Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers

TL;DR

This study uses molecular dynamics simulations to explore how the hydrophilicity of graphene nanoflakes influences ice nucleation, revealing an optimal interaction strength and challenging the idea that layering alone predicts nucleation efficiency.

Contribution

It identifies an optimal surface-water interaction strength for ice nucleation and shows that layering is not always indicative of nucleating ability, advancing understanding of heterogeneous ice formation.

Findings

Optimal interaction strength for ice nucleation identified.

Layering of interfacial water is not a universal predictor.

Surfaces should not bind water too strongly for effective nucleation.

Abstract

Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice nucleation exists, which coincides with that found previously for a face centered cubic (111) surface. We further investigate the role that the layering of interfacial water plays in heterogeneous ice nucleation and demonstrate that the extent of layering is not a good indicator of ice nucleating ability for all surfaces. Our results suggest that to be an efficient ice nucleating agent, a surface should not bind water too strongly if it is able to accommodate high coverages of water.