Regensburg 2025 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster Session I
CPP 15.69: Poster
Monday, March 17, 2025, 19:00–21:00, P4
Multiscale Simulation Framework for Functional Polymer Systems — •Steffen Kampmann1, Alexander Croy2, Arezoo Dianat1, and Gianaurelio Cuniberti1,3 — 1Institute for Materials Science and Max Bergmann Center for Biomaterials, TU Dresden — 2Chair of Theoretical Chemistry, Institute of Physical Chemistry, Friedrich Schiller University Jena — 3Dresden Center for Computational Materials Science (DCMS)
Functional, mechanically resilient polymer and polymer-based nanocomposite films play an important role for strain gauges or organic light-emitting diode (OLED) displays [1-3]. The modelling and simulation workflow presented here enables the generation of disordered polymer systems 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 the properties of the polymer systems at different scales. [1] K. Grabowski, et al., Computational Materials Science, 135, 169*180, (2017) [2] R. Luo, et al., Progress in Organic Coatings, 162, 106593 (2022) [3] L. Liu, et al., Organic Electronics, 89, 106047 (2021)
Keywords: multiscale; modelling; simulation; mechanical; functional