAUST Department
    Chemical Engineering Program
    Chemical Kinetics & Laser Sensors Laboratory
    Clean Combustion Research Center
    Combustion and Pyrolysis Chemistry (CPC) Group
    Mechanical Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2016-03-31
    Online Publication Date
    2016-03-31
    Print Publication Date
    2016-04-14
    Permanent link to this record
    http://hdl.handle.net/10754/603696
    
    Metadata
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    Abstract
    Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important to investigate the combustion behavior of real fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracies in certain portions of the models. This study focuses on updating thermodynamic data and the kinetic reaction mechanism for a gasoline surrogate component, 2-methylhexane, based on recently published thermodynamic group values and rate rules derived from quantum calculations and experiments. Alternative pathways for the isomerization of peroxy-alkylhydroperoxide (OOQOOH) radicals are also investigated. The effects of these updates are compared against new high-pressure shock tube and rapid compression machine ignition delay measurements. It is shown that rate constant modifications are required to improve agreement between kinetic modeling simulations and experimental data. We further demonstrate the ability to optimize the kinetic model using both manual and automated techniques for rate parameter tunings to improve agreement with the measured ignition delay time data. Finally, additional low temperature chain branching reaction pathways are shown to improve the model’s performance. The present approach to model development provides better performance across extended operating conditions while also strengthening the fundamental basis of the model.
    Citation
    Modeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetic, and Rate Rule Optimizations for 2-Methylhexane 2016 The Journal of Physical Chemistry A
    Sponsors
    This work was performed at the KAUST CCRC with funding from Saudi Aramco under the FUELCOM program. The research at NUIG leading to these results has received funding from the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme FP7/2007-2013/ under REA grant agreement n° 607214.
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry A
    DOI
    10.1021/acs.jpca.6b00907
    PubMed ID
    26998618
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b00907
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpca.6b00907
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Engineering Program; Mechanical Engineering Program; Clean Combustion Research Center

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