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

多孔金属有机框架中基本的主客体相互作用。

• 批准号: 79705206
• 负责人: Professor Dr. Rochus Schmid
• 金额: --
• 依托单位: Arbeitsgruppe Anorganische Chemie II: Chemie Anorganischer Materialien
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/79705206?language=en
• 关键词: Fundamental; host; guest; interactions; porous

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.

该项目的主要目标是通过独特的实验和理论相结合的方法，在分子水平上阐明MOFs中的主客体相互作用。它侧重于确定客体分子的流动性，如扩散率和旋转运动，这是一个更敏感的探针，然后例如吸附。该项目的基础是先进的NMR测量技术和第一原理推导力场，由项目合作伙伴在SPP 1362第一阶段之前和期间开发。由于自扩散测量的实验时间和长度尺度远高于MD模拟所能达到的，因此一个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MOFs中的CO2迁移率（也在高压和/或其他气体如CH 4的存在下）和手性改性MOFs中手性客体的迁移率。