Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 20: Computational Materials Modelling: HEA, Alloys & Nanostructures
MM 20.9: Vortrag
Mittwoch, 7. September 2022, 12:30–12:45, H44
Atomistic modelling of hybrid organic-inorganic nanocomposites — Kai Sellschopp1, Wernfried Mayr-Schmölzer1, Robert Meißner2, and •Gregor Vonbun-Feldbauer1 — 1Institute of Advanced Ceramics, TU Hamburg, Germany — 2Institute of Polymers and Composites, TU Hamburg, Germany
Novel hybrid materials like supercrystalline nanocomposites from nano-building blocks promise excellent properties and functions for diverse applications. One realization are inorganic nanoparticles (NP) from transition-metal oxides which are functionalized with organic ligands and then assembled on different levels of hierarchy. In this contribution atomistic modelling based on density functional theory (DFT) calculations is used to shed light on the first level of hierarchy. Particularly, the interfacial properties of different ligands and effects in the interphase between the NP are addressed. For modelling interfaces, the configuration space is a challenge and here the program CodeRed (Configuration space determination and Reduction) is presented which allows to sample the adsorption configuration space and to select configurations as input for DFT calculations using unsupervised machine learning approaches. The results are further facilitated to obtain mechanical properties using DFT, and as input for molecular dynamics simulations as a first step towards multi-scale modelling to allow for an accurate description of larger and more complex systems.