Coarse-Grained Simulations of Rod-Coil-Rod Block Copolymers in a Coil-Selective Solvent

The self-assembly of amphiphilic polymers provides a versatile method for designing nanostructured materials. In this work, we use dissipative particle dynamics (DPD) to investigate the self-assembly of rod-coil-rod copolymers in a coil-selective solvent, focusing on the effects of polymer composition, concentration, and segment flexibility. Our simulations reveal that at low rod compositions, copolymers form micelles at low concentrations and transition to networks as concentration increases. Higher rod compositions lead to cylindrical micelles and membrane structures. We also find that segment flexibility suppresses tactoid formation and promotes more relaxed networks. Notably, the rigidity of the rod segments promotes bridging chains at smaller concentrations, potentially enhancing mechanical and optical properties of physical gels generated by these block copolymers.