University of Oulu

Hyttinen, N., Wolf, M., Rissanen, M. P., Ehn, M., Peräkylä, O., Kurtén, T., & Prisle, N. L. (2021). Gas-to-Particle Partitioning of Cyclohexene- and α-Pinene-Derived Highly Oxygenated Dimers Evaluated Using COSMOtherm. The Journal of Physical Chemistry A, 125(17), 3726–3738.

Gas-to-particle partitioning of cyclohexene- and α‑pinene-derived highly oxygenated dimers evaluated using COSMOtherm

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Author: Hyttinen, Noora1,2; Wolf, Matthieu3; Rissanen, Matti P.4;
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, 90014 Oulu, Finland
2Department of Applied Physics, University of Eastern Finland, 70211 Kuopio, Finland
3Department of Chemistry and Institute for Atmospheric and Earth System Research (INAR), University of Helsinki, 00014 Helsinki, Finland
4Aerosol Physics Laboratory, Physics Unit, Tampere University, 33720 Tampere, Finland
5Institute for Atmospheric and Earth System Research (INAR)/Physics, University of Helsinki, 00014 Helsinki, Finland
6Nano and Molecular Systems Research Unit and Center for Atmospheric Research, University of Oulu, 90014 Oulu, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 1.6 MB)
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Language: English
Published: American Chemical Society, 2021
Publish Date: 2021-05-12


Oxidized organic compounds are expected to contribute to secondary organic aerosol (SOA) if they have sufficiently low volatilities. We estimated saturation vapor pressures and activity coefficients (at infinite dilution in water and a model water-insoluble organic phase) of cyclohexene- and α-pinene-derived accretion products, “dimers”, using the COSMOtherm19 program. We found that these two property estimates correlate with the number of hydrogen bond-donating functional groups and oxygen atoms in the compound. In contrast, when the number of H-bond donors is fixed, no clear differences are seen either between functional group types (e.g., OH or OOH as H-bond donors) or the formation mechanisms (e.g., gas-phase radical recombination vs liquid-phase closed-shell esterification). For the cyclohexene-derived dimers studied here, COSMOtherm19 predicts lower vapor pressures than the SIMPOL.1 group-contribution method in contrast to previous COSMOtherm estimates using older parameterizations and nonsystematic conformer sampling. The studied dimers can be classified as low, extremely low, or ultra-low-volatility organic compounds based on their estimated saturation mass concentrations. In the presence of aqueous and organic aerosol particles, all of the studied dimers are likely to partition into the particle phase and thereby contribute to SOA formation.

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Series: The journal of physical chemistry. A
ISSN: 1089-5639
ISSN-E: 1520-5215
ISSN-L: 1089-5639
Volume: 125
Pages: 3726 - 3738
DOI: 10.1021/acs.jpca.0c11328
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
116 Chemical sciences
Funding: This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme, Project SURFACE (grant agreement no. 717022). The authors also gratefully acknowledge the financial contribution from the Academy of Finland, including grant nos. 308238, 314175, 315600, 317380, 320094, 331207, and 335649.
EU Grant Number: (717022) SURFACE - The unexplored world of aerosol surfaces and their impacts.
Academy of Finland Grant Number: 308238
Detailed Information: 308238 (Academy of Finland Funding decision)
314175 (Academy of Finland Funding decision)
335649 (Academy of Finland Funding decision)
Copyright information: © 2021 The Authors. Published by American Chemical Society. CC BY.