METHOD FOR PREDICTING EXFOLIATION CONDITION OF GRAPHENE USING MECHANICAL EXFOLIATION AND INTERCALATION SIMULATION, AND SYSTEM THEREOF

摘要

The present specification provides a method for predicting graphene exfoliation, including the steps of: molecular dynamics modeling of a graphite system comprising a solvent and a plurality of stacked graphene sheets; determining the exfoliation time of an outermost graphene sheet by mechanical exfoliation simulation of the graphite system; and calculating the total energy required for exfoliation by intercalation simulation of the graphite system. According to the present invention, it is possible to reduce experimental difficulties such as environmental variables and trial and error.;COPYRIGHT KIPO 2020