Computational Modeling of COFs

“Multi-Scale Computational Screening to Accelerate Discovery of IL/COF Composites for CO2/N2 Separation“ Separation and Purification Technology 287, 120578 (2022).

“Accelerating Discovery of COFs for CO2 Capture and H2 Purification Using Structurally Guided Computational Screening” Chemical Engineering Journal 427, 131574 (2022).

“Combined GCMC, MD, and DFT Approach for Unlocking the Performances of COFs for Methane Purification” Industrial & Engineering Chemistry Research 60 (35) 12999–13012 (2021). 

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).

Selection of MOF Databases

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.

Design of MOF Composites for Gas Separations

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.

Recent Advances in Computational Screening of MOFs

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.

IL/MOF Composites for Gas Separations

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.