Polymer nanocomposites comprised of nanoscale fillers embedded in a polymer matrix are used in many applications, such as photovoltaics, photonics, and automobile parts, where their macroscopic properties are governed by the nanocomposite morphology. The composite morphology is controlled by the interactions of the nanoscale fillers and the polymer matrix. In this talk we present our recent molecular dynamics simulation work on AB diblock copolymer grafted nanoparticles in a matrix consisting of a blend of A and B homopolymers. Our simulations explain how the AB copolymer graft composition tunes the equilibrium location of the copolymer grafted particles in the matrix, i.e. within A or B domain versus the interface of A and B domains). For copolymer graft compositions where the grafted particles assemble at the interface between the two domains, the interfacial tension is reduced below that possible in analogous composites with bare ungrafted particles located at the interface. We calculate this drop in interfacial tension and in turn the compatibilizing effect of these copolymer grafted particles as function of increasing concentration of particles.

Molecular dynamics simulations of structure and effective interactions of diblock copolymer grafted nanoparticles in a homopolymer blend matrix

249th National Meeting (2015)

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