Structural Curations of MOFs

Our new publication on high-throughput computational screening of IL/MOF composites combined with experiments is now available: “Revealing the effect of structure curations on the simulated CO2 separation performances of MOFs” Materials Advances, 1, 341-353 (2020). Here is the link. This paper is selected as the cover of the journal.

Computational Screening Meets with Experiments

Our new publication on high-throughput computational screening of IL/MOF composites combined with experiments is now available: “CO2 separation from flue gas mixture using [BMIM][BF4]/MOF composites: Linking high-throughput computational screening with experiments” Chemical Engineering Journal, 394, 15, 124916 (2020). Here is the link.

Welcome to COSMOS!

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).

Effect of Water on CO2 Separation Performances of MOFs

Our new publication on the impact of presence of water in the gas mixtures on the predicted gas separation performances of MOFs is now available: “Unlocking the Effect of H2O on CO2 Separation Performance of Promising MOFs Using Atomically-detailed Simulations” Industrial & Engineering Chemistry Research, 59 (7), 3141-3152. Here is the link. This paper is also chosen as the front cover of the journal.

Computer-designed MOFs

Our new publication on computationally designed MOFs with high CO2 separation performance is now available: “In-silico Design of MOFs with Enhanced CO2 Separation Performances: Role of Metal Sites” Journal of Physical Chemistry C 123, 46, 28255-28265 (2019). Here is the link.

MOF-based MMMs for Flue Gas Separation

Our new publication on using MOF-based mixed matrix membranes (MMMs) for flue gas separation is now available: “High-throughput Screening of MOFs as Fillers in Mixed Matrix Membranes for Flue Gas Separation” Advanced Theory and Simulations 2, 1900109 (2019). Here is the link.

H2/N2 Separation Performances of MOF Membranes

Our new publication on separation of H2 from N2 using MOF membranes and MOF-based mixed matrix membranes is available: “ Large-scale Computational Screening of MOF Membranes and MOF-based Polymer Membranes for H2/N2 Separations ”  ACS Sustainable Chemistry & Engineering 7, 10, 9525-9536 (2019). Here is the link.

Analysis of MOF Databases for High-Throughput Screening of Materials for Gas Separations

Our new publication on computation-ready MOF databases (DBs) is available: Altintas C., Avci G., Daglar H., Azar A., Erucar I., Velioglu S. and Keskin S. “An Extensive Comparative Analysis of Two MOF Databases: High-Throughput Screening of Computation-Ready MOFs for CH4 and H2 Adsorption” Journal of Materials Chemistry A accepted (2019). In this work, we aimed to provide an extensive comparative analysis of the two computation-ready MOF DBs to clearly show how and why the DBs differently modified the same MOFs and guide the users to choose either of the computation-ready MOFs from the two DBs depending on their purpose of molecular simulations. This paper was also selected as 2019 Journal of Materials Chemistry A HOT Papers. Here is the link.

Graphical abstract: An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption

An excel file listing and categorizing all problematic MOFs in five cases, the case descriptions, the refcodes of MOFs categorized in each case, common names of MOFs if available, chemical formulae of MOFs, types of the solvent molecules and charge balancing ions present in MOFs, the links corresponding to experimental synthesis papers of MOFs, information about the stability of MOF that we derived from the literature if available and our comments/remarks about the structures is available through this link. We also  provided a RAR file that contains the computation-ready structures for 54 MOFs that we modified in the above link.