For more than a decade, researchers have been developing metal–organic frameworks (MOFs) in the form of pure MOF membranes as well as MOF-containing mixed-matrix membranes. MOF membranes have been used for H₂/CO₂ or C₃H₆/C₃H₈ separation, but relatively few MOF membranes enable the high-performance separation of CO₂/N₂, CO₂/CH₄, or N₂/CH₄. This article describes the use of in situ XRD analysis and molecular simulation to elucidate gas transport within MOFs and derivative membranes at the molecular level. In a review of recent studies by the authors and other research groups, this article examines the flexibility of MOFs initiated by activation, gas adsorption, and aging effects during gas permeation. This article also discusses the application of XRD analysis in conjunction with computational methods to investigate the CO₂–MOF Coulombic interaction and its effects on CO₂ separation. Note that this combined analysis approach is also useful in studying the effects of linker rotation on N₂/CH₄ separation. This article also examines the use of computational tools in identifying new MOFs for gas separation and, more importantly, in elaborating the relationship between the structure of MOFs and their corresponding gas transport properties.

中文翻译：

---

用于膜气体分离的金属-有机框架研究中的 X 射线衍射和分子模拟

十多年来，研究人员一直在开发纯 MOF 膜和含 MOF 的混合基质膜形式的金属有机框架 (MOF)。MOF膜已用于H ₂ /CO ₂或C ₃ H ₆ /C ₃ H _{8分离，但能够实现CO 2} /N ₂、CO ₂ /CH ₄或N ₂的高性能分离的MOF膜相对较少/CH ₄。本文介绍了原位使用XRD 分析和分子模拟，以在分子水平上阐明 MOF 和衍生膜内的气体传输。在回顾作者和其他研究小组最近的研究时，本文研究了 MOF 在气体渗透过程中由活化、气体吸附和老化效应引发的灵活性。本文还讨论了 XRD 分析结合计算方法的应用，以研究 CO ₂ -MOF 库仑相互作用及其对 CO ₂分离的影响。请注意，这种组合分析方法也可用于研究接头旋转对 N ₂ /CH _4的影响分离。本文还研究了计算工具在识别用于气体分离的新 MOF 中的使用，更重要的是，在阐述 MOF 的结构与其相应的气体传输特性之间的关系方面。