Effects of packing geometry upon the aggregation morphology of sodium cholate on the surface of carbon nanotubes

The superior geometry and mechanical properties of Carbon Nanotubes (CNTs) make CNTcomposite very attractive. Surfactants are normally used to uniformly disperse CNTs in the composite matrix.Molecular Mechanics simulations are conducted to investigate the interaction between the surfactant SodiumCholate (SC) and a Single-Walled Carbon Nanotube (SWCNT). The results indicate that morphology with SClying flatly on the SWCNT surface produces stronger attraction than SC aggregation with hemi-cylindricaland cylindrical shape. The attraction between individual SC and the SWCNT decreases as the surface density(number of SC per unit area of SWCNT surface) increases. Optimum packing surface densities for parallel,hemi-cylindrical and cylindrical aggregation are found to be 2.0, 3.4 and 6.7 molecules / nm2, respectively,which correspond to surfactant/CNT mass ratio around 2, 3.0 and 6.5, respectively.