Examining the accuracy of methods for obtaining pressure dependent rate coefficients-Reference-Cited by-同舟云学术

Examining the accuracy of methods for obtaining pressure dependent rate coefficients

Published:2022 Issue: Volume:238 Page:380-404
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Johnson Matthew S.¹^ORCID,Green William H.¹^ORCID

Affiliation:

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

Abstract

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.

Funder

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/FD/D2FD00040G

Reference18 articles.

1. Temperature and Molecular Size Dependence of the High-Pressure Limit

2. Kinetic Analysis of Complex Chemical Activation and Unimolecular Dissociation Reactions using QRRK Theory and the Modified Strong Collision Approximation

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