Understanding from first principles of the mechanism of ice-solid adhesion

Abstract

First-principles atomic-level analysis of adhesion contacts between ice and graphene, and ice and aluminum was performed using electron density functional and pseudopotential methods. It was found that the spatial charge of valence electrons near the hydrogen atoms in ice is significantly greater when in contact with graphene compared to aluminum, while the positioning of the ice crystal relative to the film atoms has minimal impact. Additionally, the forces acting at the ice-graphene interface were found to be significantly stronger than those at the ice-aluminum interface, driven by the electronic and ionic subsystems. The research concluded that the electronic subsystems of graphene and aluminum films determine their hydrophobic or hydrophilic surface characteristics.