Self-Assembly of the AB/BC Diblock Copolymer Mixture Based on Hydrogen Bonding in a Selective Solvent: A Monte Carlo Study

Monte Carlo simulation was used to study the self-assembly of the AB/BC diblock copolymer mixture based on hydrogen bonding (H-bonding) in a selective solvent. The simulative results indicate that the self-assembled micelle structure is a function of the intensity of the associative interaction (epsilon(hb)) and the directional dependency (P-hb) of H-bonding, and the intrinsic repulsive interaction (epsilon(AC)) between A and C blocks. The Janus micelles, mixed micelles (micelles with a uniform mixing of different blocks in corona) and pure micelles (micelles with either AB or BC diblock copolymers) are obtained through the adjustment of epsilon(hb) and epsilon(AC). Moreover, the simulative results reveal that decreasing directional dependency (P-hb) and increasing H-bonding interaction (epsilon(hb)) has an equivalent effect on the micelle structure and H-bonding association for the AB/BC diblock copolymer mixture in a selective solvent.