Wettability of water droplet on misoriented graphene bilayer sructure: A molecular dynamics study

Abstract

Graphene continues to attract growing attention with its exceptional physical and mechanical properties, and more than one layer graphene structure with an orientation mismatch is often involved in practice. Using molecular dynamics (MD) simulations, we report the wettability of water droplet on a misoriented graphene bilayer structure. The contact angle of water droplet will change with the interlayer orientation of bilayer graphene structure, and reaches a maximum of 97.97 ± 1.15° at orientation mismatch of 40°. Comprehensive understanding on density profile and hydrogen bonding of water molecules and water-carbon interactive energy is explored to reveal the molecular mechanism.