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Effects of hydrogen-bond environment on single particle and pair dynamics in liquid water
Authors:Amalendu Chandra and Snehasis Chowdhuri
Affiliation:(1) Department of Chemistry, Indian Institute of Technology, 208 016 Kanpur, India
Abstract:We have performed molecular dynamics simulations of liquid water at 298 and 258 K to investigate the effects of hydrogen-bond environment on various single-particle and pair dynamical properties of water molecules at ambient and supercooled conditions. The water molecules are modelled by the extended simple point charge (SPC/E) model. We first calculate the distribution of hydrogen-bond environment in liquid water at both temperatures and then investigate how the self-diffusion and orientational relaxation of a single water molecule and also the relative diffusion and relaxation of the hydrogen-bond of a water pair depend on the nature of the hydrogen-bond environment of the tagged molecules. We find that the various dynamical quantities depend significantly on the hydrogen-bond environment, especially at the supercooled temperature. The present study provides a molecular-level insight into the dynamics of liquid water under ambient and supercooled conditions.
Keywords:Water  hydrogen-bonds  diffusion  orientational relaxation
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