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CPP 96.5: Vortrag
Donnerstag, 19. März 2020, 16:00–16:15, ZEU 260
Ordered phases of (A1-D-A2)n polymers: What can we learn from simulations? — Deyan Raychev1,2, Gotthard Seifert2,3, Jens-Uwe Sommer1,2,4, and •Olga Guskova1,2 — 1IPF Dresden — 2DCMS, TU Dresden — 3Theoretische Chemie, TU Dresden — 4Institut für Theoretische Physik, TU Dresden
The lamellar morphologies of (A1-D-A2)n polymers consisting of diketopyrrolopyrrole (A1 with linear or branched alkyls) and benzothiadiazole (A2) acceptor units linked together via aromatic donor (D, thiophene or furan) are studied using a combination of DFT and MD simulations . We show that the morphology of the macromolecular arrays is very sensitive to the branching of the alkyl substituents of DPP cores and to D type. They affect not only the planarity of the conjugated macromolecules but also cause various π-π stacking distances and lamellar intervals in the ordered phases of polymers. The next results are related to the stacking motifs of the conjugated copolymers. We conclude that the samples with linear side chains have segregated stacking motif, in which acceptor units and donors build their own columns. On the contrary, branched alkyls lead often to defective structures and irregular stacking.
This work is funded by the European Regional Development Fund and the Free State of Saxony via the European Social Fund project 100231947 (Young Investigators Group - Computer Simulations for Materials Design "CoSiMa").
 D. Raychev, et al. Macromolecules, 2019, 52 (3) 904.