Molecular dynamics simulations of the graphene sheet aggregation in dodecane Academic Article uri icon


  • © 2017, Springer Science+Business Media Dordrecht. Molecular dynamics simulations are used to investigate the aggregation and behavior of two parallel graphene sheets (22.0–64.0 Å in length) in dodecane. The dodecane layer formed on the graphene surface leads to an energy barrier which slows the rate of the graphene aggregation process when the two sheets are totally separated by dodecane molecules. The graphene sheets aggregate in dodecane only when portions of one graphene sheet are in contact with another sheet. The aggregation rate depends on the combined structures of the two graphene sheets. The aggregation rate for two parallel graphene sheets in half contact with one another is constant since the relative sheet geometry and spacing are nearly constant in the transition region between sheets where dodecane molecules are being displaced during aggregation. The aggregation rate for partially overlapped graphene sheets becomes progressively slower as aggregation continues since the area not overlapped decreases as the aggregation proceeds.

altmetric score

  • 0.5

author list (cited authors)

  • Chen, S., Sun, S., Li, C., Pittman, C. U., Lacy, T. E., Hu, S., & Gwaltney, S. R.

citation count

  • 3

publication date

  • June 2017