Jenkin, Michael E., Valorso, Richard, Aumont, Bernard et al. (2 more authors) (2018) Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aromatic organic compounds for use in automated mechanism construction. Atmospheric Chemistry and Physics. acp-18-9329-2018. 9329–9349. ISSN 1680-7324
Abstract
Reaction with the hydroxyl (OH) radical is the dominant removal process for volatile organic compounds (VOCs) in the atmosphere. Rate coefficients for the reactions of OH with VOCs are therefore essential parameters for chemical mechanisms used in chemistry transport models, and are required more generally for impact assessments involving estimation of atmospheric lifetimes or oxidation rates for VOCs. A structure–activity relationship (SAR) method is presented for the reactions of OH with aromatic organic compounds, with the reactions of aliphatic organic compounds considered in the preceding companion paper. The SAR is optimized using a preferred set of data including reactions of OH with 67 monocyclic aromatic hydrocarbons and oxygenated organic compounds. In each case, the rate coefficient is defined in terms of a summation of partial rate coefficients for H abstraction or OH addition at each relevant site in the given organic compound, so that the attack distribution is defined. The SAR can therefore guide the representation of the OH reactions in the next generation of explicit detailed chemical mechanisms. Rules governing the representation of the reactions of the product radicals under tropospheric conditions are also summarized, specifically the rapid reaction sequences initiated by their reactions with O2.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © Author(s) 2018. |
Keywords: | Atmospheric chemistry,MECHANISM DEVELOPMENT,structure activity relationships |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Funding Information: | Funder Grant number NATURAL ENVIRONMENT RESEARCH COUNCIL NE/M013448/1 NATURAL ENVIRONMENT RESEARCH COUNCIL R8/H12/38/016 |
Depositing User: | Pure (York) |
Date Deposited: | 04 Jul 2018 09:30 |
Last Modified: | 17 Dec 2024 00:11 |
Published Version: | https://doi.org/10.5194/acp-18-9329-2018 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.5194/acp-18-9329-2018 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:132923 |