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Keywords:

  • carbon nanotubes;
  • micelles;
  • self-assembly;
  • simulations;
  • surfactants

Graphical Abstract

Thumbnail image of graphical abstract

A simple model based on hydrophobic and hydrophilic forces is used to investigate the molecular dynamics that lead to the supramolecular self-assembly of surfactants around carbon nanotubes (CNTs). The effects of the concentration and the structure of surfactants are explored. The bead-based mesoscopic description spontaneously develops the several micellar morphologies that are known to wrap and solvate CNTs (see image).

Abstract

This work uses a simple model based on hydrophobic and hydrophilic forces to investigate the molecular dynamics that lead to the supramolecular self-assembly of surfactants around carbon nanotubes (CNTs). The effects of the concentration and the structure of surfactants are explored. The bead-based mesoscopic description spontaneously develops the several micellar morphologies that are known to wrap and solvate CNTs.