AI and the World's Hard Problems · Chemistry & materials · arXiv · 2026-10-21
Strain-Dependent Wetting of Graphene
How water wets graphene is critical for predicting and controlling its behaviour in nanofluidic, sensing, and energy applications, yet experimental contact angle measurements for free-standing graphene span a wide range with no consensus. Using a machine learning potential with ab initio accuracy, the authors provide an atomistic first-principles prediction of a weakly hydrophilic contact angle of 72.1 ± 1.5°, and unveil that wetting is highly sensitive to mechanical strain: tensile strain makes graphene significantly less hydrophilic, while compressive strain induces coherent ripples around the droplet that cause pronounced anisotropic wetting and contact angle hysteresis. The results show that the wettability of 2D membranes is governed by dynamic morphology as well as chemistry, suggesting mechanical strain as a practical route to controlling wetting in 2D nanomaterial technologies.