COSMOS (Computational Simulations of MOFs for Gas Separations) is an ERC-2017-Starting Grant. ERC grantee is Prof. Seda Keskin Avci at Koc University. The main objective of COSMOS is to obtain the fundamental, atomic-level insights into the CO2 separation performances of metal organic frameworks (MOFs). This webpage is designed to share the results of COSMOS.
This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 756489).
“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).
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 paper on air separation performances of MOFs is now available: “Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening”. 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.
