Computational screening of metal organic frameworks for mixed matrix membrane applications

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• 作者：Ilknur Erucar^a ; Seda Keskin^b ; ^{skeskin@ku.edu.tr}
• 关键词：Metal organic framework ; Membrane ; Polymer ; Molecular simulation
• 刊名：Journal of Membrane Science
• 出版年：2012
• 期刊代码：55_03767388
• 类别：ch
• 出版时间：15 July, 2012
• 卷：407-408
• 期：Complete
• 页码：221-230
• 文件大小：1290 K

摘要

In this study, detailed molecular simulations were used to examine the challenge of selecting metal organic frameworks (MOFs) as filler particles in high performance mixed matrix membranes (MMMs) for separation of H₂ from CH₄. The predictions of theoretical permeation models for gas permeability were compared with the experimental data of IRMOF-1/Matrimid, CuBTC/PSF, CuBTC/PDMS and Cu-BPY-HFS/Matrimid MMMs. The good agreement between experiments and our theoretical predictions motivated us to estimate performances of one hundred and nineteen new MOF-based MMMs, composed of seventeen different MOFs and seven different polymers. We identified several MOF-based MMMs exhibiting very high H₂ selectivity and H₂ permeability relative to pure polymer membranes. Finally, we discussed the ways of selecting appropriate MOFs as filler particles for a given polymer matrix which will result in MMMs with promising properties for H₂ separations.