Hybrid particle-field simulations of polymer nanocomposites.

We present a theoretical framework and computer simulation methodology for investigating the equilibrium structure and properties of mesostructured polymeric fluids with embedded colloids or nanoparticles. The method is based on a field-theoretic description of the fluid in which particle coordinates and chemical potential field variables are simultaneously updated. The fluid model can contain polymers of arbitrary chemical and architectural complexity, along with particles of all shapes, sizes, and surface treatments. Simulation results are compared with experiments conducted on polystyrene (PS)-functionalized Au nanoparticles in a PS-P2VP diblock copolymer melt.