Molecular dynamics calculations are reported for several ions at the liquid–vapor interface of
water. The transition from the bulk to the interface region is investigated from structural,
energetic, and dynamical points of view by calculating ion–water geometries, radial
distribution functions, solvent molecular reorientation times, solvent polarization fluctuations,
and solvation free energy as a function of distance from the interface. It is shown that ions
tend to keep most of the structural and dynamical properties of their first solvation shell intact …