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Discussion papers
https://doi.org/10.5194/acp-2019-1084
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-2019-1084
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.

Submitted as: research article 17 Dec 2019

Submitted as: research article | 17 Dec 2019

Review status
This discussion paper is a preprint. It is a manuscript under review for the journal Atmospheric Chemistry and Physics (ACP).

Thermodynamic properties of isoprene and monoterpene derived organosulfates estimated with COSMOtherm

Noora Hyttinen1, Jonas Elm2, Jussi Malila1, Silvia M. Calderón1, and Nønne L. Prisle1 Noora Hyttinen et al.
  • 1Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
  • 2Department of Chemistry and iClimate, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark

Abstract. Organosulfates make significant contributions to atmospheric secondary organic aerosol (SOA), but little is still known about the thermodynamic properties of atmospherically relevant organosulfates. We have used the COSMOtherm program to calculate both gas- and condensed-phase properties of previously identified atmospherically relevant monoterpene and isoprene derived organosulfates. Properties include solubilities, activities and saturation vapor pressures, which are critical to the aerosol phase stability and atmospheric impact of organosulfate SOA. Based on the estimated saturation vapor pressures, the organosulfates of this study can all be categorized as semi- or low-volatile, with saturation vapor pressures 4 to 8 orders of magnitude lower than that of sulfuric acid. The estimated pKa values of all the organosulfates indicate a high degree of dissociation in water, leading in turn to high dissociation corrected solubilities. In aqueous mixtures with inorganic sulfate, COSMOtherm predicts a salting out of both the organosulfates and their sodium salts from inorganic co-solutes. The salting-out effect of ammonium sulfate (less acidic) is stronger than of ammonium bisulfate (more acidic). Finally, COSMOtherm predicts liquid-liquid phase separation in systems containing water and monoterpene derived organosulfates. The COSMOtherm estimated properties support the observed stability of organosulfates as SOA constituents and their long range transport in the atmosphere, but also show significant variation between specific compounds and ambient conditions.

Noora Hyttinen et al.
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Supplementary data for the manuscript "Thermodynamic properties of isoprene and monoterpene derived organosulfates estimated with COSMOtherm" N. Hyttinen, J. Elm, J. Malila, S. M. Calderón, and N. L. Prisle https://doi.org/10.5281/zenodo.3552308

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Short summary
Organosulfates have been identified in atmospheric secondary organic aerosol (SOA). Thermodynamic properties of SOA constituents, such as the organosulfates, affect the stability and atmospheric impact of the SOA. Here we present estimated solubility, activity, pKa, saturation vapor pressure and Henry's law solubility values for several atmospherically relevant monoterpene and isoprene derived organosulfate compounds. These properties can be used, for example, in aerosol process modeling.
Organosulfates have been identified in atmospheric secondary organic aerosol (SOA)....
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