A strategy of constructing hybrid polymer helices promoted by polyacetylene chains in carbon nanotube

Molecular dynamics simulations show that flexible polyethylene (PE) chains can be guided into helical structures rather than random distribution in confined interior of carbon nanotubes (CNTs) by introducing the polyacetylene (PA) chains. PA chain has proper stiffness and strong interaction with CNT wall, which makes it capable of activating and guiding the helical insertion of PE chain. The total potential energy and each energy component of the whole system during the helical process are recorded to reveal the cause and driving force of helical phenomenon of PA-PE chains. The diameter of CNTs can significantly influence the self-assembly process and the finally formed structures. Multiple PA and PE chains confined inside CNTs can also form multiple helical structures. In addition, the helical encapsulation of a PA chain and some other polymer chains with three-dimensional hydrogen bond or side-groups are also studied. The findings in this research provide a new strategy for designing and fabricating confined regular hybrid helical nanostructure inside CNT and eventually on their applications in extensive realms. Graphical abstract