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Application of MD Simulations to Predict Membrane Properties of MOFs
Joint Authors
Source
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-07-29
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Adatoz, Elda& Keskin, Seda. 2015. Application of MD Simulations to Predict Membrane Properties of MOFs. Journal of Nanomaterials،Vol. 2015, no. 2015, pp.1-9.
https://search.emarefa.net/detail/BIM-1068752
Modern Language Association (MLA)
Adatoz, Elda& Keskin, Seda. Application of MD Simulations to Predict Membrane Properties of MOFs. Journal of Nanomaterials No. 2015 (2015), pp.1-9.
https://search.emarefa.net/detail/BIM-1068752
American Medical Association (AMA)
Adatoz, Elda& Keskin, Seda. Application of MD Simulations to Predict Membrane Properties of MOFs. Journal of Nanomaterials. 2015. Vol. 2015, no. 2015, pp.1-9.
https://search.emarefa.net/detail/BIM-1068752
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1068752