Salting-out effects by pressure-corrected 3D-RISM

Maksim Misin, Petteri A. Vainikka, Maxim V. Fedorov*, David S. Palmer

*Bijbehorende auteur voor dit werk

OnderzoeksoutputAcademicpeer review

8 Citaten (Scopus)
163 Downloads (Pure)

Samenvatting

We demonstrate that using a pressure corrected three-dimensional reference interaction site model 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. Published by AIP Publishing.

Originele taal-2English
Artikelnummer194501
Aantal pagina's6
TijdschriftJournal of Chemical Physics
Volume145
Nummer van het tijdschrift19
DOI's
StatusPublished - 21-nov-2016

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