Regensburg 2019 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
MM: Fachverband Metall- und Materialphysik
MM 25: Transport (Diffusion, conductivity, heat)
MM 25.2: Talk
Wednesday, April 3, 2019, 10:30–10:45, H46
Understanding the bottlenecks of thermal transport in Metal-Organic Frameworks — •Sandro Wieser1, Tomas Kamencek1, Egbert Zojer1, Rochus Schmid2, Johannes Peter Dürholt2, and Natalia Bedoya-Martínez1,3 — 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 family of highly porous materials that have shown promising properties for numerous applications including gas-storage and catalysis. As most of the applications for MOFs rely on the effectiveness of heat dissipation, it is crucial to investigate their thermal transport properties in detail. These materials allow for easy modifications in their structural composition and architecture. Thus, an in-depth understanding of the structure-to-property relationship will allow a precise tailoring of the material to meet individual requirements. Here we apply molecular dynamics (MD) simulations, in combination with the MOF-FF force field potential, to investigate the heat transport properties of MOFs with different composition (i.e. varying the organic and inorganic components). Special care is taken to analyze the periodic interfaces between the individual segments occurring in MOFs, as they are identified as a major limiting factor for heat transport. Furthermore, vibrational properties have been investigated in the framework of density-functional-theory, in order to provide further analysis leading to a more generally applicable prediction of the thermal conductivity for different MOF morphologies.