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Molecular Simulation Study of Hexane Diffusion in Dynamic Metal-Organic Frameworks
Chunyu XUE,
Chongli ZHONG,
Chunyu XUE
Laboratory of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China
Search for more papers by this authorChunyu XUE,
Chongli ZHONG,
Chunyu XUE
Laboratory of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China
Search for more papers by this authorAbstract
The modified MM3 force field for describing flexible IRMOF-1 was extended to include other IRMOFs, and a molecular dynamics simulation study was performed on hexane diffusion in IRMOF-1 and IRMOF-16. The self-diffusion coefficients and diffusion pathways of hexane, as well as the mobility of the frameworks were investigated, as a function of both temperature and loading. The results revealed that the diffusion pathway of hexane was largely influenced by loading, and the flexibility of IRMOF-16 was much larger than that of IRMOF-1. The microscopic information obtained is useful for understanding the diffusion mechanism of chain molecules in dynamic MOF.
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