Equivalent temperature for coarse-grained simulations of graphene

At the same temperature, a coarse-grained model and its all-atom counterpart exhibit different kinetic energy due to a reduction of the number of particles in the coarse-grained model, hence they are not equivalent to each other. A simple method is proposed to investigate the mechanical properties of monolayer, bilayer and trilayer graphene sheets through coarse-grained molecular dynamics simulations at an equivalent temperature, which is determined from the temperature of the all-atom model and the number of particles in both models. It is found that coarse-grained simulations of graphene at the equivalent temperature is able to reproduce well the tensile mechanical properties of its all-atom counterpart even at high temperatures.