Researcher: Başdoğan, Yasemin
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Başdoğan, Yasemin
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Publication Metadata only Modeling hydrogen storage of metal-organic frameworks(AIChE, 2014) Department of Chemical and Biological Engineering; Department of Chemical and Biological Engineering; Department of Chemical and Biological Engineering; Başdoğan, Yasemin; Keskin, Seda; Undergraduate Student; Faculty Member; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM); College of Engineering; College of Engineering; N/A; 40548N/APublication Open Access Identifying highly selective MOFs for CH4/H2 separations using computational tools(American Chemical Society (ACS), 2015) Department of Chemical and Biological Engineering; Department of Chemical and Biological Engineering; Başdoğan, Yasemin; Sezginel, Kutay Berk; Keskin, Seda; College of Engineering; N/A; N/A; 40548The large number of metal organic frameworks (MOFs) represents both an opportunity and a challenge for identification of materials exhibiting promising properties in gas separations. We used molecular simulations to screen 250 different MOP structures in order to examine their adsorption-based CH4/H-2 separation performances. Adsorption selectivity, working capacity, sorbent selection parameter, and regenerability of MOFs were calculated and compared with those of traditional nanoporous materials. The accuracy of simple models that can predict adsorption selectivity of MOFs based on structural properties of materials was discussed. With the use of molecular dynamics, gas diffusivities were computed in the MOFs which were identified as the top performing materials for adsorption-based CH4/H-2 separation. Membrane selectivities of these MOFs were predicted to discuss kinetic separation performances of materials. Results showed that there is a significant number of MOFs that exhibit extraordinarily large adsorption-based and membrane-based CH4/H-2 selectivities compared to well-known nanoporous materials such as zeolites. Using MOFs as adsorbents rather than membranes would be more efficient in CH4/H-2 separation.Publication Open Access Simulation and modelling of MOFs for hydrogen storage(Royal Society of Chemistry (RSC), 2015) Department of Chemical and Biological Engineering; Department of Chemical and Biological Engineering; Başdoğan, Yasemin; Keskin, Seda; Faculty Member; College of Engineering; N/A; 40548Metal organic frameworks (MOFs) have received significant attention in recent years both from academia and industry since this new class of nanoporous materials has many potential advantages over traditional nanoporous materials in gas storage and separation applications. Hydrogen storage has been one of the most widely investigated applications of MOFs and recent experimental studies have shown that several MOFs are promising for hydrogen storage at low temperatures and moderate pressures. It is not practical to test every single MOF in the laboratory for hydrogen storage using experimental methods due to the very large number of existing MOF materials in the literature. Efforts to estimate the hydrogen storage performance of MOFs using molecular simulations and theoretical modelling play a very important role in identifying the most promising materials prior to extensive experiments. We review the current state of the art in molecular simulations and modelling of MOFs for hydrogen storage, compare experimental measurements and simulation predictions for hydrogen uptake of widely studied MOFs, discuss the main reasons for the discrepancy between experiments and simulations, and address the importance of developing theoretical models to predict the hydrogen storage performance of MOFs based on structural properties of materials prior to computationally demanding molecular simulations.