A few approaches have been proposed for the incorporation of nanoparticles into the preferred domain of block copolymers in a selective, well-ordered fashion. Since the ultimate properties of the final nanostructured material will strongly depend upon the degree of dispersion and ordering of the particles in the polymer matrix, tailoring nanoparticles into arrays in a geometrically well-defined macromolecular phase will provide endless and exciting new possibilities on the materials front. Thus, a detailed understanding of the effects of the molecular properties of block copolymers and nanoparticles on the self-assembled structures of the corresponding nanocomposites is essential to develop strategies to fabricate new composites with unique structural and functional properties.
To gain a better insight into the thermodynamic aspects of organizing nanoparticles in ordered microphase-separated domains, in this work we focused on the distribution of nanoparticles of different coverage, shape and volume fraction in diverse morphologies of a diblock copolymer by large-scale three-dimensional dissipative particle dynamics (DPD) simulations. As a further aspect of novelty, in the framework of the DPD interaction parameters were derived from lower scale simulations, i.e., atomistic molecular dynamics, according to an original mapping procedure and in the framework of our well-known multiscale computational approach. In order to compare our results with experimental information, we considered a composite system made up by poly(styrene-b-2vinylpiridine) (PS-PVP) and gold nanoparticles.