Configurational Entropy and Diffusivity of Supercooled Water

TL;DR

This study investigates the relationship between configurational entropy and diffusivity in supercooled water, revealing correlations with diffusion and density maxima, and showing entropy's influence on dynamics above T_MCT.

Contribution

It provides new insights into how configurational entropy relates to water's dynamic properties across various states, extending understanding above the mode-coupling temperature.

Findings

S_conf correlates with diffusion constant

Maxima in S_conf align with density maxima

Dynamics are influenced by S_conf above T_MCT

Abstract

We calculate the configurational entropy S_conf for the SPC/E model of water for state points covering a large region of the (T,rho) plane. We find that (i) the (T,rho) dependence of S_conf correlates with the diffusion constant and (ii) that the line of maxima in S_conf tracks the line of density maxima. Our simulation data indicate that the dynamics are strongly influenced by S_conf even above the mode-coupling temperature T_MCT(rho).