Regensburg 2019 – wissenschaftliches Programm
CPP 1: Focus: Morphology of Complex Polymer Mesophases: From Experiment to Modelling - organized by Kostas Daoulas and Volker Abetz
CPP 1.5: Hauptvortrag
Montag, 1. April 2019, 11:30–12:00, H14
Conjugated polymers: linking mesoscopic morphology and charge transport — •Denis Andrienko — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
We first discuss the complex relation between processing, polymorphism, and structure formation in several conjugated polymers: P3HT,1 PCPDTBT,2 and PBTTT.3 Their mesoscopic morphology, as elucidated by combining various experimental and atomistic simulation techniques, is used to explain particular features of charge carrier mobility.6 We then assess various strategies for in silico prediction of morphologies and electronic properties of conjugated polymers, starting solely from the chemical structure.4,5 Though it is too optimistic to say that we are approaching a true bottom-up multiscale modeling of conjugated polymers, the benefits from using computer simulations to complement experimental results are obvious.
1 C. Poelking, D. Andrienko, Macromolecules, 46, 8941, 2013.
2 F. Fischer, G. Schulz, D. Trefz, A. Melnyk, M. Brinkmann, D. Andrienko, S. Ludwigs, Macromolecules, 50, 1402, 2017.
3 A. Melnyk, M. Junk, M. McGehee, B. Chmelka, M. R. Hansen, D. Andrienko, J. Phys. Chem. Lett., 8, 4155, 2017.
4 C. Scherer, D. Andrienko, Eur. Phys. J. Spec. Top., 225, 1441, 2016.
5 P. Gemuenden, C. Poelking, K. Kremer, K. Daoulas, D. Andrienko, Macromol. Rapid Commun., 36, 1047, 2015.
6 Sh. Ye, L. Janasz, W. Zajaczkowski, J. G. Manion, A. Mondal, T. Marszalek, D. Andrienko, K. Muellen, W. Pisula, D. S. Seferos, Macromol. Rapid Commun., 1800596, 2018