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SS23 WS23 SS24 WS24 SS25 Guidelines for Master Students
ABGESAGT - Ersatztermin März 2025 Modelling Heat Transport of Metal-Organic Frameworks 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. |