A modified molecular structural mechanics model for the buckling analysis of single layer graphene sheet

In this paper the classical molecular structural mechanics model of graphene is modified to improve its accuracy for the analysis of transverse deformations. To this aim, a sample graphene sheet under a uniform pressure is modeled by both molecular dynamics and molecular structural mechanics methods. The sectional properties of the beam element, by which the covalent bonds are modeled, are modified such that the difference between the results of the molecular mechanics model and molecular dynamics simulation is minimized. Using this modified model, the buckling behavior of graphene under a uniform edge pressure is investigated subjected to different boundary conditions for both zigzag and armchair chiralities. The results show that the obtained buckling loads are considerably less than those reported using the classical molecular structural models in the literature. (C) 2015 Elsevier Ltd. All rights reserved.