Polymer dynamics and nanoparticle diffusion in nanocomposites*

Nanoparticle and polymer dynamics in nanocomposites containing spherical and rod-like nanoparticles were investigated by means of molecular dynamics simulations. We show that the polymer diffusivity decreases with spherical nanoparticle concentration due to an increase of the interfacial area created by nanoparticles, and that small sized nanoparticles can diffuse much faster than that predicted from the Stokes-Einstein relation in the dilute regime¹. We show that the spherical nanoparticle diffusivity decreases at higher nanoparticle concntration due to nanoparticle–polymer interface. We also show how nanorod diffusion from our MD simulations compares with theoretical predictions.

1. Karatrantos et al, J. Chem Phys, 146, 203331 (2017).