Shannon, R., Blitz, M.A. and Seakins, P.W. orcid.org/0000-0002-4335-8593 (2024) Solving the OH + Glyoxal Problem: A Complete Theoretical Description of Post Transition State Energy Deposition in Activated Systems. The Journal of Physical Chemistry A, 128 (8). pp. 1501-1510. ISSN 1089-5639
Abstract
Activated chemistry in coupled reaction systems has broadened our understanding of the chemical kinetics. In the case of intermediates formed in gas phase abstraction reactions (e.g., OH + HC(O)C(O)H (glyoxal) →HC(O)CO + H₂O), it is particularly crucial to understand how the reaction energy is partitioned between product species as this determines the propensity for a given product to undergo “prompt” dissociation (e.g., HC(O)CO → HCO + CO) before the excess reaction energy is removed. An example of such an activated system is the OH + glyoxal + O₂ coupled reaction system. In this work, we develop a molecular dynamics pipeline, which, combined with a master equation analysis, accurately models previous experimental measurements. This new work resolves previous complexities and discrepancies from earlier master equation modeling for this reaction system. The detailed molecular dynamics approach employed here is a powerful new tool for modeling challenging activated reaction systems.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2024 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Funding Information: | Funder Grant number EPSRC (Engineering and Physical Sciences Research Council) EP/V028839/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 02 Feb 2024 13:26 |
Last Modified: | 21 Aug 2024 12:41 |
Published Version: | https://pubs.acs.org/doi/10.1021/acs.jpca.3c07823 |
Status: | Published |
Publisher: | American Chemical Society |
Identification Number: | 10.1021/acs.jpca.3c07823 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:208598 |