Molecular dynamics simulations of hydration shell on montmorillonite (001) in water

摘要

Molecular dynamics simulations (MDS) ofmontmorillonite (001)/water interface systemwere used for studying the hydration shell on themontmorillonite surface in thiswork. The studywas performed on the simulation of concentration profile and self-diffusion coefficients. The results have shown that there was a hydration shell on the surface with the thickness of approximately 1.74nm, which was composed of six ordered water molecule layers, including ordered layers and transition layers. The water molecules in the shell were closely and orderly arranged than those in bulk water, leading to a higher concentration of water molecules. Copyright (C) 2016 John Wiley & Sons, Ltd.