A1 Journal article (refereed)
Towards automated inclusion of autoxidation chemistry in models : from precursors to atmospheric implications (2024)


Pichelstorfer, L., Roldin, P., Rissanen, M., Hyttinen, N., Garmash, O., Xavier, C., Zhou, P., Clusius, P., Foreback, B., Golin, A. T., Deng, C., Baykara, M., Kurten, T., & Boy, M. (2024). Towards automated inclusion of autoxidation chemistry in models : from precursors to atmospheric implications. Environmental Science : Atmospheres, 4(8), 879-896. https://doi.org/10.1039/d4ea00054d


JYU authors or editors


Publication details

All authors or editorsPichelstorfer, Lukas; Roldin, Pontus; Rissanen, Matti; Hyttinen, Noora; Garmash, Olga; Xavier, Carlton; Zhou, Putian; Clusius, Petri; Foreback, Benjamin; Golin, Almeida Thomas; et al.

Journal or seriesEnvironmental Science : Atmospheres

eISSN2634-3606

Publication year2024

Publication date09/07/2024

Volume4

Issue number8

Pages range879-896

PublisherRoyal Society of Chemistry

Publication countryUnited Kingdom

Publication languageEnglish

DOIhttps://doi.org/10.1039/d4ea00054d

Research data linkhttps://doi.org/10.5281/zenodo.8087267

Publication open accessOpenly available

Publication channel open accessOpen Access channel

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/96637

Publication is parallel publishedhttps://trepo.tuni.fi/handle/10024/159670


Abstract

In the last few decades, atmospheric formation of secondary organic aerosols (SOA) has gained increasing attention due to their impact on air quality and climate. However, methods to predict their abundance are mainly empirical and may fail under real atmospheric conditions. In this work, a close-to-mechanistic approach allowing SOA quantification is presented, with a focus on a chain-like chemical reaction called "autoxidation". A novel framework is employed to (a) describe the gas-phase chemistry, (b) predict the products' molecular structures and (c) explore the contribution of autoxidation chemistry on SOA formation under various conditions. As a proof of concept, the method is applied to benzene, an important anthropogenic SOA precursor. Our results suggest autoxidation to explain up to 100% of the benzene-SOA formed under low-NOx laboratory conditions. Under atmospheric-like day-time conditions, the calculated benzene-aerosol mass continuously forms, as expected based on prior work. Additionally, a prompt increase, driven by the NO3 radical, is predicted by the model at dawn. This increase has not yet been explored experimentally and stresses the potential for atmospheric SOA formation via secondary oxidation of benzene by O3 and NO3.


Keywordsatmosphere (earth)atmospheric sciencesaerosolsaerosol physicsair qualityclimateatmospheric chemistrymoleculesoxidation (passive)benzenemodelling (representation)


Contributing organizations


Ministry reportingYes

VIRTA submission year2024

Preliminary JUFO rating1


Last updated on 2024-14-10 at 15:10