Examining the accuracy of methods for obtaining pressure dependent rate coefficients

Johnson, Matthew S.; Green, William H.

doi:10.1039/D2FD00040G

Examining the accuracy of methods for obtaining pressure dependent rate coefficients

Journal Article · Fri Oct 21 00:00:00 EDT 2022 · Faraday Discussions

DOI:https://doi.org/10.1039/D2FD00040G· OSTI ID:1874998

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Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA

In this work we benchmark the performance of various methods for obtaining pressure-dependent phenomenological rate coefficients against direct numerical simulations and propose a new method called simulation least-squares.

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Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: SC0014901

OSTI ID:: 1874998

Alternate ID(s):: OSTI ID: 2420398

Journal Information:: Faraday Discussions, Journal Name: Faraday Discussions Vol. 238; ISSN 1359-6640; ISSN FDISE6

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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