Loop and Bridge Conformations of ABA Triblock Comb Copolymers: A Conformational Assessment for Molecular Composites

We computationally investigate the conformational behavior, “bridging” chain, between different the phase-separated domains vs “looping” chain on the same domain, for two chain architectures of ABA triblock copolymers, one with a linear architecture (L-TBC) and the other with comb architecture (C-TBC) at various segregation regimes using dissipative particle dynamics (DPD) simulations. The power-law relation between the bridge fraction (Φ) and the interaction parameter (χ) for C-TBC is found to be Φ ∼ χ^−1.6 in the vicinity of the order-disorder transition (χ_ODT), indicating a drastic conversion from the bridge to the loop conformation. When χ further increases, the bridge-loop conversions slow down to have the power law, Φ ∼ χ^−0.18, approaching the theoretical power law Φ ∼ χ^−1/9 predicted in the strong segregation limit. The conformational assessment conducted in the present study can provide a strategy of designing optimal material and processing conditions for triblock copolymer either with linear or comb architecture to be used for thermoplastic elastomer or molecular nanocomposites.