A study on effects of stone–thrower–wales defective carbon nanotubes on glass transition temperature of polymer composites using molecular dynamics simulations

Abstract The effects of Stone–Thrower–Wales defective carbon nanotubes on the glass transition temperature of polymer composites were investigated by molecular dynamics simulations. The simulation results indicated that the glass transition temperature of the polymer composites can be efficiently increased by the introduction of Stone–Thrower–Wales defects on the surface of the carbon nanotubes. It was also found that the glass transition temperature of the polymer composites increased with an increase in the number of defects. To understand the inherent mechanism of these effects, the interfacial interaction energy, radial distribution function, and density distributions in the reinforcing region between the defective carbon nanotubes and the polymer matrix were investigated.