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Preprints
https://doi.org/10.5194/acp-2020-583
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-2020-583
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

  30 Jun 2020

30 Jun 2020

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This preprint is currently under review for the journal ACP.

Estimation of rate coefficients for the reactions of O3 with unsaturated organic compounds for use in automated mechanism construction

Michael E. Jenkin1, Richard Valorso2, Bernard Aumont2, Mike J. Newland3, and Andrew R. Rickard3,4 Michael E. Jenkin et al.
  • 1Atmospheric Chemistry Services, Okehampton, Devon, EX20 4QB, UK
  • 2LISA, UMR CNRS 7583, Université Paris-Est Créteil, Université de Paris, Institut Pierre Simon Laplace (IPSL), Créteil, France
  • 3Wolfson Atmospheric Chemistry Laboratories, Department of Chemistry, University of York, York, YO10 5DD, UK
  • 4National Centre for Atmospheric Science, University of York, York, YO10 5DD, UK

Abstract. Reaction with ozone (O3) is an important removal process for unsaturated volatile organic compounds (VOCs) in the atmosphere. Rate coefficients for reactions of O3 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 O3 with mono- and poly-unsaturated organic compounds. The methods are optimized using a preferred set of data including reactions of O3 with 222 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 O3 reactions in the next generation of explicit detailed chemical mechanisms.

Michael E. Jenkin et al.

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Michael E. Jenkin et al.

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Short summary
Unsaturated organic compounds are emitted in large quantities from natural and human-influenced sources. Atmospheric removal occurs significantly by reaction with ozone, initiating reaction sequences forming free radicals and organic pollutants in the gaseous and particulate phases. Due to their very large number, it is impossible to study the reaction rate for every compound, and most have to be estimated. Updated and extended estimation methods are reported for use in atmospheric models.
Unsaturated organic compounds are emitted in large quantities from natural and human-influenced...
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