Berlin 2015 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 56: Poster - Statistical Physics

DY 56.5: Poster

Donnerstag, 19. März 2015, 16:00–18:00, Poster A

Poly(3-hexylthiophene) (P3HT) Molecules Interacting with Au(001) Substrates — •Momchil Ivanov, Jonathan Gross, and Wolfhard Janke — Institut für Theoretische Physik, Universität Leipzig

One of the main objectives of this project is to gain, with the help of computer simulations, a better understanding of adsorption properties and recognition of surface patterns of macromolecules such as polymers and proteins when interacting with material surfaces and nanoparticles (external constraints), and of the interplay of these phenomena with polymer collapse, crystallization, aggregation and folding (internal constraints). This study reports on an approach to combine the experimental observation of polymer chain conformations adsorbed on a metal surface with coarse-grained Monte Carlo simulations. P3HT chains with a maximum length of 60 monomers were simulated in contact with an Au(001) surface and the end-to-end distance as well as the radius of gyration of the molecules were determined.