Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stress

Abstract

A molecular dynamics study of the 'Ih' ice/water interface and the behavior of solute ions at the basal ice/water interface is presented. The excess stress at the interface of pure ice and pure water is discussed. We compare the solvation of Na+ and C1- solute ions in bulk water and ice, and discuss their behavior at the ice/vacuum interface. The free energy profiles for Na+ and C1- ions across the ice/water interface is estimated from calculations of potential of mean force.