Effective potentials of Hofmeister salts in aqueous solution

The effective pair interaction potentials of monovalent halide anions and alkali cations in bulk solution of a molecular solvent model were determined using atomistic simulations. These properties result from the microstructure of the ionic liquid which is the main ingredient in the hypernetted chai...

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Bibliographic Details
Published in:Journal of physics. Conference series 2017-01, Vol.792 (1), p.12100
Main Authors: Marquina-Carmona, M A, Hernández-Contreras, M
Format: Article
Language:English
Subjects:
Aqueous solutions
Ionic liquids
Ions
Physics
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Summary:The effective pair interaction potentials of monovalent halide anions and alkali cations in bulk solution of a molecular solvent model were determined using atomistic simulations. These properties result from the microstructure of the ionic liquid which is the main ingredient in the hypernetted chain approach of liquid theory. We used an optimized set of Lennard-Jones parameters that are thermodynamically reliable for bulk phases of the Hofmeister salts.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/792/1/012100