Salting-out effects by pressure-corrected 3D-RISM
Misin, Maksim and Vainikka, Petteri A. and Fedorov, Maxim V. and Palmer, David S. (2016) Salting-out effects by pressure-corrected 3D-RISM. Journal of Chemical Physics. ISSN 0021-9606 (In Press)
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Abstract
In this paper, we demonstrate that using a pressure corrected three-dimensional reference interaction site model (3D-RISM/PC+) one can accurately predict salting-out (Setschenow's) constants for a wide range of organic compounds in aqueous solutions of NaCl. The approach, based on classical molecular force fields, offers an alternative to more heavily parametrized methods.
ORCID iDs
Misin, Maksim ORCID: https://orcid.org/0000-0002-7776-1575, Vainikka, Petteri A., Fedorov, Maxim V. and Palmer, David S. ORCID: https://orcid.org/0000-0003-4356-9144;-
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Item type: Article ID code: 58396 Dates: DateEvent20 October 2016Published20 October 2016Accepted12 October 2016SubmittedSubjects: Science > Physics
Science > Chemistry > Physical and theoretical chemistryDepartment: Faculty of Science > Physics
Faculty of Science > Pure and Applied ChemistryDepositing user: Pure Administrator Date deposited: 01 Nov 2016 12:40 Last modified: 14 Nov 2024 01:09 Related URLs: URI: https://strathprints.strath.ac.uk/id/eprint/58396
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