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).