Equivalent temperature for coarse-grained simulations of graphene

MQ Le, MATERIALS TODAY COMMUNICATIONS, 40, 109389 (2024).

DOI: 10.1016/j.mtcomm.2024.109389

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.

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