Confinement of molecules in nanoporous crystalline materials results in the unique and diverse characteristics of intracrystalline diffusion and adsorption, which can significantly affect the efficiency of gas separation and/or catalysis. However, understanding the interplay between confinement and intracrystalline diffusion and adsorption remains elusive at the quantitative level. In this work, it is found that the intracrystalline diffusion could be related to the hopping rate, which might be further connected to the translational and rotational motion of molecules and quantified by corresponding partition functions. Based on this analysis, the correlations capable of predicting the intracrystalline diffusivity and the adsorption entropy are developed. It is shown that the correlations can well capture the experimental and simulation results of more than 20 frameworks, including zeolites and MOFs, for a wide range of guest molecules. This approach can potentially serve as rapid screening tool for nanoporous crystalline materials in gas separation and catalysis.

中文翻译：

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一种预测纳米多孔晶体材料中晶体内扩散率和吸附熵的方法

纳米多孔晶体材料中分子的限制导致晶体内扩散和吸附的独特而多样的特征，这会显着影响气体分离和/或催化的效率。但是，在定量水平上，了解限制和晶体内扩散与吸附之间的相互作用仍然是遥不可及的。在这项工作中，发现晶内扩散可能与跳跃率有关，跳跃率可能进一步与分子的平移和旋转运动有关，并通过相应的分配函数进行量化。基于该分析，开发了能够预测晶体内扩散率和吸附熵的相关性。结果表明，这些相关性可以很好地捕获包括客体分子在内的20多种骨架（包括沸石和MOF）的实验和模拟结果。这种方法可以潜在地用作气体分离和催化中纳米多孔晶体材料的快速筛选工具。