Regensburg 2016 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 28: Poster: Computational Physics of Soft Matter

CPP 28.6: Poster

Tuesday, March 8, 2016, 18:15–21:00, Poster B2

Assessment of coarse-grained models of conjugated polymers: Poly(3-hexylthiophene) (P3HT) — •Christoph Scherer and Denis Andrienko — Max Planck Institute for Polymer Research, Mainz, Germany

P3HT is the 'fruit fly' of polymeric organic semiconductors. Its self-assembly into lamellar structures and phase-separation in P3HT:PCBM blends has recently been studied using various computer simulation techniques [1,2,3]. The accuracy of coarse-grained (CG) models was, however, never assessed. Here, (iterative) Boltzmann inversion and force-matching schemes are used to derive interaction potentials for the CG representation of the molecule. The resulting potentials are compared to the ones reported in Refs. [2,3] and are benchmarked against the stability of the crystalline molecular arrangements and the persistence length of a single chain in solvent. The perspective is to include many-body terms into the description of the non-bonded interactions and to implement them into the VOTCA package [4]. The extension of the non-bonded interactions to at least 3-body terms should improve the prediction of the alignment of the polymers as 2-body terms cannot capture the directionality of the Pi-Pi interactions between the thiophene rings of the polymer backbones.

[1] C. Poelking, et al., Adv. Polym. Sci.,265, 139-180, 2014

[2] K. N. Schwarz, et al., Nanoscale, 5, 2017-2027, 2013

[3] E. Jankowski, et al., Macromolecules, 46, 5775-5785, 2013

[4] V. Rühle, et al., J. Chem. Theory Comput., 5, 3211-3223, 2009