Design of polymer nanocomposites in solution by polymer functionalization

Polymer nanocomposites, materials combining polymers and inorganic components such as nanosized crystallites or nanoparticles have attracted significant attention in recent years. A successful strategy for designing polymer nanocomposites is polymer functionalization via attaching functional groups with specific affinity for the inorganic component. In this paper, a systematic investigation by molecular dynamics of polymer functionalization for design of composites combining nanosize crystallites with multiblock polymers in solution is presented. It is shown that functionalization is an example of active self-assembly, where the resulting polymer nanocomposite exhibits a different type of order than the original pure polymer system (without inorganic components). Optimal polymer architectures and concentrations are identified appropriate for different applications, alongside an in-depth analysis on the origin and stability of the resulting phases as well as its experimental implications.