Computational Modeling of MOFs for Various Gas Separations

Several of our works on computational modeling of MOFs for gas separations have been recently published:

Altintas C., Keskin S. “MOF Adsorbents for Flue Gas Separation Comparison of Material Ranking Approaches“ Chemical Engineering Research and Design 179, 308-318 (2022).

Gulbalkan H., Haslak P., Altintas C., Uzun A.,  Keskin S. “Assessing CH4/N2 Separation Potential of MOFs, COFs, IL/MOF, MOF/Polymer, and COF/Polymer Composites” Chemical Engineering Journal 428, 131239 (2022).

Daglar H., Aydin S., Keskin S. “MOF-based MMMs breaking the upper bounds of polymers for a large variety of gas separations“ Separation and Purification Technology  281, 119811 (2022).

Avci G., Altintas C., Keskin S. “Metal Exchange Boosts the CO2 Selectivity of MOFs having Zn-oxide Node” Journal of Physical Chemistry C 125, 31, 17311–17322 (2021).

Daglar H., Erucar I.,  Keskin S. “Recent Advances in Simulating Gas Permeation through MOF Membranes” Materials Advances  2, 5300-5317 (2021).

Demir H., Keskin S. “Computational Insights into Efficient CO2 and H2S Capture Through Zirconium MOFs“ Journal of CO2 Utilization 55, 101811 (2021).

Demir H., Keskin S. “Zr-MOFs for CF4/CH4, CH4/H2, and CH4/N2 Separation: Towards the Goal of Discovering Stable and Effective Adsorbents” Molecular Systems Design & Engineering  6, 627-642  (2021).

Altintas C., Altundal O.F., Keskin S., Yildirim R. “Machine Learning Meets with Metal Organic Frameworks for Gas Storage and Separation” Journal of Chemical Information and Modeling 61, 2146-2131 (2021).

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