On Static and Dynamic Heterogeneities in Water

TL;DR

This paper investigates how static and dynamic heterogeneities manifest in supercooled water, revealing persistent differences in dynamics and potential energy landscapes across equilibrium trajectories, with correlations to particle displacement.

Contribution

It provides a detailed analysis of heterogeneities in water's dynamics and energy landscape, highlighting their persistence and correlation in the supercooled regime.

Findings

Differences in dynamics and energy landscape properties persist in supercooled water.

Strong correlation between mean square displacement and average energy.

Heterogeneities survive even after particles diffuse multiple times their size.

Abstract

We analyze differences in dynamics and in properties of the sampled potential energy landscape between different equilibrium trajectories, for a system of rigid water molecules interacting with a two body potential. On entering in the supercooled region, differences between different realizations enhance and survive even when particles have diffused several time their average distance. We observe a strong correlation between the mean square displacement of the individual trajectories and the average energy of the sampled landscape.