Estimation of rate coefficients for the reactions of O<sub>3</sub> with unsaturated organic compounds for use in automated mechanism construction
<p>Reaction with ozone (<span class="inline-formula">O<sub>3</sub></span>) is an important removal process for unsaturated volatile organic compounds (VOCs) in the atmosphere. Rate coefficients for reactions of <span class="inline-formula">O<...
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| Format: | Article |
| Language: | English |
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Copernicus Publications
2020-11-01
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| Series: | Atmospheric Chemistry and Physics |
| Online Access: | https://acp.copernicus.org/articles/20/12921/2020/acp-20-12921-2020.pdf |
| _version_ | 1818268147858276352 |
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| author | M. E. Jenkin R. Valorso B. Aumont M. J. Newland A. R. Rickard A. R. Rickard |
| author_facet | M. E. Jenkin R. Valorso B. Aumont M. J. Newland A. R. Rickard A. R. Rickard |
| author_sort | M. E. Jenkin |
| collection | DOAJ |
| description | <p>Reaction with ozone (<span class="inline-formula">O<sub>3</sub></span>) is an important removal process for
unsaturated volatile organic compounds (VOCs) in the atmosphere. Rate
coefficients for reactions of <span class="inline-formula">O<sub>3</sub></span> with 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
<span class="inline-formula">O<sub>3</sub></span> with mono- and poly-unsaturated organic compounds. The
methods are optimized using a preferred set of data including
reactions of <span class="inline-formula">O<sub>3</sub></span> with 221 unsaturated compounds. For
conjugated dialkene structures, site-specific rates are defined, and
for isolated poly-alkenes 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 <span class="inline-formula">O<sub>3</sub></span>
reactions in the next generation of explicit detailed chemical
mechanisms.</p> |
| first_indexed | 2024-12-12T20:33:52Z |
| format | Article |
| id | doaj.art-4a42af4c53814b17bfe1e64251792c8b |
| institution | Directory Open Access Journal |
| issn | 1680-7316 1680-7324 |
| language | English |
| last_indexed | 2024-12-12T20:33:52Z |
| publishDate | 2020-11-01 |
| publisher | Copernicus Publications |
| record_format | Article |
| series | Atmospheric Chemistry and Physics |
| spelling | doaj.art-4a42af4c53814b17bfe1e64251792c8b2022-12-22T00:12:57ZengCopernicus PublicationsAtmospheric Chemistry and Physics1680-73161680-73242020-11-0120129211293710.5194/acp-20-12921-2020Estimation of rate coefficients for the reactions of O<sub>3</sub> with unsaturated organic compounds for use in automated mechanism constructionM. E. Jenkin0R. Valorso1B. Aumont2M. J. Newland3A. R. Rickard4A. R. Rickard5Atmospheric Chemistry Services, Okehampton, Devon, EX20 4QB, UKLISA, UMR CNRS 7583, Université Paris-Est Créteil, Université de Paris, Institut Pierre Simon Laplace (IPSL), Créteil, FranceLISA, UMR CNRS 7583, Université Paris-Est Créteil, Université de Paris, Institut Pierre Simon Laplace (IPSL), Créteil, FranceWolfson Atmospheric Chemistry Laboratories, Department of Chemistry, University of York, York, YO10 5DD, UKWolfson Atmospheric Chemistry Laboratories, Department of Chemistry, University of York, York, YO10 5DD, UKNational Centre for Atmospheric Science, University of York, York, YO10 5DD, UK<p>Reaction with ozone (<span class="inline-formula">O<sub>3</sub></span>) is an important removal process for unsaturated volatile organic compounds (VOCs) in the atmosphere. Rate coefficients for reactions of <span class="inline-formula">O<sub>3</sub></span> with 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 <span class="inline-formula">O<sub>3</sub></span> with mono- and poly-unsaturated organic compounds. The methods are optimized using a preferred set of data including reactions of <span class="inline-formula">O<sub>3</sub></span> with 221 unsaturated compounds. For conjugated dialkene structures, site-specific rates are defined, and for isolated poly-alkenes 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 <span class="inline-formula">O<sub>3</sub></span> reactions in the next generation of explicit detailed chemical mechanisms.</p>https://acp.copernicus.org/articles/20/12921/2020/acp-20-12921-2020.pdf |
| spellingShingle | M. E. Jenkin R. Valorso B. Aumont M. J. Newland A. R. Rickard A. R. Rickard Estimation of rate coefficients for the reactions of O<sub>3</sub> with unsaturated organic compounds for use in automated mechanism construction Atmospheric Chemistry and Physics |
| title | Estimation of rate coefficients for the reactions of O<sub>3</sub> with unsaturated organic compounds for use in automated mechanism construction |
| title_full | Estimation of rate coefficients for the reactions of O<sub>3</sub> with unsaturated organic compounds for use in automated mechanism construction |
| title_fullStr | Estimation of rate coefficients for the reactions of O<sub>3</sub> with unsaturated organic compounds for use in automated mechanism construction |
| title_full_unstemmed | Estimation of rate coefficients for the reactions of O<sub>3</sub> with unsaturated organic compounds for use in automated mechanism construction |
| title_short | Estimation of rate coefficients for the reactions of O<sub>3</sub> with unsaturated organic compounds for use in automated mechanism construction |
| title_sort | estimation of rate coefficients for the reactions of o sub 3 sub with unsaturated organic compounds for use in automated mechanism construction |
| url | https://acp.copernicus.org/articles/20/12921/2020/acp-20-12921-2020.pdf |
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