A simple simulation methodology for estimation of dehydration energies and surface potentials of concentrated NaCl solutions

摘要

A novel simulation porcedure for estimating the dehydration energies of NaCl Solutions spanning a wide range of concentrations, which incorporates ionic and molecular sizes, ion-pair formation, etc., is proposed on geometric and phenomenological considerations. The extent of dehydration during each movement of the hydrated molecule is evaluated Using the expected and actual displacement of the species and mean nearest-neighbor distances. The interdependence between the size of the simulation box, number of molecules, and electrolyte concentration is pointed out. (C) 2004 Elsevier Inc. All rights reserved.