Fundamental host-guest interactions in porous metal organic frameworks. A combined experimental and theoretical approach

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The main objective of the project is to shed light on the host-guest interactions in MOFs on a molecular level by a unique experimental and theoretical combined approach. It focuses on the determination of guest molecule mobility like diffusivity and rotational motion, which is a much more sensitive probe then e.g. adsorption. The fundament of the project are the advanced NMR measurement techniques and the first principles derived force fields, developed prior and within the first phase of SPP1362 by the project partners. Since experimental time and length scales for self-diffusion measurements are way above what is accessible by MD simulations, a major goal is to develop a methodology to determine guest molecule rotational motion in the pore space. In addition, techniques to simulate and measure self-diffusion under more relevant high pressure conditions will be developed. On this basis, two major technical applications will be tackled in cooperation with other groups within the SPP: CO2 mobility in MOFs for CO2 separation (also at high pressure and/or in the presence of other gases like CH4) and the mobility of chiral guests in chiral modified MOFs.