Polymerization-induced self-assembly of side-chain liquid crystalline copolymers by dissipative particle dynamics simulation

Side-chain liquid crystal copolymers can self-assemble into dispersed assemblies effectively with the polymerization-induced self-assembly (PISA) technique. However, the synergy of polymerization and self-assembly result in undefined self-assembly behavior and polymerization kinetics. We explored the PISA behavior of side-chain liquid crystal copolymers in selective solvents by combining dissipative particle dynamics simulation and a probability-based reaction model. It was found that the morphologies of assemblies depend on the PISA time, copolymer concentrations, and various structural parameters. The polymerization exhibits three stages with different reaction constants during the PISA, achieving low polydispersity of the produced copolymers. The comparison with experiments demonstrated that the simulation could capture the essential characteristics of PISA. This study can help fundamentally understand the PISA behavior of side-chain liquid crystal copolymers. [Display omitted] •The polymerization in PISA exhibits three stages with different reaction constants.•The lower dispersity of polymers is achieved in PISA.•The SCLCPs produced in PISA form multicompartment assemblies.