2015/06/18 by Felix Klameth, M. Vogel, Klameth, Felix +1
Materials Science · #Material Dynamics and Properties
paper · pdf · doi:10.48550/arxiv.1506.05568
Performing molecular dynamics simulations, we investigate the enormous slowdowns of water dynamics when approaching a glass transition or a solid interface. We show that both effects can be described on common grounds within a theoretical framework, which was recently proposed by Schweizer et al. and considers coupled local hopping and elastic distortion. For confined water, we correctly describe the variation of the alpha-relaxation time taualpha as a function of both temperature and position with respect to the interface. Exploiting our knowledge of a cooperative length scale xi(T) from the confinement studies, we quantitatively rationalize the glassy slowdown, taualpha(T), and the Stokes-Einstein breakdown of bulk water. For both confined and bulk liquid, variations of the alpha-relaxation time are intimately related to changes of the cage-rattling amplitude.