To enhance our understanding of the mechanism of water-exchange around aqueous ions, we carried out systematic studies using Classical and Ring Polymer molecular dynamics simulations with empirical potential models.  The mechanistic properties associated with the water-exchange process, such as ion-water potentials of mean force, time dependent transmission coefficients, and the corresponding rate constants, were examined using transition rate theory, the reactive flux method, and Grote-Hynes treatments of the dynamic response of the solvent.  We also studied the effect of pressure on water-exchange rates and the corresponding activation volume.  Our main research efforts will focus on understanding the influence of nuclear quantum mechanical effects on the properties of ions in aqueous solution such as the water-exchange rate and the corresponding transmission coefficients.

Computational studies of ions solvation with ring polymer molecular dynamics

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.