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Assessment of a metal−organic framework membrane for gas separations using atomically detailed calculations: CO2, CH4, N2, H2 mixtures in MOF-5 / Seda Keskin in Industrial & engineering chemistry research, Vol. 48 N°2 (Janvier 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N°2 (Janvier 2009) . - p. 914–922 Titre : Assessment of a metal−organic framework membrane for gas separations using atomically detailed calculations: CO2, CH4, N2, H2 mixtures in MOF-5 Type de document : texte imprimé Auteurs : Seda Keskin, Auteur ; David S. Sholl, Auteur Année de publication : 2009 Article en page(s) : p. 914–922 Note générale : chemical engineering Langues : Anglais (eng) Mots-clés : Metal−Organic  Framework Résumé : Metal−organic frameworks (MOFs) have emerged as a fascinating alternative to more traditional nanoporous materials. Although hundreds of different MOF structures have been synthesized in powder form, little is currently known about the potential performance of MOFs for membrane-based separations. We have used atomistic calculations to predict the performance of a MOF membrane for separation of various gas mixtures in order to provide information for material selection in membrane design. Specifically, we investigated the performance of MOF-5 as a membrane for separation of CO2/CH4, CO2/H2, CO2/N2, CH4/H2, N2/H2, and N2/CH4 mixtures at room temperature. In every case, mixture effects play a crucial role in determining the membrane performance. Although the membrane selectivities predicted for MOF-5 are not large for the mixtures we studied, our result suggest that atomistic simulations will be a useful tool for considering the large number of MOF crystal structures that are known in order to seek membrane materials with more desirable characteristics. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8010885 [article] Assessment of a metal−organic framework membrane for gas separations using atomically detailed calculations: CO2, CH4, N2, H2 mixtures in MOF-5 [texte imprimé] / Seda Keskin, Auteur ; David S. Sholl, Auteur . - 2009 . - p. 914–922. chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N°2 (Janvier 2009) . - p. 914–922 Mots-clés : Metal−Organic  Framework Résumé : Metal−organic frameworks (MOFs) have emerged as a fascinating alternative to more traditional nanoporous materials. Although hundreds of different MOF structures have been synthesized in powder form, little is currently known about the potential performance of MOFs for membrane-based separations. We have used atomistic calculations to predict the performance of a MOF membrane for separation of various gas mixtures in order to provide information for material selection in membrane design. Specifically, we investigated the performance of MOF-5 as a membrane for separation of CO2/CH4, CO2/H2, CO2/N2, CH4/H2, N2/H2, and N2/CH4 mixtures at room temperature. In every case, mixture effects play a crucial role in determining the membrane performance. Although the membrane selectivities predicted for MOF-5 are not large for the mixtures we studied, our result suggest that atomistic simulations will be a useful tool for considering the large number of MOF crystal structures that are known in order to seek membrane materials with more desirable characteristics. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8010885

Atomically detailed modeling of metal organic frameworks for adsorption, diffusion, and separation of noble gas mixtures / Yeliz Gurdal in Industrial & engineering chemistry research, Vol. 51 N° 21 (Mai 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 21 (Mai 2012) . - pp. 7373–7382 Titre : Atomically detailed modeling of metal organic frameworks for adsorption, diffusion, and separation of noble gas mixtures Type de document : texte imprimé Auteurs : Yeliz Gurdal, Auteur ; Seda Keskin, Auteur Année de publication : 2012 Article en page(s) : pp. 7373–7382 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Metal  organic  Adsorption  Gas Résumé : Atomically detailed simulations have been widely used to assess gas storage and gas separation properties of metal organic frameworks (MOFs). We used molecular simulations to examine adsorption, diffusion, and separation of noble gas mixtures in MOFs. Adsorption isotherms and self-diffusivities of Xe/Kr and Xe/Ar mixtures at various compositions in ten representative MOFs were computed using grand canonical Monte Carlo and equilibrium molecular dynamics simulations. Several properties of MOFs such as adsorption selectivity, working capacity, diffusion selectivity, permeation selectivity, and gas permeability were evaluated and compared with those of traditional nanoporous materials. Results showed that MOFs are promising candidates for Xe/Kr and Xe/Ar separations due to their high Xe selectivity and permeability. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie300766s [article] Atomically detailed modeling of metal organic frameworks for adsorption, diffusion, and separation of noble gas mixtures [texte imprimé] / Yeliz Gurdal, Auteur ; Seda Keskin, Auteur . - 2012 . - pp. 7373–7382. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 21 (Mai 2012) . - pp. 7373–7382 Mots-clés : Metal  organic  Adsorption  Gas Résumé : Atomically detailed simulations have been widely used to assess gas storage and gas separation properties of metal organic frameworks (MOFs). We used molecular simulations to examine adsorption, diffusion, and separation of noble gas mixtures in MOFs. Adsorption isotherms and self-diffusivities of Xe/Kr and Xe/Ar mixtures at various compositions in ten representative MOFs were computed using grand canonical Monte Carlo and equilibrium molecular dynamics simulations. Several properties of MOFs such as adsorption selectivity, working capacity, diffusion selectivity, permeation selectivity, and gas permeability were evaluated and compared with those of traditional nanoporous materials. Results showed that MOFs are promising candidates for Xe/Kr and Xe/Ar separations due to their high Xe selectivity and permeability. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie300766s

