Researcher:
Atcı, Erhan

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Master Student

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Erhan

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Atcı

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Atcı, Erhan

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2011 - 20123

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Researcher Of Publications: search.filters.isAuthorOfPublication.34229f58-634d-41b5-ba98-77a7e9d0fd44

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    Atomically detailed models for transport of gas mixtures in ZIF membranes and ZIF/polymer composite membranes
    (amer Chemical Soc, 2012) N/A; Department of Chemical and Biological Engineering; Department of Chemical and Biological Engineering; Atcı, Erhan; Keskin, Seda; Master Student; Faculty Member; Graduate School of Sciences and Engineering; College of Engineering; N/A; 40548
    In this work, we introduced atomic models for transport of single component gases (CH4, CO2, H-2, and N-2) and binary gas mixtures (H-2/CO2, H-2/N-2, H-2/CH4) in zeolite imidazolate framework (ZIF) membranes and ZIF/polymer composite membranes. the predictions of atomic models were validated by comparing with the available experimental data for a ZIF-90 membrane. Motivated from the good agreement between experimental measurements and predictions of our molecular simulations for single gas and mixture permeances, we extended atomic modeling methods to an unfabricated ZIF membrane, ZIF-65, for predicting its separation performance. Various selectivities of ZIF membranes such as ideal selectivity, mixture selectivity, Adsorption selectivity, and diffusion selectivity were computed for a wide range of operating conditions to assess the potential of ZIF membranes in H-2/CO2 separations. We then combined atomic simulations with continuum modeling to estimate the performance of ZIF-90/Matrimid and ZIF-90/Ultem composite membranes for gas separations. Our theoretical predictions agreed very well with the experimental measurements for these two composite membranes, and therefore, we assessed the performances of several ZIF/polymer membranes composed of various polymers, ZIF-90 and ZIF-65, for separation of H-2 from CO2.
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    Understanding the potential of zeolite imidazolate framework membranes in gas separations using atomically detailed calculations
    (amer Chemical Soc, 2012) N/A; Department of Chemical and Biological Engineering; Department of Chemical and Biological Engineering; Atcı, Erhan; Keskin, Seda; Master Student; Faculty Member; Graduate School of Sciences and Engineering; College of Engineering; N/A; 40548
    Zeolite imidazolate frameworks (ZIFs) offer considerable potential for gas separation applications due to their tunable pore sizes, large surface areas, high pore volumes, and good thermal and mechanical stabilities. although a significant number of ZIFs has been synthesized in the powder form to date, very little is currently known about the potential performance of ZIFs for membrane-based gas separation applications. in this work, we used atomically detailed calculations to predict the performance of 15 different ZIP materials both in adsorption-based and membrane-based separations of CH4/H-2, CO2/CH4, and CO2/H-2 mixtures. We predicted adsorption-based selectivity, working capacity, membrane-based selectivity, and gas permeability of ZIFs. Our results identified several ZIFs that can outperform traditional zeolite membranes and widely studied metal organic framework membranes in CH4/H-2, CO2/CH4, and CO2/H-2 separation processes. Finally, the accuracy of the mixing theories estimating mixture adsorption and diffusion based on single component data was tested.
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    Adsorption and transport of CH4, CO2, H-2 mixtures in a bio-MOF material from molecular simulations
    (Amer Chemical Soc, 2011) N/A; N/A; Department of Chemical and Biological Engineering; Department of Chemical and Biological Engineering; Atcı, Erhan; Eruçar, İlknur; Keskin, Seda; Master Student; PhD Student; Faculty Member; Graduate School of Sciences and Engineering; Graduate School of Sciences and Engineering; College of Engineering; N/A; 260094; 40548
    Accurate description of gas adsorption and diffusion in nanoporous materials is crucial in envisioning new materials for adsorption-based and membrane-based gas separations. This study provides the first information about the equilibrium and transport properties of different gas mixtures in a bio-metal organic framework (bio-MOF). Adsorption isotherms and self-diffusivity coefficients of CH4, CO2, H-2, and their binary mixtures in bio-MOF-11 were computed using grand canonical Monte Carlo and equilibrium molecular dynamics simulations. Results showed that bio-MOF-11 exhibits significantly higher adsorption selectivity for CO2 over CH4 and H-2 than the widely studied MOFs. Bio-MOF-11 outperforms several isoreticular MOFs, traditional zeolites, and zeolite imidazolate frameworks in membrane-based separations of CH4/H-2, CO2/CH4, and CO2/H-2 mixtures due to its high gas permeability and permeation selectivity. The methods used in this work will assess the potential of bio-MOFs in gas separations and accelerate development of new bio-MOFs for targeted applications by providing molecular insights into adsorption transport of gas mixtures.