• 文献标题:   Dynamic exfoliation of graphene in various solvents: All-atom molecular simulations
  • 文献类型:   Article
  • 作  者:   CHEN SH, LI QJ, HE D, LIU YL, WANG L, WANG MS
  • 作者关键词:   exfoliation proces, graphene, solvent, external force, molecular dynamics simulation
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614 EI 1873-4448
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1016/j.cplett.2022.139900 EA JUL 2022
  • 出版年:   2022

▎ 摘  要

Dynamic exfoliation processes of two graphene sheets in ten solvents are investigated by applying external force using molecular dynamics simulations. The behavior of graphene, the interaction energy of system and the mobility of solvent molecules are analyzed to study the graphene parallel exfoliation process and the effects of the solvents on it. Solvent molecules affect the "starting force" under which the graphene sheets start to exfoliate. After the graphene starts to separate, the mobility of solvent molecules also has great effects on the graphene exfoliation. The "starting force" of perpendicular exfoliation is larger than that of the parallel exfoliation.