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

Abstract 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. When blocking, PP chain can induce the stiff PA chain into helix. The contributions of system energy including individual energy component and charge distribution to helical self-assembly are discussed to further explain the condition, driving force and mechanism. The diameter of SWCNT, temperature and initial inserting distance have a significant influence 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. The findings establish both a conceptual approach and theoretical foundations for the precise synthesis of regular helical polymer architectures, paving a way for developing advanced functional nanodevices.