Monte Carlo Simulation of Polymer–Nanoparticle Composites

The structural formation of polymer–nanoparticle composites (PNC), which are also called polymer spherical brushes, is investigated by Monte Carlo simulations. Based on an osmotic model, the solid–liquid transition of PNC systems due to the steric effect between PNCs is studied by employing the Lindemann criterion and the Hansen–Verlet criterion. The phase diagram of PNC systems is also clarified by the free-energy analysis of the system. These results indicate the existence of PNC crystals with sufficiently high density and the large number of polymer chains per each particle.