Cluster Monte Carlo and numerical mean field analysis for the water liquid--liquid phase transition

TL;DR

This paper combines cluster Monte Carlo simulations and mean field analysis to investigate the low-temperature phase diagram of water, revealing the liquid-liquid transition as a percolation of tetrahedral structures.

Contribution

It introduces a combined computational approach to study water's phase behavior, highlighting the percolation nature of the liquid-liquid transition.

Findings

Liquid-liquid transition linked to percolation of tetrahedral clusters

Cluster algorithm reduces critical slowing down at low temperatures

Mean field analysis supports thermodynamic phase diagram features

Abstract

By the Wolff's cluster Monte Carlo simulations and numerical minimization within a mean field approach, we study the low temperature phase diagram of water, adopting a cell model that reproduces the known properties of water in its fluid phases. Both methods allows us to study the water thermodynamic behavior at temperatures where other numerical approaches --both Monte Carlo and molecular dynamics-- are seriously hampered by the large increase of the correlation times. The cluster algorithm also allows us to emphasize that the liquid--liquid phase transition corresponds to the percolation transition of tetrahedrally ordered water molecules.