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).
Our new paper on the selection of MOF databases for computational assessment of MOFs is now available:“Effect of MOF Database Selection on the Assessment of Gas Storage and Separation Potentials of MOFs” Angewandte Chemie 60, 7828-7837 (2021). Here is the link.
Our new papers on the experimental synthesis of several MOF composites for gas separations are now available:
“Doubling CO2/N2 separation performance of CuBTC by incorporation of 1-n-ethyl-3-methylimidazolium diethyl phosphate” Microporous Mesoporous Materials 316, Article Number: 110947(2021). Here is the link.
“Composites of porous materials with ionic liquids: Synthesis, characterization, applications, and beyond“ Microporous and Mesoporous Materials 332, 11703 (2022). Here is the link.
Our new paper on computational screening of COFs for CO2/H2 separation processes is now available: “Computational Selection of High-Performing COFs for Adsorption and Membrane-based CO2/H2 Separation” Journal of Physical Chemistry C 124, 41, 22577-22590 (2020). Here is the link.
Our new paper on computational screening of the updated new MOF Database: “Do New MOFs Perform Better for CO2 Capture and H2 Purification? Computational Screening of the Updated MOF Database” ACS Applied Materials & Interfaces 2, 37, 41567-41579 (2020). Here is the link.
Our new review on high-throughput computational screening of MOFs is now available: “Recent Advances, Opportunities, and Challenges in High-Throughput Computational Screening of MOFs for Gas Separations” Coordination Chemistry Reviews 422, 213470 (2020). This review is selected to special issue of “Rising stars in chemistry of metal-organic frameworks”. Here is the link.
Our new publication on comparison of COFs and MOFs is now available: “Can COFs replace MOFs in flue gas separation? High-throughput computational screening of COFs for CO2/N2 separation” Journal of Materials Chemistry A 8, 14609-14623 (2020). Here is the link.
Our new publication on experimental synthesis and examination of MOF composites for gas separation applications is now available: “Influence of anion size and electronic structure on the gas separation performance of ionic liquid/ZIF-8 composites” Microporous Mesoporous Materials, 306, 110446 (2020). Here is the link.