Miscibility and nanoparticle diffusion in ionic nanocomposites

Abstract

We investigate the effect of various spherical nanoparticles in a polymer matrix on dispersion, chain dimensions and entanglements for ionic nanocomposites at dilute and high nanoparticle loading by means of molecular dynamics simulations. The nanoparticle dispersion can be achieved in oligomer matrices due to the presence of electrostatic interactions. We show that the overall configuration of ionic oligomer chains, as characterized by their radii of gyration, can be perturbed at dilute nanoparticle loading by the presence of charged nanoparticles. In addition, the nanoparticle's diffusivity is reduced due to the electrostatic interactions, in comparison to conventional nanocomposites where the electrostatic interaction is absent. The charged nanoparticles are found to move by a hopping mechanism.