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    Screening gas-phase chemical kinetic models: Collision limit compliance and ultrafast timescales

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    Name:
    IJCK_paper_revised_version (1).pdf
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    593.4Kb
    Format:
    PDF
    Description:
    Accepted manuscript
    Embargo End Date:
    2021-05-22
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    Type
    Article
    Authors
    Yalamanchi, Kiran K. cc
    Tingas, Alexandros cc
    Im, Hong G. cc
    Sarathy, Mani cc
    KAUST Department
    Chemical Engineering Program
    Clean Combustion Research Center
    Combustion and Pyrolysis Chemistry (CPC) Group
    Computational Reacting Flow Laboratory (CRFL)
    Mechanical Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2020-05-22
    Online Publication Date
    2020-05-22
    Print Publication Date
    2020-09
    Embargo End Date
    2021-05-22
    Submitted Date
    2019-12-20
    Permanent link to this record
    http://hdl.handle.net/10754/662931
    
    Metadata
    Show full item record
    Abstract
    Detailed gas-phase chemical kinetic models are widely used in combustion research, and many new mechanisms for different fuels and reacting conditions are developed each year. Recent works have highlighted the need for error checking when preparing such models, but a useful community tool to perform such analysis is missing. In this work, we present a simple online tool to screen chemical kinetic mechanisms for bimolecular reactions exceeding collision limits. The tool is implemented on a user-friendly website, cloudflame.kaust.edu.sa, and checks three different classes of bimolecular reactions; (ie, pressure independent, pressure-dependent falloff, and pressure-dependent PLOG). In addition, two other online modules are provided to check thermodynamic properties and transport parameters to help kinetic model developers determine the sources of errors for reactions that are not collision limit compliant. Furthermore, issues related to unphysically fast timescales can remain an issue even if all bimolecular reactions are within collision limits. Therefore, we also present a procedure to screen ultrafast reaction timescales using computational singular perturbation. For demonstration purposes only, three versions of the rigorously developed AramcoMech are screened for collision limit compliance and ultrafast timescales, and recommendations are made for improving the models. Larger models for biodiesel surrogates, tetrahydropyran, and gasoline surrogates are also analyzed for exemplary purposes. Numerical simulations with updated kinetic parameters are presented to show improvements in wall-clock time when resolving ultrafast timescales.
    Citation
    Yalamanchi, K. K., Tingas, E., Im, H. G., & Sarathy, S. M. (2020). Screening gas-phase chemical kinetic models: Collision limit compliance and ultrafast timescales. International Journal of Chemical Kinetics. doi:10.1002/kin.21373
    Sponsors
    This work was supported by the Clean Combustion ResearchCenter at the King Abdullah University of Science and Technology (KAUST).
    Publisher
    Wiley
    Journal
    International Journal of Chemical Kinetics
    DOI
    10.1002/kin.21373
    Additional Links
    https://onlinelibrary.wiley.com/doi/abs/10.1002/kin.21373
    ae974a485f413a2113503eed53cd6c53
    10.1002/kin.21373
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Engineering Program; Mechanical Engineering Program; Clean Combustion Research Center

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