Estimation of self-diffusion coefficient of interfacial water on quartz surface at 298-573K by molecular dynamics

Abstract

Physicochemical properties of water in thin film show different characteristics compared with that of free water. In this study, molecular dynamics simulations were performed to investigate the properties of interfacial water on quartz at high temperature and high pressure. The reduction of self-diffusion coefficient of water were observed near the quartz surface even at high temperature.