Transition Path Sampling Study of the Local Molecular Structure in the Aqueous Solvation of Sodium Chloride

Abstract

The aqueous solvation of sodium chloride has been investigated using the recently introduced technique of the transition path sampling. We performed a series of Monte Carlo simulations for each element of an ensemble of chains of states. The evolution of the local solvent structure during the dissociation process has been observed. The incoming of a couple of waters to the first coordination shell is responsible for the structural changes which allow the dissociation occur: waters which leave the second coordination shell produce voids and a local molecular reorganization in order to allocate the dissociated ion pair.

Key Words:

• Monte Carlo simulation
• Transition path sampling
• Ionic solvation
• Local molecular structure