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

该项目的主要目的是通过独特的实验和理论相结合的方法，在分子水平上揭示mof中主客体相互作用。它侧重于客体分子迁移率的测定，如扩散率和旋转运动，这是一种比吸附灵敏得多的探针。该项目的基础是先进的核磁共振测量技术和第一原理推导力场，由项目合作伙伴在SPP1362的第一阶段之前开发。由于自扩散测量的实验时间和长度尺度远远超出了MD模拟的范围，因此主要目标是开发一种方法来确定客体分子在孔隙空间中的旋转运动。此外，还将开发在更相关的高压条件下模拟和测量自扩散的技术。在此基础上，将与SPP内的其他小组合作解决两个主要的技术应用：用于CO2分离的mof中的CO2迁移率（也在高压和/或其他气体如CH4的存在下）以及手性改性mof中的手性guest的迁移率。

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.