Helical self-assembly of poly(p-phenylene)-polyacetylene copolymer inside carbon nanotubes

The helical insertion behavior of block poly(p-phenylene)-polyacetylene (PP-PA) copolymer into single-walled carbon nanotube (SWCNT) is researched by molecular dynamics simulations. The contribution of system energy and each energy component to the helical self-assembly is discussed to further explain the condition, driving force and mechanism. The SWCNT diameter, temperature and initial inserting distance have a great impact on the nanostructure configuration. A helical structure emerges when PP-PA chain is encapsulated within SWCNT with diameter ranging between approximately 18.98 Å and 32.54 Å and temperature is below 600 K. This work provides a new research idea and theoretical basis for the controllable fabrication of regular helical polymers and related functional nanodevices.