Aggregation-Dispersion Transition for Nanoparticles in Semiflexible Ring Polymer Nanocomposite Melts.

By employing molecular dynamics simulations, we explored the conformation transition of nanoparticles (NPs) in semiflexible ring polymer nanocomposite melts. A novel aggregation-dispersion transition for NPs in ring polymer nanocomposites occurs when the bending energy of ring chains increases. The conformations of flexible ring chains near NPs are radial distribution, and the entropic depletion interactions between a pair of NPs in flexible ring polymer nanocomposite melts are attractive, however, the rod-like ring chains wrap around the NPs and the entropic depletion interactions between NPs in rod-like ring polymer melts are repulsive. The aggregation-dispersion transition for NPs induced by chain topology in polymer nanocomposites can provide a new access to achieve miscibility in producing high-performance polymer-nanoparticle composites by simply varying the topological structure of polymers.