Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction
<p>Organic peroxy radicals (<span class="inline-formula">RO<sub>2</sub></span>), formed from the degradation of hydrocarbons and other volatile organic compounds (VOCs), play a key role in tropospheric oxidation mechanisms. Several competing reactions may be a...
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| Format: | Article |
| Language: | English |
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Copernicus Publications
2019-06-01
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| Series: | Atmospheric Chemistry and Physics |
| Online Access: | https://www.atmos-chem-phys.net/19/7691/2019/acp-19-7691-2019.pdf |
| _version_ | 1818446655445270528 |
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| author | M. E. Jenkin M. E. Jenkin R. Valorso B. Aumont A. R. Rickard A. R. Rickard |
| author_facet | M. E. Jenkin M. E. Jenkin R. Valorso B. Aumont A. R. Rickard A. R. Rickard |
| author_sort | M. E. Jenkin |
| collection | DOAJ |
| description | <p>Organic peroxy radicals (<span class="inline-formula">RO<sub>2</sub></span>), formed from the degradation of
hydrocarbons and other volatile organic compounds (VOCs), play a key role in
tropospheric oxidation mechanisms. Several competing reactions may be
available for a given <span class="inline-formula">RO<sub>2</sub></span> radical, the relative rates of which depend
on both the structure of <span class="inline-formula">RO<sub>2</sub></span> and the ambient conditions. Published
kinetics and branching ratio data are reviewed for the bimolecular reactions
of <span class="inline-formula">RO<sub>2</sub></span> with NO, <span class="inline-formula">NO<sub>2</sub></span>, <span class="inline-formula">NO<sub>3</sub></span>, OH and <span class="inline-formula">HO<sub>2</sub></span>; and for their
self-reactions and cross-reactions with other <span class="inline-formula">RO<sub>2</sub></span> radicals. This
information is used to define generic rate coefficients and
structure–activity relationship (SAR) methods that can be applied to the
bimolecular reactions of a series of important classes of hydrocarbon and
oxygenated <span class="inline-formula">RO<sub>2</sub></span> radicals. Information for selected unimolecular
isomerization reactions (i.e. H-atom shift and ring-closure reactions) is
also summarized and discussed. The methods presented here are intended to
guide the representation of <span class="inline-formula">RO<sub>2</sub></span> radical chemistry in the next
generation of explicit detailed chemical mechanisms.</p> |
| first_indexed | 2024-12-14T19:51:11Z |
| format | Article |
| id | doaj.art-b5a30ece07f6441390774c3557269b3f |
| institution | Directory Open Access Journal |
| issn | 1680-7316 1680-7324 |
| language | English |
| last_indexed | 2024-12-14T19:51:11Z |
| publishDate | 2019-06-01 |
| publisher | Copernicus Publications |
| record_format | Article |
| series | Atmospheric Chemistry and Physics |
| spelling | doaj.art-b5a30ece07f6441390774c3557269b3f2022-12-21T22:49:24ZengCopernicus PublicationsAtmospheric Chemistry and Physics1680-73161680-73242019-06-01197691771710.5194/acp-19-7691-2019Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism constructionM. E. Jenkin0M. E. Jenkin1R. Valorso2B. Aumont3A. R. Rickard4A. R. Rickard5 Atmospheric Chemistry Services, Okehampton, Devon, EX20 4QB, UKSchool of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK LISA, 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, UKNational Centre for Atmospheric Science, University of York, York, YO10 5DD, UK<p>Organic peroxy radicals (<span class="inline-formula">RO<sub>2</sub></span>), formed from the degradation of hydrocarbons and other volatile organic compounds (VOCs), play a key role in tropospheric oxidation mechanisms. Several competing reactions may be available for a given <span class="inline-formula">RO<sub>2</sub></span> radical, the relative rates of which depend on both the structure of <span class="inline-formula">RO<sub>2</sub></span> and the ambient conditions. Published kinetics and branching ratio data are reviewed for the bimolecular reactions of <span class="inline-formula">RO<sub>2</sub></span> with NO, <span class="inline-formula">NO<sub>2</sub></span>, <span class="inline-formula">NO<sub>3</sub></span>, OH and <span class="inline-formula">HO<sub>2</sub></span>; and for their self-reactions and cross-reactions with other <span class="inline-formula">RO<sub>2</sub></span> radicals. This information is used to define generic rate coefficients and structure–activity relationship (SAR) methods that can be applied to the bimolecular reactions of a series of important classes of hydrocarbon and oxygenated <span class="inline-formula">RO<sub>2</sub></span> radicals. Information for selected unimolecular isomerization reactions (i.e. H-atom shift and ring-closure reactions) is also summarized and discussed. The methods presented here are intended to guide the representation of <span class="inline-formula">RO<sub>2</sub></span> radical chemistry in the next generation of explicit detailed chemical mechanisms.</p>https://www.atmos-chem-phys.net/19/7691/2019/acp-19-7691-2019.pdf |
| spellingShingle | M. E. Jenkin M. E. Jenkin R. Valorso B. Aumont A. R. Rickard A. R. Rickard Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction Atmospheric Chemistry and Physics |
| title | Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction |
| title_full | Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction |
| title_fullStr | Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction |
| title_full_unstemmed | Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction |
| title_short | Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction |
| title_sort | estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction |
| url | https://www.atmos-chem-phys.net/19/7691/2019/acp-19-7691-2019.pdf |
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