Mechanical Properties and Reinforcement Mechanisms of Carbon Nanotube Composites with Amine Functional Groups Based on Molecular Dynamics

This study successfully used the concept of molecular dynamics to explore multi-walled carbon nanotubes (MWNTs) with amine functional groups and subsequently applied these to macromolecular materials to construct a novel MWCNT-reinforced macromolecular composite. Nanoscale tensile simulations were performed to examine the reinforcing phenomena of the nanocomposite composed of functional group-based MWNTs and subsequently explore the reinforcement mechanisms involved. The reinforcement mechanism of a nanocomposite made only of MWNTs and macromolecular materials stems from the interfacial energy between the MWNTs and macromolecular material. The interfacial energy is supplied by the Van der Waals force between the MWNTs and macromolecules and is considered a physical bond. By contrast, the interfacial energy between the novel macromolecular composite with amine functional groups was supplied by the chemical bond between the functional groups on the surface of the MWNTs and macromolecular materials. The interfacial binding force of a chemical bond is stronger than that of a physical bond. Therefore, a nanocomposite composed of functional group-based MWNTs can provide greater strength. (paper)