Molecular dynamic study of heterocyclic compounds and carbon nanotube

This manuscript uses molecular dynamics simulations to research the self-assembly process between heterocyclic compounds and carbon nanotubes. These results show that multiple polybenzothiazole chains self-curl into the interior of carbon nanotube to form a perfect helical structure. The main driving forces are van der Waals forces and π–π stacking interaction between polybenzothiazol chains and carbon nanotube. The impact of variables on final configuration of the composites, including polymer chains number, carbon nanotube diameter, polymer length, polybenzothiazole chain position and temperature, were also examined. Theoretical support for hybrid structure design and manufacturing in the realm of functional devices and advanced composites will be greatly enhanced by these results.