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(a) IDT-BT torsional angle distribution for different models and the Boltzmann distribution based on the DFT-driven potential at 500 K. MD distributions are obtained from ΦIDT-BT of all IDT-BT pairs in the polymer chains during 5 ns of the 500 K part of the last annealing cycle. (b) Simulated X-ray scattering patterns of three polymer models. (c) Experimental GIWAXS in-plane X-ray scattering pattern.
