Micro-phase separation and configuration of ABC triblock copolymer in ultra-thin film by Monte Carlo simulation

A Monte Carlo simulation using the bond fluctuation and cavity diffusion algorithms was adopted to investigate the micro-phase separation of ABC triblock copolymer in ultra-thin film on simple cubic lattice. Simulations reveal that the morphologies of ABC copolymer films are dependent on not only the volume fraction of the middle block B (f _B) but also on the ratio of interaction between different kinds of blocks (?_(AC)/?_(AB)). As for the molecular orientation, the copolymers stretch parallel to the flat surface at lower f _B, but tend to align perpendicularly along z direction at higher f _B. Furthermore, the chain configuration was discussed in detail. Smaller ?_(AC)/?_(AB) is beneficial to the formation of a “loop” configuration, whereas, larger ?_(AC)/?_(AB) would result in a “bridge” configuration of ABC triblock copolymer chains. The formation of micro-phase structures was illustrated intuitively by the molecular orientation and the chain configuration.