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Confinement of carbon nanotube enabled multi-strand helices of polyacetylenes

Molecular dynamics simulations demonstrate that several polyacetylene (PA) chains can encapsulate and self-assemble into multi-stranded helical structures in confined inner space of carbon nanotubes (SWCNTs). The driving van der Waals force and curvature provided by the tube wall enable polymers to bend and spiral to maximize the π–π stacking area with the tube wall when filling the inside of the SWCNT. Structural forms and knitting patterns of multiple helices are influenced by the combined effect of the tube space, the number of PA chains and the temperature. The knitting pattern of a six-helix is unique and a knitted six-helix can exist steadily after removing the SWCNT while a two- to five-helix will recover intrinsic straight configurations.