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Automated chemical resonance generation and structure filtration for kinetic modeling
Name
2019.06.07 V12 a Resonance (paper).pdf
Description
Accepted version
Size
1.19 MB
Format
Adobe PDF
Checksum (MD5)
f5430dae37c4ab039b40c045e6b9c637
Author(s)
Grinberg Dana, Alon
Liu, Mengjie
Green, William H
Date Issued
2019
Journal
International Journal of Chemical Kinetics
Publisher
Wiley
Version
Author's final manuscript
Abstract
© 2019 Wiley Periodicals, Inc. This work discusses efficient and automated methods for constructing a set of representative resonance structures for arbitrary chemical species, including radicals and biradicals, consisting of the elements H, C, O, N, and S. Determining the representative reactive structures of chemical species is crucial for identification of reactive sites and consequently applying the correct reaction templates to generate the set of important reactions during automated chemical kinetic model generation. We describe a fundamental set of resonance pathway types, accounting for simple resonating structures, as well as global approaches for polycyclic aromatic species. Automatically discovering potential localized structures along with filtration to identify the representative structures was shown to be robust and relatively fast. The algorithms discussed here were recently implemented in the Reaction Mechanism Generator (RMG) software. The final structures proposed by this method were found to be in reasonable agreement with quantum chemical computation results of localized structure contributions to the resonance hybrid.
Terms of Use
Creative Commons Attribution-Noncommercial-Share Alike
Persistent DSpace Link
DOI of Published Version
10.1002/KIN.21307
