Researcher:
Aydın, Sena

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Master Student

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Sena

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Aydın

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Aydın, Sena

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2022 - 20233

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Researcher Of Publications: search.filters.isAuthorOfPublication.4bbec0e8-bb5c-4b96-9b35-82775a9c0e38

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    Computational investigation of dual filler-incorporated polymer membranes for efficient CO2 and H2 separation: MOF/COF/Polymer mixed matrix membranes
    (American Chemical Society (ACS), 2023) Erucar, Ilknur; N/A; Department of Chemical and Biological Engineering; Department of Chemical and Biological Engineering; Aydın, Sena; Altıntaş, Çiğdem; Keskin, Seda; Master Student; Researcher; Faculty Member; Department of Chemical and Biological Engineering; Graduate School of Sciences and Engineering; College of Engineering; College of Engineering; N/A; N/A; 40548
    Mixed matrix membranes (MMMs) composed of two different fillers such as metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) embedded into polymers provide enhanced gas separation performance. Since it is not possible to experimentally consider all possible combinations of MOFs, COFs, and polymers, developing computational methods is urgent to identify the best performing MOF-COF pairs to be used as dual fillers in polymer membranes for target gas separations. With this motivation, we combined molecular simulations of gas adsorption and diffusion in MOFs and COFs with theoretical permeation models to calculate H2, N2, CH4, and CO2 permeabilities of almost a million types of MOF/COF/polymer MMMs. We focused on COF/polymer MMMs located below the upper bound due to their low gas selectivity for five industrially important gas separations, CO2/N2, CO2/ CH4, H2/N2, H2/CH4, and H2/CO2. We further investigated whether these MMMs could exceed the upper bound when a second type of filler, a MOF, was introduced into the polymer. Many MOF/COF/polymer MMMs were found to exceed the upper bounds showing the promise of using two different fillers in polymers. Results showed that for polymers having a relatively high gas permeability (>= 104 barrer) but low selectivity (<= 2.5) such as PTMSP, addition of the MOF as the second filler can have a dramatic effect on the final gas permeability and selectivity of the MMM. Property-performance relations were analyzed to understand how the structural and chemical properties of the fillers affect the permeability of the resulting MMMs, and MOFs having Zn, Cu, and Cd metals were found to lead to the highest increase in gas permeability of MMMs. This work highlights the significant potential of using COF and MOF fillers in MMMs to achieve better gas separation performances than MMMs with one type of filler, especially for H2 purification and CO2 capture applications.
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    PublicationOpen Access
    MOF-based MMMs breaking the upper bounds of polymers for a large variety of gas separations
    (Elsevier, 2022) Department of Chemical and Biological Engineering; N/A; Keskin, Seda; Harman, Hilal Dağlar; Aydın, Sena; Faculty Member; PhD Student; Department of Chemical and Biological Engineering; College of Engineering; Graduate School of Sciences and Engineering; 40548; N/A; N/A
    Mixed matrix membranes (MMMs) are a strong alternative to the conventional polymeric membranes which suffer from a trade-off between selectivity and gas permeability. Considering the existence of a large number of metal-organic frameworks (MOFs) and polymers, computational screening of MOF/polymer MMMs is strongly desired to explore their upper limits in various gas separation processes before experimental efforts. In this work, we computed permeability of CO2, CH4, N-2, O-2, H-2, and He gases in 5599 metal organic frameworks (MOFs) using atomically-detailed simulations and then assessed performances of >180,000 different MOF/polymer MMMs for 11 different gas separations He/H-2, He/N-2, He/CH4, N-2/CH4, H-2/N-2, H-2/CH4 O-2/N-2, CO2/N-2, CO2/CH4, H-2/CO2, He/CO2 . Our results revealed that many MOF/polymer MMMs exceed the upper bounds due to their high gas permeability and/or selectivity. The impact of MOFs on the separation performances of polymers was examined to provide guidelines for the best MOF-polymer pairing for a variety of gas separations. Data showed that using MOFs as fillers significantly improves the permeability of CO2, CH4, N-2, O-2, H-2, and He gases in 41 different types of polymers without changing their selectivities. Many MOFs offer a great opportunity for MMM applications by improving both the permeability and selectivity of polymers such as of Teflon AF-2400 for N-2/CH4, PTMSP-co(95/5) for H-2/CH4, PTMSDPA for O-2/N-2 and PTMSP for CO2/CH4 separations. The best MOF fillers leading to MMMs with exceptional selectivities were found to have narrow pores and low porosities. These results will contribute to directing the experimental efforts to the best MOF/polymer MMM materials for numerous industrially important gas separation applications.
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    PublicationOpen Access
    High-throughput screening of COF membranes and COF/polymer MMMs for helium separation and hydrogen purification
    (American Chemical Society (ACS), 2022) N/A; Department of Chemical and Biological Engineering; Aydın, Sena; Altıntaş, Çiğdem; Keskin, Seda; Researcher; Department of Chemical and Biological Engineering; Graduate School of Sciences and Engineering; College of Engineering; N/A; N/A; 40548
    Hundreds of covalent organic frameworks (COFs) have been synthesized, and thousands of them have been computationally designed. However, it is impractical to experimentally test each material as a membrane for gas separations. In this work, we focused on the membrane-based gas separation performances of experimentally synthesized COFs and hypothetical COFs (hypoCOFs). Gas permeabilities of COFs were computed by combining the results of grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations, and many COF membranes were found to overcome the upper bound of polymeric membranes for He/H2, N2/CH4, H2/N2, He/CH4, H2/CH4, and He/N2 separations. We then examined the structure–permeability relations of the COF membranes that are above the upper bound for each of the six gas separations, and based on these relations, we proposed an efficient approach for the selection of the best hypoCOFs from a very large database. Molecular simulations showed that 120 hypoCOFs that we identified to be promising based on these structure–performance relations exceed the upper bound for He/CH4, He/N2, H2/CH4, and H2/N2 separations. Both real and hypothetical COFs were then studied as fillers in 25 different polymers, leading to a total of 29 020 COF/polymer and hypoCOF/polymer mixed matrix membranes (MMMs), representing the largest number of COF-based MMMs investigated to date. Permeabilities and selectivities of COF/polymer MMMs were computed for six different gas separations, and results revealed that 18 of the 25 polymers can be carried above the upper bound when COFs were used as fillers. The comprehensive analysis of COFs provided in this work will fully unlock the potential of COF membranes and COF/polymer MMMs for helium separation and hydrogen purification.