▎ 摘　　要

NOVELTY - Predicting exfoliation condition of grephene using mechanical exfoliation and intercalation simulation, comprises (a) molecular dynamic modeling of a graphite system comprising a solvent and stacked graphene sheets, (b) determining peeling time of the outermost graphene sheet by mechanical peeling simulation of the graphite system, and (c) calculating the total energy required for exfoliation by simulating intercalation of the graphite system. USE - The method is useful for predicting exfoliation condition of grephene using mechanical exfoliation and intercalation simulation using system (claimed). ADVANTAGE - The method reduces experimental difficulties including environmental variables and trial and error. DETAILED DESCRIPTION - INDEPENDENT CLAIMS are also included for (1) system comprising a graphite modeling module for modeling molecular dynamics of a graphite system comprising a solvent and stacked graphene sheets, a mechanical peeling simulation module for determining a peeling time of the outermost graphene sheet in the graphite system, and an interlayer insertion simulation module for calculating the total energy required for peeling of the outermost layer graphene sheet in the graphite system; and (2) storage medium for storing instructions set to cause the at least one processor to perform at least one step when executed by at least one processor.