Two-dimensional Monte Carlo simulations of coarse-grained poly(3-hexylthiophene) (P3HT) adsorbed on striped
Nicolai Oberthür1, Jonathan Gross1, Wolfhard Janke1
1Institut für Theoretische Physik, Universität Leipzig, Postfach 100 920, 04009 Leipzig, Germany.
Abstract:
We investigate the structural phases of single poly(3-hexylthiophene) (P3HT) polymers that are adsorbed on a two-dimensional substrate with a striped pattern. We use a coarse-grained representation of the polymer and sophisticated Monte Carlo techniques such as a parallelized replica exchange scheme and local as well as non-local updates to the polymer's configuration. From peaks in the canonically derived observables, it is possible to obtain structural phase diagrams for varying substrate parameters. We find that the shape of the stripe pattern has a substantial effect on the obtained configurations of the polymer and can be tailored to promote either more stretched out or more compact configurations. In the compact phases, we observe different structural motifs, such as hairpins, double-hairpins, and interlocking "zipper" states.
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