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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 82: Computational Materials Modelling - Solids and Molecules (joint session MM/CPP)
CPP 82.5: Vortrag
Mittwoch, 18. März 2020, 16:45–17:00, IFW B
Analysis of organic-inorganic thermal interfaces in Metal-Organic Frameworks — •Sandro Wieser1, Tomas Kamencek1, Rochus Schmid2, Johannes Peter Dürholt2, Natalia Bedoya Martínez3, and Egbert Zojer1 — 1Institute of Solid State Physics, NAWI Graz, Graz University of Technology, Austria — 2Chair of Inorganic Chemistry 2, CMC Group, Ruhr-Universität Bochum, Germany — 3Materials Center Leoben, Austria
Metal-Organic Frameworks (MOFs) represent a type of porous materials that show promising properties for many applications including gas-storage and catalysis, which in most of the cases rely on the effectiveness of dissipating heat. Due to the complex structure of these materials, an in depth understanding of how the fundamental structural characteristics of individual building blocks, as well as their interconnection, impact the system's properties is necessary. To that aim, we investigate isoreticular and tetragonal MOFs utilizing classical non-equilibrium molecular dynamics simulations. The interatomic interactions are described by specifically tailored MOF-FF potentials fitted to density-functional-theory reference data. From the obtained temperature profiles one can conclude that the factor primarily limiting thermal transport is a weak thermal coupling across the interface between the inorganic nodes and the organic linkers combined with a poor conduction within the nodes. We additionally investigate, how the thermal coupling across the heterointerface is impacted by parameters like the mass and extent of the individual components and the docking chemistry.