Self-assembly of rod-coil diblock copolymer-nanoparticle composites in thin films: dissipative particle dynamics

In this study, the assembled structures of rod-coil diblock copolymer and nanoparticle blends were studied via dissipative particle dynamics (DPD). Thin films were composed of soft confinement DPD fluid beads and the fluctuating film structure was maintained during the simulation process. Analysis of the position of nanoparticles was done in the smectic lamellar phase of the rod-coil polymer matrix, and density distributions of rods, coils, and nanoparticles were obtained as functions of the size of the nanoparticle and the DPD repulsion constant between the rod and the nanoparticle. The distribution of nanoparticles was explained by using the concept of translational entropy of nanoparticles, stretching energy of the polymer chain, relative repulsion enthalpy of nanoparticles to rods or coils, and the effect of the liquid crystalline rod. The assembled structures of rod-coil diblock copolymer and nanoparticle (NP) blends were studied via dissipative particle dynamics (DPD). Under soft confinement, the effect of NP size and DPD repulsion constant on density distribution was analyzed.