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An approach for predicting intracrystalline diffusivities and adsorption entropies in nanoporous crystalline materials.

Authors :
Gao, Mingbin
Li, Hua
Ye, Mao
Liu, Zhongmin
Source :
AIChE Journal; Oct2020, Vol. 66 Issue 10, p1-13, 13p
Publication Year :
2020

Abstract

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00011541
Volume :
66
Issue :
10
Database :
Complementary Index
Journal :
AIChE Journal
Publication Type :
Academic Journal
Accession number :
145667346
Full Text :
https://doi.org/10.1002/aic.16991