MOLECULAR DYNAMICS SIMULATION OFMOLECULAR INTERACTIONS BETWEEN SWNT ANDEPOXY RESIN MOLECULES OF NANOCOMPOSITEPROCESSING

摘要

In the processing of nanotube-reinforced composites, nanotube-resinwetting/impregnation and interfacial bonding will happen at the nanoscale or molecular level.Understanding these interactions is crucial for nanoscale processing modeling and resin matrixselection in developing single-walled nanotube (SWNT)/polymer composites. In this research,molecular dynamics (MD) simulation technique was employed to reveal the molecularinteractions between (10,10) SWNTs and two epoxy resin matrices during the wetting orimpregnation in composite processing. The two resin systems studied were Epon 862 resin/EPICUREW curing agent and DGEBA (diglycidylether of bisphenol A) resin/diethylenetriamine(DETA) curing agent. The simulation results revealed that all molecules of the selected resins andcuring agents had a tendency to stretch and wrap around the SWNT surfaces, which indicatedpossible good tube/resin bonding in the resultant nanocomposites. MD simulation of SWNTpullout from cured Epon 862 resin/EPI-CURE W matrix was also conducted. The interfacialshear strength is as high as 75MPa based on the interaction energy calculated from the pulloutsimulation. Nanostructures of SWNT/Epon 862 composites were also observed and comparedwith the MD simulation results in the research.