Browsing by Author "Azar, A. N. V."

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Open Access
Database for CO2 separation performances of MOFs based on computational materials screening
(American Chemical Society, 2018-05-23) Altintas, C.; Avci, G.; Daglar, H.; Azar, A. N. V.; Velioglu, S.; Fındıkçı, İlknur Eruçar; Keskin, S.; Mechanical Engineering; FINDIKÇI, Ilknur Eruçar
Metal-organic frameworks (MOFs) are potential adsorbents for CO2 capture. Because thousands of MOFs exist, computational studies become very useful in identifying the top performing materials for target applications in a time-effective manner. In this study, molecular simulations were performed to screen the MOF database to identify the best materials for CO2 separation from flue gas (CO2/N-2) and landfill gas (CO2/CH4) under realistic operating conditions. We validated the accuracy of our computational approach by comparing the simulation results for the CO2 uptakes, CO2/N-2 and CO2/CH4 selectivities of various types of MOFs with the available experimental data. Binary CO2/N-2 and CO2/CH4 mixture adsorption data were then calculated for the entire MOF database. These data were then used to predict selectivity, working capacity, regenerability, and separation potential of MOFs. The top performing MOF adsorbents that can separate CO2/N-2 and CO2/CH4 with high performance were identified. Molecular simulations for the adsorption of a ternary CO2/N-2/CH4 mixture were performed for these top materials to provide a more realistic performance assessment of MOF adsorbents. The structure-performance analysis showed that MOFs with Delta Q(st)(0) > 30 kJ/mol, 3.8 angstrom < pore-limiting diameter < 5 angstrom, 5 angstrom < largest cavity diameter < 7.5 angstrom, 0.5 < phi < 0.75, surface area < 1000 m(2)/g, and rho > 1 g/cm(3) are the best candidates for selective separation of CO2 from flue gas and landfill gas. This information will be very useful to design novel MOFs exhibiting high CO2 separation potentials. Finally, an online, freely accessible database https://cosmoserc.ku.edu.tr was established, for the first time in the literature, which reports all of the computed adsorbent metrics of 3816 MOFs for CO2/N-2, CO2/CH4, and CO2/N-2/CH4 separations in addition to various structural properties of MOFs.
Open Access
An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption
(Royal Society of Chemistry, 2019-04-28) Altintas, C.; Avci, G.; Daglar, H.; Azar, A. N. V.; Fındıkçı, İlknur Eruçar; Velioglu, S.; Keskin, S.; Mechanical Engineering; FINDIKÇI, Ilknur Eruçar
Computation-ready metal-organic framework (MOF) databases (DBs) have tremendous value since they provide directly useable crystal structures for molecular simulations. The currently available two DBs, the CoRE DB (computation-ready, experimental MOF database) and CSDSS DB (Cambridge Structural Database non-disordered MOF subset) have been widely used in high-throughput molecular simulations. These DBs were constructed using different methods for collecting MOFs, removing bound and unbound solvents, treating charge balancing ions, missing hydrogens and disordered atoms of MOFs. As a result of these methodological differences, some MOFs were reported under the same name but with different structural features in the two DBs. In this work, we first identified 3490 common MOFs of CoRE and CSDSS DBs and then performed molecular simulations to compute their CH4 and H-2 uptakes. We found that 387 MOFs result in different gas uptakes depending on from which DB their structures were taken and we identified them as problematic' MOFs. CH4/H-2 mixture adsorption simulations showed that adsorbent performances of problematic MOFs, such as selectivity and regenerability, also significantly change depending on the DB used and lead to large variations in the ranking of materials and identification of the top MOFs. Possible reasons of different structure modifications made by the two DBs were investigated in detail for problematic MOFs. We described five main cases to categorize the problematic MOFs and discussed what types of different modifications were performed by the two DBs in terms of removal of unbound and bound solvents, treatment of missing hydrogen atoms, charge balancing ions etc. with several examples in each case. With this categorization, we aimed to direct researchers to computation-ready MOFs that are the most consistent with their experimentally reported structures. We also provided the new computation-ready structures for 54 MOFs for which the correct structures were missing in both DBs. This extensive comparative analysis of the two DBs will 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.