Molecular dynamics simulations of the polymer/amine functionalized single-walled carbon nanotubes interactions

Abstract

In this paper, the interactions of polymer chains with single-walled carbon nanotubes (SWCNTs) are studied. To this end, molecular dynamics (MD) simulations are used. The effects of functionalization factor type and weight percent, polymer type, nanotube diameter and randomness of functionalization are studied. Comparing the results for (7,7) and (12,12) single-walled carbon nanotubes, it is observed that increasing the nanotube diameter results in decreasing the difference between interaction energies of different polymers/functionalized single-walled carbon nanotubes systems. Besides, it is observed that mapped distribution of the CH 2 -NH 2 amines on the single-walled carbon nanotube surface has not significant effect on the polymer/functionalized nanotube interaction energies. It is seen that functionalization of nanotubes by NH 2 amine results in more strength polymer/nanotube interactions than CH 2 -NH 2 amine. © 2018