Molecular dynamics simulation on the interaction between single-walled carbon nanotubes and binaphthyl core-based chiral phenylene dendrimers

Single-walled carbon nanotubes (SWCNTs), which have a unique electronic structure, nanoscale diameter, high curvature, and extra-large surface area, are ideal for making a new class of nanocomposites. In this study, under the condensed phase optimized molecular potentials for atomistic simulation studies force field, classical molecular dynamics simulation is used to study the molecular interactions between SWCNTs and the molecules of binaphthyl core-based chiral phenylene dendrimers (G0–G2). The simulation results revealed that both G2 and G1 molecules have obvious attractive interactions with SWCNTs, and theoretically demonstrated the possibility of noncovalent functionalization of SWCNTs with chiral dendrimers. The influence of temperature on composites was also studied, and the results indicate that the interaction decreases strongly for SWCNTs@G1 and SWCNTs@G2 with increasing temperature. The possibility during real-world composite processing would create the desired structure bridges between nanotubes and chiral dendrimers, which can be used to produce nanocomposites such as highly sensitive as well as enantioselective fluorescent sensors.