Development and evaluation of a new compact mechanism for aromatic oxidation in atmospheric models

Kelvin H. Bates*, Daniel J. Jacob, Ke Li, Peter D. Ivatt, Mat J. Evans, Yingying Yan, Jintai Lin

*Corresponding author for this work

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Aromatic hydrocarbons, including benzene, toluene, and xylenes, play an important role in atmospheric chemistry, but the associated chemical mechanisms are complex and uncertain. Sparing representation of this chemistry in models is needed for computational tractability. Here, we develop a new compact mechanism for aromatic chemistry (GC13) that captures current knowledge from laboratory and computational studies with only 17 unique species and 44 reactions. We compare GC13 to six other currently used mechanisms of varying complexity in box model simulations of environmental chamber data and diurnal boundary layer chemistry, and show that GC13 provides results consistent with or better than more complex mechanisms for oxygenated products (alcohols, carbonyls, dicarbonyls), ozone, and hydrogen oxide (HOxOH+HO2) radicals. Specifically, GC13 features increased radical recycling and increased ozone destruction from phenoxy-phenylperoxy radical cycling relative to other mechanisms. We implement GC13 into the GEOS-Chem global chemical transport model and find higher glyoxal yields and net ozone loss from aromatic chemistry compared with other mechanisms. Aromatic oxidation in the model contributes 23%, 5%, and 8% of global glyoxal, methylglyoxal, and formic acid production, respectively, and has mixed effects on formaldehyde. It drives small decreases in global tropospheric OH (-2.2%), NOx (NO+NO2; -3.7%), and ozone (-0.8%), but a large increase in NO3 (+22%) from phenoxy-phenylperoxy radical cycling. Regional effects in polluted environments can be substantially larger, especially from the photolysis of carbonyls produced by aromatic oxidation, which drives large wintertime increases in OH and ozone concentrations.

Original languageEnglish
Pages (from-to)18351-18374
Number of pages24
JournalAtmospheric Chemistry and Physics
Issue number24
Publication statusPublished - 17 Dec 2021

Bibliographical note

Funding Information:
Acknowledgements. Kelvin H. Bates acknowledges the support of the Harvard University Center for the Environment and the National Oceanic and Atmospheric Administration’s Climate and Global Change fellowship programs.

© Author(s) 2021

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