Solid state physics is the study of how atoms arrange themselves into solids and what properties these solids have. By examining the arrangement of the atoms and considering how electrons move among the atoms, it is possible to understand many macroscopic properties of materials such as their elasticity, electrical conductivity, or optical properties. The Institute of Solid State Physics focuses on organic, molecular, and nanostructured materials. Often detailed studies of the behavior of these materials at surfaces are made. Our research provides the foundation for important advances in technology such as energy efficient lighting, solar cells, electronic books, environmental sensors, and medical sensors.

Paper Strength

Metal Organic Frameworks

Computational Material Science

Tattoo electrodes

Solid State Seminar - Winter 2024
Wednesday 22 January 2025      

Modelling Heat Transport of Metal-Organic Frameworks
Martin Klotz, Institute of Solid State Physics

Abstract: Many of the envisioned applications of porous metal-organic frameworks (MOFs), like gas storage or catalysis, involve exothermal processes. This requires the materials to efficiently dissipate heat. It is, thus, vital to gain a fundamental understanding of how structural and chemical modifications impact heat-transport in such systems. Here, we chose MOF-74/Zn as parent system for which we calculated the anisotropic thermal conductivity using approach to equilibrium molecular dynamics simulations. For these, we applied machine-learned force field potentials, as they surpass DFT simulations by orders of magnitudes in terms of speed and classically parametrized force field potentials in terms of accuracy. Subsequent to thoroughly benchmarking and testing the employed methodology, we studied structure-to-property relationships for MOF-74 derivatives, systematically varying the node metal.