Molecular dynamics simulation of thermal and mechanical properties of polyimide-carbon-nanotube composites

An aromatic polyimide and its mixture with randomly distributed carbon nanotubes are simulated by using molecular dynamics, repeated energy minimization and cooling processes. The glass transition temperatures are identified through volume-temperature curves. Stress-strain curves, Young’s moduli, volumes and Poisson ratios at different temperatures are computed at different temperatures. It is demonstrated that the carbon nanotube reduces the softening effects of temperature on mechanical properties and increases the ability to resist deformation.