Metal-organic frameworks (MOFs) are crystalline, highly porous materials formed from inorganic nodes connected by organic linkers. The high inner surface area of these materials is utilized in a large range of applications including gas separation, gas storage or catalysis. Many of the involved processes generate or consume heat. Efficient heat dissipation is often essential to maintain stable and efficient working conditions. Therefore, it is important to investigate heat transport in MOFs. Due to the enormous number of different MOFs, it is crucial to not only provide thermal conductivity values for specific systems, but to fundamentally understand structure-to-property-relationships for heat transport. To achieve this, several complementary theoretical techniques will be applied to analyze thermal transport for different MOFs. Molecular dynamics simulations will show locally resolved transport bottlenecks in real space, while the phonon picture will provide understanding regarding the origin of different heat transport properties in reciprocal space. This will pave the way for a targeted tailoring of MOFs for specific applications via structural modifications.
|Effective start/end date||1/08/21 → 31/07/23|