Jenkin, Michael E., Valorso, Richard, Aumont, Bernard et al. (2 more authors) (2020) Estimation of rate coefficients for the reactions of O3 with unsaturated organic compounds for use in automated mechanism construction. Atmospheric Chemistry and Physics. pp. 12921-12937. ISSN 1680-7324
Abstract
Reaction with ozone (O3) is an important removal process for unsaturated volatile organic compounds (VOCs) in the atmosphere. Rate coefficients for reactions of 3with VOCs are therefore essential parameters for chemical mechanisms used in chemistry transport models. Updated and extended structure-activity relationship (SAR) methods are presented for the reactions of O3 with mono- and polyunsaturated organic compounds. The methods are optimized using a preferred set of data including reactions of O3 with 221 unsaturated compounds. For conjugated dialkene structures, site-specific rates are defined, and for isolated polyalkenes rates are defined for each double bond to determine the branching ratios for primary ozonide formation. The information can therefore guide the representation of the O3 reactions in the next generation of explicit detailed chemical mechanisms.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © Author(s) 2020 |
Keywords: | Atmospheric chemistry,kinetics,Ozonolysis,chemical mechanisms |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Depositing User: | Pure (York) |
Date Deposited: | 23 Nov 2020 11:00 |
Last Modified: | 26 Nov 2024 00:48 |
Published Version: | https://doi.org/10.5194/acp-20-12921-2020 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.5194/acp-20-12921-2020 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:168284 |