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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Poster II

CPP 21.26: Poster

Tuesday, March 19, 2024, 18:00–20:00, Poster E

Atomistic Simulations of Conjugated Polymers - A Bottom-up approach — •Richard Schömig and Alexander Schlaich — SC Simtech, University of Stuttgart, Germany

Conjugated polymers show remarkable properties due to their semi-conducting nature and their swelling behaviour in contact with an electrolyte, making them promising materials for next-generation sensors, artificial muscles, artificial synapses or for neuromorphic computing. Their complex band-structure combined with the fine details of doping requires a careful treatment of the electronic structure problem, making computational access to the mechanic response and the swelling dynamics infeasible. On the other hand, established coarse-graining approaches and classical polymer theory will miss important details that characterize the system's response and dynamics. Here, we develop atomistic simulation approaches for the adsorption, swelling, and transport behaviour by means of molecular dynamics simulations. We benchmark our approach against the experimental mechanic behaviour.

Keywords: atomistic molecular dynamics; semi-conducting conjugated polymer; pedot; polyelectrolyte; ionic/electronic transport