In thermoplastic elastomers, the structure formation of hard and soft domains and the mechanical response to deformation remain vital areas of interest. To realize the coarse-grained molecular dynamics (CGMD) simulations of systems incorporating the difference in glass transition temperature Tg between domains, we studied AB diblock copolymers (di-BCPs) with asymmetric Lennard-Jones (LJ) parameters (the strength coefficient εLJ and cutoff length rc). For instance, hard and soft domains were realized by assigning the cutoff lengths of each segment to rc,(A,A) = 2.5 (high Tg) and rc,(B,B) = 1.5 (low Tg), respectively. To identify how the cutoff length rc,(B,B) corresponds to the strength coefficient ε(B,B) in the phase separation behavior against the fixed LJ parameters for the A block (rc,(A,A) = 2.5 and ε(A,A) = 1.0), we focused on lamellar structures in which the A and B blocks possess equal segment numbers. For the asymmetric cases with rc,(B,B) < rc,(A,A), we estimated the effective ε(B,B)' on the basis of the DA/DB ratio of the partial domain spacings. We confirmed that the scaling relations (D ∼ Δε1/6, D/N0.7 ∼ Δε, and D/N1/2 ∼ ΔεN) hold, where ε(A,A) = 1, Δε = ((1 + ε(B,B)')/2 – ε(A,B)), and N denotes the number of segments per AB di-BCP chain. Therefore, this work will provide valuable insights for guiding applied research on BCPs.
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