Registry-Dependent Potential for interfaces of water with graphene

TL;DR

This paper introduces a new anisotropic interlayer potential that accurately models water-graphene interactions, validated against advanced DFT calculations, and successfully predicts contact angles consistent with experiments.

Contribution

The study develops a novel force field for water-graphene interfaces that improves accuracy over previous models and can be extended to other layered materials.

Findings

Force field matches DFT reference data

Predicted contact angles align with experiments

Force field enhances modeling of wetting properties

Abstract

An anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water-graphene interface is presented. The force field is benchmarked against the many-body dispersion-corrected density functional theory. The parameterization of ILP yields good agreement with the reference dataset of binding energy curves and sliding potential energy surfaces for various configurations of a water molecule deposited on monolayer graphene, indicating the developed force field enhancing significantly the accuracy in the empirical description of water-graphene interfacial interactions. The water contact angles of monolayer and multilayer graphene extracted from molecular dynamics simulations based on this force field are close to the experimental measurements and predict the hydrophilic nature of graphene. The theoretical approach proposed in this work can be easily extended to mimic the van der Waals interactions between water molecules and various two-dimensional layered materials for studying their wetting properties.