Nanoparticle Diffusion in Polymer Nanocomposites

Studies on Polymer Nanocomposites (PNCs) have increased prominently over the past few decades because of their enhanced properties compared to their near counterpart. Using molecular dynamics simulations we investigated the diffusivity of nanoparticles in polymer nanocomposites containing blends of polymer grafted and bare nanoparticles. Our results indicate that presence of bare particles in the melt significantly affects the dynamics of polymer-grafted nanoparticles and the change is sensitive not only to grafting density and polymer backbone rigidity but also on the mutual interactions between the two types of nanoparticles. The enhancement in the diffusivity of polymer-grafted nanoparticles is in part due to the coverage of the particle core by smaller ‘bare’ particles.