Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
5 years ago

Partial Molar Volumes of Aqua Ions from First Principles

Partial Molar Volumes of Aqua Ions from First Principles
Fabien Bruneval, Julia Wiktor, Alfredo Pasquarello
Partial molar volumes of ions in water solution are calculated through pressures obtained from ab initio molecular dynamics simulations. The correct definition of pressure in charged systems subject to periodic boundary conditions requires access to the variation of the electrostatic potential upon a change of volume. We develop a scheme for calculating such a variation in liquid systems by setting up an interface between regions of different density. This also allows us to determine the absolute deformation potentials for the band edges of liquid water. With the properly defined pressures, we obtain partial molar volumes of a series of aqua ions in very good agreement with experimental values.

Publisher URL: http://dx.doi.org/10.1021/acs.jctc.7b00474

DOI: 10.1021/acs.jctc.7b00474

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