Predicting the morphology of nanostructured composites

The mixing of microphase-separating diblock copolymers and nanoparticles can lead to the self-assembly of organic/inorganic hybrid materials that are spatially organized on the nanometer length scale. There is a considerable challenge in modeling such systems since the appropriate theories must capture not only the formation of the diblock mesophases but also the copolymer–particle and particle–particle interactions, which can affect the ultimate structure of the material. Recently, a theoretical approach has been developed to describe the behavior of diblock/particle mixtures and predict the equilibrium morphology of the resulting composites. The approach, which combines self-consistent field and density functional theories, can facilitate the design of hybrid materials with the desired morphology for novel opto-electronic devices, separation membranes and catalysts.