Radial Collapse and Elasticity of Single-Walled Carbon Nanotubes Filled with Polymer Molecular

The radial collapse and elasticity of SWNTs filled with polymer were investigated using molecular dynamics (MD) and molecular mechanics (MM) simulations. The filling process of polymer inside singled-walled CNTs (SWNTs) was studied in detail. The pi-pi stacking interaction between polymer and SWNT and the rigidity of polymers affect the polymer filling and its morphology inside SWNT. The rigid polymer behaves the spiral structure inside the SWNT; semi-flexible polymer demonstrates S-type distribution inside SWNT; flexible polymer can fill the SWNT, but be disordered inside SWNT. Moreover, it is found that the polymer filling can effectively enhance the radial collapse of SWNTs. For. example, the collapse pressure of SWNT (16,16) filled by poly(ethylene) is more than 3 times higher than that of SWNT (16, 16). The rigidity and aromatic ring of polymer may have some influence on radial elasticity of SWNT. Due to the excellent resistance to high pressure of SWNTs filled with polymer, it can be used as a skeleton of high load composites.