Coarse-grained molecular simulation of self-assembly nanostructures of CTAB on nanoscale graphene

  • Liu S
  • Wu D
  • Yang X
  • 9


    Mendeley users who have this article in their library.
  • 3


    Citations of this article.


Coarse-grained molecular dynamics simulation has been performed to study the aggregated morphology of the cationic surfactant, cetyltrimethylammonium bromide (CTAB), adsorbed on nanoscale graphene surfaces. The CTAB surfactants can self-assemble on graphene to form various supramolecular morphologies and structures. The effect of packing density, thickness of graphene sheet and width of graphene nanoribbon on the CTAB-graphene self-assembly has been investigated. The buoyant densities of various graphene-CTAB assemblies were calculated, which increase with surfactant coverage and number of graphene layers. This result demonstrates that density gradient can be used to isolate graphenes with various layers. This simulation provides larger-scale microscopic insight into the supramolecular self-assembly nanostructures for the CTAB surfactants aggregated on graphene, which could be valuable to guide fabrication of graphene-based hybrid nanocomposites.

Author-supplied keywords

  • cetyltrimethylammonium bromide (CTAB)
  • coarse-grained
  • graphene
  • molecular simulation
  • self-assembly

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document


  • Shuyan Liu

  • Dan Wu

  • Xiaoning Yang

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free