Simulation Studies of Morphological Diversity in Graft-Linear Block Copolymers(BCPs)
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초록
내용
Linear BCPs are renowned for forming well-defined microstructures, accurately predicted by theoretical studies. However, subtle modifications in chain structure or the addition of different species can diversify the possible phases, underscoring the need for numerical approaches for prediction. Here, we investigated the phase behaviors of graft-linear polymers where side chains are grafted onto a minor block of asymmetric sphere-forming linear BCPs. Using coarse-grained Monte Carlo simulations, we systematically varied the grafting density of side chains and the interaction strengths between polymers. Aligns with experimental observations, we identified transitions across cylindrical, lamellar, and notably, honeycomb structures not typically observed in simple BCPs, as well as an inverted cylindrical. Furthermore, our analysis of chain conformations and local stress distribution strengthens our understanding of the thermodynamic forces driving phase behavior at the molecular level.