Interplay between translational diffusion and large-amplitude angular jumps of water molecules

The Journal of Chemical Physics
Chao LiuWei Wang

Abstract

Understanding the microscopic mechanism of water molecular translational diffusion is a challenging topic in both physics and chemistry. Here, we report an investigation on the interplay between the translational diffusion and the large-amplitude angular jumps of water molecules in bulk water using molecular dynamics simulations. We found that large-amplitude angular jumps are tightly coupled to the translational diffusions. Particularly, we revealed that concurrent rotational jumps of spatially neighboring water molecules induce inter-basin translational jumps, which contributes to the fast component of the water translational diffusion. Consequently, the translational diffusion shows positional heterogeneity; i.e., the neighbors of the water molecules with inter-basin translational jumps have larger probability to diffuse by inter-basin translational jumps. Our control simulations showed that a model water molecule with moderate hydrogen bond strength can diffuse much faster than a simple Lennard-Jones particle in bulk water due to the capability of disturbing the hydrogen bond network of the surrounding water molecules. Our results added to the understanding of the microscopic picture of the water translational diffusion and...Continue Reading

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Apr 15, 2019·The Journal of Chemical Physics·Joan Manuel Montes de OcaFrancesco Sciortino
Nov 10, 2018·The Journal of Chemical Physics·Ward H Thompson
Mar 14, 2019·Journal of Chemical Information and Modeling·Jayangika N DahanayakeKatie R Mitchell-Koch

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