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A continuum solvent model of ion-ion interactions in water

Duignan, Timothy; Parsons, Drew; Ninham, Barry

Description

The calculation of ion-ion interactions in water is a problem of long standing importance. Modelling these interactions is a prerequisite to explaining Hofmeister (specific ion) effects. We here generalize our solvation model of ions to calculate the free energy of two ions in water as a function of separation. The same procedure has previously been applied to calculate ion interactions with the air-water interface successfully. The Conductor like Screening Model (COSMO) is used. This treats...[Show more]

CollectionsANU Research Publications
Date published: 2014
Type: Journal article
URI: http://hdl.handle.net/1885/75612
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/c4cp02822h

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