Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations

Abstract

The potentials of mean force (PMF) and the solvation structure of sodium chloride in ambient water were investigated using the three-dimensional reference interaction model (3D-RISM) integral equation theory coupled with the 3D hypernetted chain (3D-HNC) closure or its partial linearization (3D-PLHNC). An asymmetry in the 3D hydration structure for positively and negatively charged ion pairs and unlike ion pairs was observed. This attributed to the electrostatic field of the water molecule.