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Geoscientific Model Development An interactive open-access journal of the European Geosciences Union
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Discussion papers
https://doi.org/10.5194/gmd-2018-316
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/gmd-2018-316
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.

Development and technical paper 19 Dec 2018

Development and technical paper | 19 Dec 2018

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This discussion paper is a preprint. It is a manuscript under review for the journal Geoscientific Model Development (GMD).

Chemistry and deposition in the Model of Atmospheric composition at Global and Regional scales using Inversion Techniques for Trace gas Emissions (MAGRITTEv1.0). Part A. Chemical mechanism

Jean-François Müller1, Trissevgeni Stavrakou1, and Jozef Peeters2 Jean-François Müller et al.
  • 1Royal Belgian Institute for Space Aeronomy, Avenue Circulaire 3, 1180, Brussels, Belgium
  • 2Department of Chemistry, University of Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium

Abstract. A new chemical mechanism for the oxidation of biogenic volatile organic compounds (BVOCs) is presented and implemented in the Model of Atmospheric composition at Global and Regional scales using Inversion Techniques for Trace gas Emissions (MAGRITTE v1.0). With a total of 99 organic species and over 240 gas-phase reactions, 67 photodissociations and 7 heterogeneous reactions, the mechanism treats the chemical degradation of isoprene – its main focus – as well as acetaldehyde, acetone, methylbutenol and the family of monoterpenes. Regarding isoprene, the mechanism incorporates a state-of-the-art representation of its oxidation scheme accounting for all major advances put forward in recent theoretical and laboratory studies. The model and its chemical mechanism are evaluated against the suite of chemical measurements from the SEAC4RS (Studies of Emissions and Atmospheric Composition, Clouds and Climate Coupling by Regional Surveys) airborne campaign, demonstrating a good overall agreement for major isoprene oxidation products, although the aerosol hydrolysis of tertiary and non-tertiary nitrates remain poorly constrained. The comparisons for methylnitrate indicate a very low nitrate yield (<3·10−4) in the CH3O2+NO reaction. The oxidation of isoprene, acetone and acetaldehyde by OH is shown to be a substantial source of enols and keto-enols, primarily through the photolysis of multifunctional carbonyls generated in their oxidation schemes. Oxidation of those enols by OH radicals constitutes a sizable source of carboxylic acids estimated at 8Tg (HCOOH) yr−1 and 17Tg(CH3COOH) yr−1, or ~25% of their global identified source. The ozonolysis of alkenes is found to be a smaller source of HCOOH (6Tg HCOOH yr−1) than previously estimated, due to several factors including the strong deposition sink of hydroxymethylhydroperoxide (HMHP).

Jean-François Müller et al.
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Jean-François Müller et al.
Model code and software

MAGRITTE species and mechanism J.-F. Müller and J. Peeters https://doi.org/10.18758/71021042

Jean-François Müller et al.
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Short summary
A new oxidation mechanism for biogenic volatile organic compounds is presented and implemented in the large-scale chemistry-transport model MAGRITTE. The mechanism accounts for all major recent advances regarding isoprene oxidation. Evaluation against airborne measurements over the U.S. demonstrates a good overall agreement. The mechanism incorporates newly-proposed pathways for formic and acetic acid formation, representing ~25% of their global identified source.
A new oxidation mechanism for biogenic volatile organic compounds is presented and implemented...
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