Mechanical and fracture behavior of water submerged graphene

Abstract

In this article, molecular dynamics (MD)-based simulations were performed to study the structural stability, tensile strength, and fracture behavior of graphene submerged in water. MD-based atomistic simulations were performed in conjunction with adaptive intermolecular reactive empirical bond order and TIP3P potentials for capturing the interatomic interaction in graphene and water molecules, respectively, whereas nonbonded interactions between the two were estimated with the help of Lennard-Jones potential. It was predicted from the simulations that water has a significant effect on the structural stability and the fracture behavior of graphene. The structural stability of water submerged graphene decreases as compared to dry graphene, whereas the fracture behavior of water submerged graphene shows dependency on the chirality and the passivation of crack edge atoms with hydrogen. It was also predicted from the simulations that hydrogen passivation helps in reducing the reactivity of crack edge atoms with the water molecules. Results presented in this article will help in exploring the full potential of graphene for water submerged applications.