Solvent-Assisted Graphene Exfoliation from Graphite Using Umbrella Sampling Simulations

. In perpendicular exfoliation, however, the corresponding energies converge to lower values. This difference is attributed to the nonequilibrium nature of the perpendicular exfoliation, primarily caused by the great steering velocity of the graphene sheet immediately after detachment from the substrate. This rapid motion of the nanosheet along the perpendicular coordinate results in an elevated system energy and heating.