In-chain functionalized polymer induced assembly of nanoparticles: toward materials with tailored properties

We adopt a molecular dynamics simulation method to describe the self-assembly of nanoparticles in in-chain functionalized polymers. In such novel systems, the organization of nanoparticles is governed by the interplay of the intrinsic attractions between nanoparticles and the entropy of redistributing the functionalized polymers that are adsorbed on the nanoparticles. Our simulations also demonstrate that this approach to nanoparticle assembly enables considerable control for the creation of polymer nanocomposites with tailored properties. This work reports the self-assembly of nanoparticles in in-chain functionalized polymers, the origin of the self-assembled nanostructure formation, and the performances of the resulting polymer nanocomposites.