Graphene Exfoliation in Binary NMP/Water Mixtures by Molecular Dynamics Simulations
A. Gotzias,
Y. G. Lazarou
Abstract:We investigate the molecular mechanism underlying the liquid‐phase exfoliation of graphene in aqueous/N‐methyl‐2‐pyrrolidone (NMP) solvent mixtures and calculate the associated free energies, considering different NMP concentrations and exfoliation temperatures. We employ steered molecular dynamics to establish a path for the exfoliation of a graphene sheet from graphite within each solvent environment. Then, we conduct umbrella sampling simulations throughout the created paths to compute the potential of mean… Show more
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