SKM 2023 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 2: Modeling and Simulation of Soft Matter I

CPP 2.6: Talk

Monday, March 27, 2023, 11:00–11:15, MER 02

Multiscale Simulation Framework for the electromechanical behavior of PEDOT:PSS — Steffen Kampmann¹, Alexander Croy², •Arezoo Dianat¹, and Gianaurelio Cuniberti¹ — ¹Chair of Materials Science and Nanotechnology, Faculty of Mechanical Science and Engineering, TU Dresden, Dresden , Germany — ²Chair of Theoretical Chemistry, Faculty of Chemistry and Earth Sciences, Friedrich Schiller University Jena, Jena , Germany

Functional mechanically resilient polymer films, such as poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS), play an important role for strain gauges or organic light-emitting diode displays [1-3]. Typically, the respective material behavior results from an interplay of mechanisms across multiple scales. The modeling and simulation workflow presented here enables the generation of disordered polymers and the linking of their mechanical and their electronic properties from the atomistic to the microscopic scale. In particular, we focus on the relationship between deformation and conductivity by combining density functional tight binding calculations, molecular dynamics simulations, and finite element calculations. The in-situ processing, evaluation as well as the exchange of the generated data across the simulation methods is performed using a Python framework which provides a computationally efficient assessment of material properties at different scales. Exemplarily, we present results for a strain gauge based on PEDOT:PSS. [1] R. Luo, et al., Progress in Organic Coatings, 162, 106593 (2022) [2] M. Cinquino et al., JS: AMD, 7, 1,100394 (2022) [3] L. Liu, et al., Organic Electronics, 89, 106047 (2021)