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

摘要: We applied the three-dimensional reference interaction site model (3D-RISM) integral equation theory with 3D hypernetted chain (3D-HNC) closure or its partial linearization (3D-PLHNC) to obtain potentials of mean force (PMFs) and solvation structure sodium chloride in ambient water. The bulk solvent correlations are treated by dielectrically consistent site–site RISM/HNC (DRISM/HNC) provide a proper description dielectric properties solution include case finite salt concentration. PMF is calculated as difference free energy an ion pair individual ions. obtained analyzed detail PMFs for pairs NaCl at infinite dilution concentration 1 M. results reasonably good agreement molecular dynamics simulations same species. Positions orientations water molecules first shell around deduced. short-range hydration moderate very similar. Ionic ordering clustering found M solution.