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Abstract
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 (ϵ(AC)/ϵ(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 ϵ(AC)/ϵ(AB) is beneficial to the formation of a “loop” configuration, whereas, larger ϵ(AC)/ϵ(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.
Acknowledgements
This work is supported by the National Natural Science Foundation of China (Projects No. 20606010, 20490204), E-Institute of Shanghai High Institution Grid (No.200303) and Shanghai Municipal Science and Technology Commission of China (No.05DJ14002).