Carbon nanotube/detergent interactions via coarse-grained molecular dynamics.

Detergent interactions with carbon nanotubes are of potential importance in a number of bionanotechnology applications. We investigate the interaction of lysophospholipids with single-walled carbon nanotubes via coarse-grained molecular dynamics. We present compelling evidence that the mechanism of adsorption of these detergents onto a carbon nanotube is dependent upon detergent concentration. Furthermore, the chirality of the carbon nanotube influences the detergent wrapping angle for low detergent concentration. These findings advance our understanding of the mechanism of carbon nanotube solubilization via detergent molecules.