Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 27: Poster: Soft Matter Dynamics / Glasses

CPP 27.8: Poster

Dienstag, 8. März 2016, 18:15–21:00, Poster B2

Molecular Dynamic Simulation and forcefield creation of Poly(3-hexylthiophene) for aggregation investigations — •Marie Kathrin Tritschel and Stephan Gekle — Universität Bayreuth

Poly(3-hexylthiophene) is a widely investigated polymer for light harvesting devices as it possesses comparably good performances due to its high charge carrier mobility.

Using molecular dynamics simulation we show that there is a temperature dependent aggregation between different polymer chains in agreement with corresponding spectroscopic experiments.

Additionally investigations of the ordering and the packing behaviour of the chains are performed in atomistic and coarse grained representations of the system.