A simple molecular mechanics potential for μm scale graphene simulations from the adaptive force matching method.

A simple molecular mechanics force field for graphene (PPBE-G) was created by force matching the density functional theory Perdew-Burke-Ernzerhof forces using the adaptive force matching method recently developed in our group. The PPBE-G potential was found to provide significantly more accurate forces than other existing force fields. Several properties of graphene, such as Young's modulus, bending rigidity, and thermal conductivity, have been studied with our potential. The calculated properties are in good agreement with corresponding density functional theory and experimental values. The thermal conductivity calculated with reverse non-equilibrium molecular dynamics depends sensitively on graphene size thus requiring the simulation of large sheets for convergence. Since the PPBE-G potential only contains simple additive energy expressions, it is very computationally efficient and is capable of modeling large graphene sheets in the μm length scale.