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Self-crimping of multi-chain polymers into carbon nanotubes

In this manuscript, the self-crimping process of multi-chain polystyrene into carbon nanotube was investigated by molecular dynamics simulation. The simulation displays that the multi-chain polystyrene arranged in parallel can self-crimp into carbon nanotube and form a helix configuration. The formation mechanism illustrates that both the van der Waals potential well and the π–π stacking interaction between polystyrene and carbon nanotube play a major role in the self-assemble process. Furthermore, some factors such as the chain number of polystyrene, the length of polymer, the diameter of carbon nanotube and the simulation temperature are also investigated. Moreover, different replaced polymers are exhibited, too. This theory research can provide valuable theoretical support for design and manufacture hybrid structures in the fields of advanced composite materials and functional devices.