Molecular dynamics simulations of single-walled carbon nanotubes and polymers

In this study, molecular dynamics simulations were used to investigate the interfacial interactions between single-walled carbon (C) nanotubes (SWCNTs) and three different polymers – namely, polyacrylic acid, poly(methyl acrylate) and poly(methyl methacrylate). The results showed that the three different polymer chains could stabilize SWCNTs and then extend along the direction of SWCNTs. Among the three polymers, polyacrylic acid displayed the strongest interaction with SWCNTs, which was due to its having the highest interaction energy with SWCNTs. Furthermore, factors such as the initial angle between the three different polymer chains and nanotube axis and the length of the polymer were also investigated. The results displayed that the final structures and interaction energy were also different and the interaction energy increased with the increasing number of monomer. This research will be helpful in understanding the interfacial interactions between polymers and CNTs and will also lead to fabrication of high-performance polymer–CNT nanocomposites.