Interfacial layering and orientation ordering of ionic liquid around single-walled carbon nanotube: a molecular dynamics study.

Single-walled carbon nanotubes (SWNTs) tend to aggregate to heavily tangled bundles due to the strong van der Waals attraction. Ionic liquids (ILs) are a kind of newly proposed solvents in which SWNT can be physically well dispersed. In this article, the cylindrical interface has been investigated by molecular dynamics simulation between IL of 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim][BF4]) and an infinite long armchair (6,6) SWNT. The highly ordered structure of the cations and anions is elucidated by the simulation results. Two evident dense layers are found for both the cations and anions along the surface normal direction of the SWNT. In addition, we have observed two different orientation patterns of the cations in the first layer. In sublayer 1A, which is the nearest to the surface, the imidazolium rings of the cations prefer to be parallel to the surface, with a slight tilt angle less than 15°. In sublayer 1B, they tend to be perpendicular to the surface, with their butyl chains appearing in sublayer 1A. The [BF4]− anions are found to cling to the nanotube surface with three fluoride atoms, also indicating a highly ordered orientation. The simulation results in this work provide a clue to understand the stabilisation and dispersion of SWNT bundles in ILs. [ABSTRACT FROM AUTHOR]