Grain Boundary Premelting of Monolayer Ices in 2D Nano-channels

TL;DR

This study uses molecular dynamics simulations to investigate grain boundary premelting in monolayer ices confined within 2D nano-channels, revealing a logarithmic growth of premelting bands near melting temperatures.

Contribution

It provides the first detailed molecular dynamics analysis of grain boundary premelting in 2D confined ice, confirming theoretical predictions and suggesting broader implications for low-dimensional ice phases.

Findings

Premelting bands grow logarithmically as temperature approaches melting point.

Premelting occurs in symmetric tilt grain boundaries of monolayer ice.

Implications for crystal growth in low-dimensional ice phases.

Abstract

We employ molecular-dynamics (MD) simulations to study grain boundary (GB) premelting in ices confined in two-dimensional hydrophobic nano-channels. Premelting transition is observed in a symmetric tilt GB in monolayer ices an involves the formation of a premelting band of liquid phase water with a width that grows logarithmically as the melting temperature is approached from below, consistent with the existing theory of GB premelting. Based on current MD observations, one may expect GB premelting exists over a wide range of low dimensional phases of confined ice and shows important consequences for crystal growth of low dimensional ices.