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.
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.
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).
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.
Our new publication on the impact of charge assignment method used in molecular simulations on the predicted gas separation performances of MOFs is now available: “Role of Partial Charge Assignment Methods in High-Throughput Screening of MOF Adsorbents and Membranes for CO2/CH4 Separations” Molecular Systems Design & Engineering, 5, 532-543 (2020) . Here is the link.
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.
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.
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.
Our new publication on H2/CH4 mixture permeation through MOF membranes using non-equilibrium molecular dynamics is available: Velioglu S. and Keskin S.”Simulation of H2/CH4 Mixture Permeation through MOF Membranes Using Non-Equilibrium Molecular Dynamics” Journal of Materials Chemistry A 7, 2301-2314 (2019). Here is the link: https://pubs.acs.org/doi/10.1021/acs.jpcc.8b05416