A molecular dynamics simulation to investigate the thermal properties of SWCNT/poly(phenylenesulfone) nanocomposites

An equilibrium molecular dynamics simulation is applied to investigate the thermal properties of a single- walled carbon nanotube/poly(phenylenesulfone) as nano- composite material. Cohesive energy density and the Hil- debrand solubility parameter of pure poly (phenylenesulfone) and nanocomposite are calculated to compare the thermal analysis of them. The results indicate that carbon nanotube/poly(phenylenesulfone) nanocom- posites are thermally stable than pure poly(phenylenesulf- one); however, poly(phenylenesulfone) is a thermally stable polymer. This means carbon nanotube can further improve thermal properties of thermally stable polymer.