Microphase separation of diblock copolymer poly(styrene-b-isoprene): A dissipative particle dynamics simulation study.

Dissipative particle dynamics (DPD) simulations have been employed to study the microphase separation of the poly(styrene-b-isoprene) (PS-b-PI) diblock copolymer. The DPD model is constructed to match the physical description and structural properties of the PS-b-PI diblock copolymer. A coarse-grained force field has been developed for the diblock copolymer system in DPD simulations. The new force field contains bonded and nonbonded interaction terms, which are derived from atomistic molecular dynamics simulations and determined by fitting experimental data of the compressibility of water at room temperature and interfacial tension values, respectively. The morphologies of the PS-b-PI diblock copolymer system obtained from DPD simulations are in agreement with experimental observations as well as previous simulated results.