Berlin 2024 – scientific programme
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DS: Fachverband Dünne Schichten
DS 3: Layer Properties
DS 3.7: Talk
Monday, March 18, 2024, 17:15–17:30, A 053
Multiscale Simulation Framework for Functional Polymers — •Steffen Kampmann1, Alexander Croy2, Arezoo Dianat1, and Gianaurelio Cuniberti1,3 — 1Institute for Materials Science and Max Bergmann Center for Biomaterials, TU Dresden, Dresden, Germany — 2Chair of Theoretical Chemistry, Institute of Physical Chemistry, Friedrich Schiller University Jena, Jena, Germany — 3Dresden Center for Computational Materials Science (DCMS), TU Dresden, Dresden, Germany
Functional mechanically resilient polymer films, such as films of poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS), play an important role for strain gauges or organic light-emitting diode (OLED) displays [1-2]. The modeling and simulation workflow presented here enables the generation of disordered polymers and the linking of the mechanical and electronic properties from the atomistic to the microscopic size scale. Here, the focus is on the relationship between deformation and conductivity behavior. To calculate the multi-scale material behavior, we use density functional tight binding (DFTB) calculations, molecular dynamics simulations, and the finite element method. The in-situ processing, evaluation as well as the exchange of the generated data across simulation methods is performed using our Python framework. The multi-scale computational workflow indicated here represents a computationally efficient assessment of material properties at different scales. [1] R. Luo, et al., Progress in Organic Coatings, (2022) [2] M. Cinquino et al., Journal of Science: Advanced Materials and Devices, (2022)
Keywords: Multiscale; Mechanical; Electronic; Multi-scale