Investigation of molecular interactions between (10, 10) single-walled nanotube and Epon 862 resin/DETDA curing agent molecules

Single-walled nanotubes (SWNTs) are considered a promising reinforcement material for the next generation of high-performance structural and multifunctional composites. Unlike conventional fibrous reinforcement materials, SWNTs have a unique electronic structure, nanoscale diameter, high curvature and extra-large surface area, which lead to different wetting behaviors in the processing of SWNT–epoxy nanocomposites. In this research, molecular dynamics (MD) simulations were used to study the molecular interactions between molecules of (10, 10) SWNT and Epon 862 resin and EPI-CURE curing agent W, which primarily consists of diethyltoluenediamine (DETDA). The results show that both molecules of the resin and the curing agent have attractive intercalations with (10, 10) SWNTs. The interaction energy of the molecular system is provided in the study. The results show that the aromatic ring structures of both Epon 862/DETDA molecules try to align the aromatic ring planes toward the SWNT surface and wrap around it. Good wetting properties between (10, 10) SWNT and Epon 862 resin/DETDA agent can be expected based on the MD simulation results. The filling of an Epon 862 resin molecule into a (10, 10) SWNT was also investigated. This result theoretically demonstrated the possibility of the complex resin molecules filling the tube. The possible extension of resin cross-link networks into SWNT cavities can be used to structurally bridge the SWNTs and resin structures to significantly improve the load transfer between them when short SWNTs with openings are used to produce nanocomposites.