Density Oscillations in a Nanoscale Water Film on Salt: Insight from Ab Initio Molecular Dynamics

Abstract

The salt−water interface is one of the most important and common on earth, playing a prominent role in disciplines such as atmospheric science and biology. Despite the apparent simplicity of such interfaces, arguably the most fundamental question of what the nature and structure of the liquid water/salt interface is under ambient conditions remains unclear. Here we address this issue with an ab initio molecular dynamics simulation of a nanoscale liquid water film on NaCl. A pronounced layering is observed in the film, with the density exhibiting a damped oscillatory behavior in the direction of the surface normal. In addition, water molecules in the contact layer are preferentially adsorbed at specific adsorption sites, involved in about 20% fewer hydrogen bonds with each other, and carry considerably reduced dipole moments compared to bulk liquid water.