Screening effect of monolayer van der Waals crystals on surface deicing: a molecular simulation study

Abstract

Our extensive molecular dynamics simulations reveal a significant screening effect of monolayer graphene and hexagonal boron nitride (h-BN) on surface deicing of substrates with different degrees of hydrophilicity, including superhydrophilic (SHP) and superhydrophobic (SHB) substrates. Compared with bare surfaces, graphene and h-BN reduce the interfacial shear strength and the normal detaching strength of ice on an SHP substrate but increase the shear and detaching strengths on hydrophobic and SHB substrates. However, the shear and detaching strengths of ice become approximately unified on all of the surfaces, when interface ice layers melt into liquid water, demonstrating the screening capability from graphene and h-BN that weakens the influence of substrates on ice adhesion. Graphene and h-BN coatings suppress ice premelting on the SHP surface and change the dielectric constant of interface ice or water. This work could deepen our understanding of the role of van der Waals crystals in deicing coating.