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Global Minimum Profile Error (GMPE) - A Least-Squares-Based Approach for Extracting Macroscopic Rate Coefficients for Complex Gas-phase Chemical Reactions

Abstract

Master equation/Rice–Ramsperger–Kassel–Marcus (ME/RRKM) has shown to be a powerful framework for modeling kinetic and dynamic behaviors of a complex gas-phase chemical system on a complicated multiple-species and multiple-channel potential energy surface (PES) for a wide range of temperature and pressure. Derived from the ME time-resolved species profiles, the macroscopic or phenomenological rate coefficients are essential for many reaction engineering applications including those in combustion and atmospheric chemistry. Therefore, in this study, a least-squares-based approach named Global Minimum Profile Error (GMPE) was proposed and implemented in the MultiSpecies-MultiChannel (MSMC) code (Int. J. Chem. Kinet. 2015, 47, 564) to extract macroscopic rate coefficients for such a complicated system. The capability and limitations of the new approach were discussed in several well-defined test cases.

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Publication details

The article was received on 15 Sep 2017, accepted on 04 Dec 2017 and first published on 04 Dec 2017


Article type: Paper
DOI: 10.1039/C7CP06340G
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Global Minimum Profile Error (GMPE) - A Least-Squares-Based Approach for Extracting Macroscopic Rate Coefficients for Complex Gas-phase Chemical Reactions

    M. V. Duong, H. T. Nguyen, T. V.-T. Mai and L. K. Huynh, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP06340G

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