University of Oulu

Michailoudi, G., Hyttinen, N., Kurtén, T., Prisle, N. (2020) Solubility and Activity Coefficients of Atmospheric Surfactants in Aqueous Solution Evaluated using COSMOtherm. The Journal of Physical Chemistry A, 124(2),430-443. https://doi.org/10.1021/acs.jpca.9b09780

Solubility and activity coefficients of atmospheric surfactants in aqueous solution evaluated using COSMOtherm

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Author: Michailoudi, Georgia1; Hyttinen, Noora1,2; Kurtén, Theo2;
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, FI-90014 Oulu, Finland
2Department of Chemistry and Institute for Atmospheric and Earth System Research (INAR), University of Helsinki, P.O. Box 55,FI-00014 Helsinki, Finland
Format: article
Version: accepted version
Access: embargoed
Persistent link: http://urn.fi/urn:nbn:fi-fe202001172442
Language: English
Published: American Chemical Society, 2020
Publish Date: 2020-12-12
Description:

Abstract

Fatty acids (CH3(CH2)n−2COOH) and their salts are an important class of atmospheric surfactants. Here, we use COSMOtherm to predict solubility and activity coefficients for C2–C12 fatty acids with even number of carbon atoms and their sodium salts in binary water solutions and also in ternary water–inorganic salt solutions. COSMOtherm is a continuum solvent model implementation which can calculate properties of complex systems using quantum chemistry and thermodynamics. Calculated solubility values of the organic acids in pure water are in good agreement with reported experimental values. The comparison of the COSMOtherm-derived Setschenow constants for ternary solutions comprising NaCl with the corresponding experimental values from the literature shows that COSMOtherm overpredicts the salting out effect in all cases except for the solutions of acetic acid. The calculated activity and mean activity coefficients of fatty acids and fatty acid sodium salts, respectively, show deviation of the systems from ideal solution. The computed mean activity coefficients of the fatty acid salts in binary systems are in better agreement with experimentally derived values for the organic salts with longer aliphatic chain (C8–C10). The deviation of the solutions from ideality could lead to biased estimations of cloud condensation nuclei number concentrations if not considered in Köhler calculations and cloud microphysics.

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Series: The journal of physical chemistry. A
ISSN: 1089-5639
ISSN-E: 1520-5215
ISSN-L: 1089-5639
Volume: 124
Issue: 2
Pages: 430 - 443
DOI: 10.1021/acs.jpca.9b09780
OADOI: https://oadoi.org/10.1021/acs.jpca.9b09780
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
1172 Environmental sciences
Subjects:
Funding: This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 717022), Academy of Finland (grant nos. 308238 and 314175), and the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska–Curie (grant agreement no. 713606).
EU Grant Number: (717022) SURFACE - The unexplored world of aerosol surfaces and their impacts.
(713606) I4FUTURE - Novel Imaging and Characterisation Methods in Bio, Medical, and Environmental Research and Technology Innovations
Academy of Finland Grant Number: 308238
314175
Detailed Information: 308238 (Academy of Finland Funding decision)
314175 (Academy of Finland Funding decision)
Dataset Reference: The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpca.9b09780.
  https://pubs.acs.org/doi/10.1021/acs.jpca.9b09780
Copyright information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpca.9b09780.