Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 42: Focus: Multiscale Simulations for Soft Matter: The Challenge of Dynamics (joint session CPP/DY, organized by CPP)

CPP 42.4: Vortrag

Mittwoch, 9. März 2016, 15:45–16:00, H51

Comparing atomistic and coarse-grained simulations of P3HT — •Jonathan Gross, Momchil Ivanov, and Wolfhard Janke — ITP Uni Leipzig

Poly(3-hexylthiophene) (P3HT) is a key material used in organic photovoltaics (OPVs). In this study we assess the validity of two coarse-grained models of P3HT. We compare coarse-grained Monte Carlo simulations to fully atomistic molecular dynamics simulations. Structural properties of single polymer chains of short to medium lengths are compared between the three representations.