Can COSMOTherm Predict a Salting in Effect?

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http://hdl.handle.net/10138/307394

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Toivola , M , Prisle , N L , Elm , J , Waxman , E M , Volkamer , R & Kurten , T 2017 , ' Can COSMOTherm Predict a Salting in Effect? ' , Journal of Physical Chemistry A , vol. 121 , no. 33 , pp. 6288-6295 . https://doi.org/10.1021/acs.jpca.7b04847

Title: Can COSMOTherm Predict a Salting in Effect?
Author: Toivola, Martta; Prisle, Nonne L.; Elm, Jonas; Waxman, Eleanor M.; Volkamer, Rainer; Kurten, Theo
Contributor organization: Department of Chemistry
Department of Physics
Date: 2017-08-24
Language: eng
Number of pages: 8
Belongs to series: Journal of Physical Chemistry A
ISSN: 1089-5639
DOI: https://doi.org/10.1021/acs.jpca.7b04847
URI: http://hdl.handle.net/10138/307394
Abstract: We have used COSMO-RS, a method combining quantum chemistry with statistical thermodynamics, to compute Setschenow constants (K-S) for a large array of organic solutes and salts. These comprise both atmospherically relevant solute-salt combinations, as well as systems for which experimental data are available. In agreement with previous studies on single salts, the Setschenow constants predicted by COSMO-RS (as implemented in the COSMOTherm program) are generally too large compared to experiments. COSMOTherm overpredicts salting out (positive K-S), and/or underpredicts salting in (negative K-S). For ammonium and sodium salts, K-S values are larger for oxalates and sulfates, and smaller for chlorides and bromides. For chloride and bromide salts, K-S values usually increase with decreasing size of the cation, along the series Pr4N+ <Et4N+ <Me4N+
Subject: SATURATION VAPOR-PRESSURES
SECONDARY ORGANIC AEROSOL
SULFATE
VOLATILITY
MIXTURES
GLYOXAL
PHASE
RS
SOLUBILITY
ATMOSPHERE
114 Physical sciences
116 Chemical sciences
Peer reviewed: Yes
Usage restriction: openAccess
Self-archived version: acceptedVersion


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