Computer simulation of the fullerene- filled polyimide nanocomposites.

Atomistic molecular dynamics simulation of polyimide-based nanocomposites  filled  with fullerene  C60 or its derivative  PCBM have
been carried out on a microsecond time scale. The dynamical (nanofiller particles diffusion) and structural properties of the considered
systems were investigated.

It is shown that differences in the filler chemical structure does not affect significantly nanocomposites morphology. The nanofiller
particles mobility has been studied by evaluating mean-squared displacement (MSD) and van Hove correlation functions. A fullerene diffusion
in PI matrices reveals a nonclassical behavior and multipeak form of van Hove function that can be described by a jump diffusion mechanism.