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Journal of Nanomaterials
Volume 2015, Article ID 136867, 9 pages
Research Article

Application of MD Simulations to Predict Membrane Properties of MOFs

Chemical and Biological Engineering, Koc University, Rumelifeneri Yolu, Sariyer, 34450 Istanbul, Turkey

Received 22 May 2015; Accepted 13 July 2015

Academic Editor: Yanlin Song

Copyright © 2015 Elda Adatoz and Seda Keskin. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Metal organic frameworks (MOFs) are a new group of nanomaterials that have been widely examined for various chemical applications. Gas separation using MOF membranes has become an increasingly important research field in the last years. Several experimental studies have shown that thin-film MOF membranes can outperform well known polymer and zeolite membranes due to their higher gas permeances and selectivities. Given the very large number of available MOF materials, it is impractical to fabricate and test the performance of every single MOF membrane using purely experimental techniques. In this study, we used molecular simulations, Monte Carlo and Molecular Dynamics, to estimate both single-gas and mixture permeances of MOF membranes. Predictions of molecular simulations were compared with the experimental gas permeance data of MOF membranes in order to validate the accuracy of our computational approach. Results show that computational methodology that we described in this work can be used to accurately estimate membrane properties of MOFs prior to extensive experimental efforts.