Molecular Modeling of MOF-based Mixed Matrix Membranes

ISSN: 1875-5348 (Online)
ISSN: 1385-2728 (Print)

Volume 19, 24 Issues, 2015

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Current Organic Chemistry

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Atta-ur-Rahman, FRS
Honorary Life Fellow
Kings College
University of Cambridge

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Molecular Modeling of MOF-based Mixed Matrix Membranes

Author(s): Ilknur Erucar and Seda Keskin

Affiliation: Department of Chemical and Biological Engineering, Koc University, Rumelifeneri Yolu, Sariyer, 34450 Istanbul, Turkey.


Metal organic framework (MOF)-based mixed matrix membranes (MMMs) have received significant attention in the last couple of years due to their high gas permeabilities and high gas selectivities compared to pure polymeric membranes in various gas separation applications. Computational methods that can predict the gas separation performances of MOF-based MMMs are highly valuable since experimental screening of these MMMs is not practical given the very large number of combination of MOFs and polymers. In this review, molecular modeling methods and theoretical permeation models that have been used to assess the gas separation performance of MOF-based MMMs are discussed; opportunities and challenges in modeling of MOF/polymer membranes are addressed.

Keywords: Gas separation, mixed matrix membrane, metal organic framework, molecular modeling, permeability, selectivity, theoretical models.

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Article Details

Volume: 18
Issue Number: 18
First Page: 2364
Last Page: 2380
Page Count: 17
DOI: 10.2174/1385272819666140806201636

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