Dresden 2020 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 49: Poster Session II

CPP 49.43: Poster

Tuesday, March 17, 2020, 14:00–16:00, P1A

Studying aggregation behavior of Conjugated Polyelectrolytes as a function of molecular weight for Poly(3-hexylthiophen-2,5-diyl) (P3HT) and Poly(6-(thiopene-3-yl)hexane-1-sulfonate) (PTHS) — •Sanwardhini Pantawane and Stephan Gekle — Biofluid Simulation and Modeling, Theoretische Physik VI, Universität Bayreuth, Bayreuth, Germany

Aggregation of π conjugated polymers like Poly(3-hexylthiophen-2,5-diyl) (P3HT) and the improved P3HT substitute - Poly(6-(thiopene-3-yl)hexane-1-sulfonate) (PTHS) is important for their performance in optoelectronic devices. It is experimentally observed that the red shift in the UV-vis spectra with increasing molecular weight is much stronger for PTHS than for P3HT, even though both molecules are structurally very similar. To understand this, we prepared different polymer chains of P3HT and PTHS starting with 13 monomers each, as was done in the experimental studies, and carry out molecular dynamics simulation in water and sodium ions, to correlate the fluorescence spectra with difference in the aggregation conformation as a function of the polymer's molecular weight. We perform free energy calculations to pull the end rings of the polymer towards each other and investigate their potential of mean force (PMF). This study gives us an insight about the folding probability of the P3HT and PTHS chains with varying lengths.