CMM @MOF2022 in Dresden

From September 4th until 7th, 2022, the 8th International Conference on Metal-Organic Frameworks and Open Framework Compounds (MOF2022) took place in Dresden. It was an ideal platform for scientists, developers and users to connect and present their novel generation of porous framework materials, discover new functions and meet experts from all disciplines. Of course, the CMM also attended this scientific meeting to show our latest results on metal-organic frameworks (MOFs).

Veronique Van Speybroeck was invited to talk about our challenging work on modeling spatiotemporal processes in realistic MOFs at length and time scales comparable to experimental observations. To bridge this gap towards larger length and time scales, one needs fundamentally new methods which combine the accuracy of density functional theory with the computational efficiency of classical force fields. The rapidly developing field of machine learning potentials may offer such a hybrid alternative.

Sven Rogge introduced the concept of strain engineering to quantify the impact building block alterations have on the local and overall flexibility in MOFs as well as to design MOFs for specific applications. Strain fields are local and time-dependent tensor quantities that describe a material’s deviation from its equilibrium structure under external triggers, thereby constituting an important fingerprint for (local) flexibility.

Sander Borgmans presented our protocol to explore the phase stability of covalent organic frameworks (COFs) exhibiting the flexible dia topology. With a case study he demonstrated how we successfully described the observed flexibility in COF-300, using an umbrella sampling protocol relying on judiciously chosen collective variables that describe the transitions.

Alexander Hoffman talked about the work we have done together with the group of Stefan Kaskel (Institute of Inorganic Chemistry - Dresden University of Technology) and prof. Alexander Krylov (Kirensky Institute of Physics – Federal Research Center KSC SB RAS). In this contribution, he presented our new theoretical approach, supported by experimental Raman measurements, to identify rigid unit modes in a set of MIL-53-type materials i.e. soft porous crystals with a winerack topology.

During the poster session Aran Lamaire introduced our work on getting Atomic insight in the flexibility and heat transport properties of MIL-53(Al) for water-adsorption applications.