Researcher:
Özcan, Aydın

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PhD Student

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Aydın

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Özcan

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Özcan, Aydın

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20152

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Researcher Of Publications: search.filters.isAuthorOfPublication.24f43f48-8255-464d-bbb2-09b6ca22c252

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    Effects of molecular simulation parameters on predicting gas separation performance of ZIFs
    (Wiley, 2015) N/A; N/A; Department of Chemical and Biological Engineering; Özcan, Aydın; Keskin, Seda; PhD Student; Faculty Member; Department of Chemical and Biological Engineering; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM); Graduate School of Sciences and Engineering; College of Engineering; N/A; 40548
    BACKGROUNDA significant number of molecular simulation studies exist in the literature for assessing single-component gas adsorption capacities of ZIFs and all these simulations were performed using different force field parameters. In this study, molecular simulations were carried out to predict both adsorption-based and membrane-based separation performances of ZIF-68 and ZIF-69 for CH4/H-2, CH4/N-2, CO2/CH4, CO2/H-2 and CO2/N-2 mixtures using three different force fields. RESULTSResults showed that adsorption selectivity of ZIFs may vary significantly depending on the force field parameters whereas membrane selectivity is much less sensitive to the force field. In addition to adsorption and membrane selectivities, various separation properties of ZIFs were estimated such as working capacity, sorbent selection parameter, regenerability, permeability and compared with the properties of other well-known nanoporous adsorbents and membranes. CONCLUSIONComparison of separation performance of ZIF-68 and ZIF-69 with traditional zeolites showed that ZIFs can be promising adsorbent materials for CH4/H-2, CH4/N-2, CO2/CH4, CO2/H-2 separations and promising membrane materials for CH4/H-2 and CO2/H-2 separations. It is better to use ZIFs as adsorbents rather than membranes since they offer higher adsorption selectivity than permeation selectivity for the gas mixtures we studied.
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    Computational screening of ZIFs for CO2 separations
    (Taylor & Francis Ltd, 2015) N/A; N/A; Department of Chemical and Biological Engineering; Yılmaz, Gamze; Özcan, Aydın; Keskin, Seda; Master Student; PhD Student; Faculty Member; Department of Chemical and Biological Engineering; Graduate School of Sciences and Engineering; Graduate School of Sciences and Engineering; College of Engineering; N/A; N/A; 40548
    Using molecular simulations, we studied a diverse collection of zeolite-imidazolate frameworks (ZIFs) to evaluate their performances in adsorption- and membrane-based gas separations. Molecular simulations were performed for both single-component gases (CH4, CO2, H-2 and N-2) and binary gas mixtures (CO2/CH4, CO2/N-2, CO2/H-2 and CH4/H-2) to predict the intrinsic and mixture selectivities of ZIFs. These two selectivities were compared to discuss the importance of multi-component mixture effects on making predictions about the separation performance of a material. Gas separation performances of ZIFs were compared with other nanoporous materials and our results showed that several ZIFs can outperform well-known zeolites and metal-organic frameworks in CO2 separations. Several other properties of ZIFs such as gas permeability, working capacity and sorbent selection parameter were computed to identify the most promising materials in adsorption- and membrane-based separation of CO2/CH4, CO2/N-2, CO2/H-2 and CH4/H-2.