Theoretical simulations of nanostructures self-assembled from copolymer systems

Copolymer systems can self-assemble into diverse nanostructures, which have gained significant attention because of their diverse and expanding range of practical applications, such as in microelectronic materials, optics and optoelectronics. Theoretical simulations offer a useful approach for the investigation of the evolution and formation of nanostructures and for determining their structure–property relationships. In this article, we highlight notable recent advances in simulation investigations of the nanostructures formed by the self-assembly of linear and nonlinear copolymers. We then focus on the theoretical simulations of the structure–property relationships of copolymer systems. The relationship between the nanostructures and their functional properties, including photovoltaic, optical and mechanical properties, is emphasized. Finally, we suggest directions for the further development of nanostructures formed by copolymer systems, especially regarding theoretical simulations of these systems. In addition, taking full advantage of the nanostructural feature, promising applications are suggested.