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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster Session I
CPP 15.32: Poster
Montag, 17. März 2025, 19:00–21:00, P4
Atomistic simulations of PEDOT:PSS — •Richard Schömig1,2, Annalena Riffelt2, and Alexander Schlaich1 — 1Institute for Atomistic Modeling of Materials in Aqueous Media, Hamburg University of Technology, Hamburg — 2SC SimTech, University of Stuttgart, Stuttgart
PEDOT:PSS is by far the best known conjugated polymer with a broad application in e.g. bioelectronics, energy storing devices or neuromorphic computing due to its electrolyte-dependent swelling behavior and extraordinary conductance in the doped (oxidized) state. However, the insolubility of its films once their dried hinders classic experimental studies, thus making molecular dynamics simulations an indispensable tool to understand its electronic and mechanical behavior on an atomic scale. Here, we employ different established force fields to study the influence of a set of parameters such as different water models, dissociation degrees, partial charges and simulation protocols on the structural changes and polymer physics by water uptake for both the PEDOT and the PSS part. We test the validity of these force fields by benchmarking them against ab-initio MD and experimental results.
Keywords: PEDOT:PSS; molecular dynamics; force fields; conjugate polymers; swelling