Evaluation of water self-diffusion on quartz by molecular dynamics simulations

Abstract

Water in thin film shows different characteristics compared with that of bulk water. Thin film water can be present at mineral grain boundaries, and its physical properties might be influenced by mineral surface. Molecular dynamics simulations were performed to investigate the self-diffusion coefficients of water confined between quartz surfaces at 298K to 573K. The self-diffusion coefficients of water molecules were reduced near the surface.