Dresden 2014 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 19: Poster Session 1 (joint session with BP)

CPP 19.54: Poster

Dienstag, 1. April 2014, 09:30–13:00, P1

Molecular Dynamics of Perylene Bisimide and its Conformational States — •Manuel Hollfelder and Stephan Gekle — Biofluid Simulation and Modeling, Nachwuchsgruppe Theoretische Physik, Universität Bayreuth, Germany

Perylene bisimide dimers are a promising material for organic solar cells. Recent fluorescence experiments (Spreitler et al. Phys. Chem. Chem. Phys. (2012)) have shown evidence of three molecular states in the fluorescence spectrum. Here we use Molecular Dynamics to simulate perylene bisimide solvated in toluene and relate these three states to their three geometric conformations: A non stacked state "open" and two stacked states, where the aromatic rings are located on top of each other, which we call "para" and "anti". The stacked states are distinguished by the orientation of the perylene molecules with respect to the connection point of the alkane chain. We further investigate the stability of the three states and their transition dynamics. We find that the transition dynamics is strongly influenced by the surrounding solvent.