Comparing performance of CPO and IRMOF membranes for gas separations using atomistic models / Seda Keskin in Industrial & engineering chemistry research, Vol. 49 N° 22 (Novembre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 22 (Novembre 2010) . - pp. 11689-11696 Titre : Comparing performance of CPO and IRMOF membranes for gas separations using atomistic models Type de document : texte imprimé Auteurs : Seda Keskin, Auteur Année de publication : 2011 Article en page(s) : pp. 11689-11696 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Modeling Résumé : Atomically detailed simulations were used to present the first information about the performance of isostructural metal organic frameworks (MOFs) having different metal sites, CPO-27-M (M = Ni, Co), as adsorbents and membranes for separation of CH4/H2 mixtures. Adsorption isotherms and diffusion coefficients of both single components and CH4/H2 mixtures were computed, and this data was used to predict adsorption selectivity, diffusion selectivity, ideal selectivity, and membrane selectivity of CPO materials at various pressures and feed compositions. Separation performance of CPO materials was compared with other MOFs such as IRMOF-1, -8, -10, -14 and with well-known nanoporous materials, such as zeolites MFI, LTA, and CHA and carbon nanotubes. Results showed that CPO materials exhibit higher adsorption selectivity and membrane selectivity than IRMOFs. These results give insight into the physical properties of MOFs that will be desirable in tuning the structure of MOFs for specific gas separations. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=23437869 [article] Comparing performance of CPO and IRMOF membranes for gas separations using atomistic models [texte imprimé] / Seda Keskin, Auteur . - 2011 . - pp. 11689-11696. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 22 (Novembre 2010) . - pp. 11689-11696 Mots-clés : Modeling Résumé : Atomically detailed simulations were used to present the first information about the performance of isostructural metal organic frameworks (MOFs) having different metal sites, CPO-27-M (M = Ni, Co), as adsorbents and membranes for separation of CH4/H2 mixtures. Adsorption isotherms and diffusion coefficients of both single components and CH4/H2 mixtures were computed, and this data was used to predict adsorption selectivity, diffusion selectivity, ideal selectivity, and membrane selectivity of CPO materials at various pressures and feed compositions. Separation performance of CPO materials was compared with other MOFs such as IRMOF-1, -8, -10, -14 and with well-known nanoporous materials, such as zeolites MFI, LTA, and CHA and carbon nanotubes. Results showed that CPO materials exhibit higher adsorption selectivity and membrane selectivity than IRMOFs. These results give insight into the physical properties of MOFs that will be desirable in tuning the structure of MOFs for specific gas separations. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=23437869

High CO2 selectivity of a microporous metal–imidazolate framework / Seda Keskin in Industrial & engineering chemistry research, Vol. 50 N° 13 (Juillet 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 13 (Juillet 2011) . - pp. 8230-8236 Titre : High CO2 selectivity of a microporous metal–imidazolate framework : a molecular simulation study Type de document : texte imprimé Auteurs : Seda Keskin, Auteur Année de publication : 2011 Article en page(s) : pp. 8230-8236 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Modeling  Molecular  model  Microporosity  Carbon  dioxide Résumé : Molecular simulations were used to investigate separation of CO2 from CH4 and N2 in a recently synthesized microporous metal—imidazolate framework (MMIF). Single component adsorption isotherms of CO2, CH4, and N2 in MMIF were computed using Grand Canonical Monte Carlo simulations, and a good agreement between simulations and experiments was found. Binary mixture adsorption isotherms were also computed and the validity of the ideal adsorbed solution theory was tested. Effects of bulk gas composition, temperature, pressure, and electrostatic interactions on the adsorption selectivity were investigated. MMIF outperformed many other metal organic frameworks and zeolites in adsorption-based CO2 separations. More interestingly, molecular dynamics simulations showed that diffusion of CO2 is several orders of magnitude larger than the diffusivity of CH4 in the pores of MMIF. This makes MMIF a very promising material for kinetic separations with an unprecedentedly high CO2/CH4 selectivity. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24332148 [article] High CO2 selectivity of a microporous metal–imidazolate framework : a molecular simulation study [texte imprimé] / Seda Keskin, Auteur . - 2011 . - pp. 8230-8236. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 13 (Juillet 2011) . - pp. 8230-8236 Mots-clés : Modeling  Molecular  model  Microporosity  Carbon  dioxide Résumé : Molecular simulations were used to investigate separation of CO2 from CH4 and N2 in a recently synthesized microporous metal—imidazolate framework (MMIF). Single component adsorption isotherms of CO2, CH4, and N2 in MMIF were computed using Grand Canonical Monte Carlo simulations, and a good agreement between simulations and experiments was found. Binary mixture adsorption isotherms were also computed and the validity of the ideal adsorbed solution theory was tested. Effects of bulk gas composition, temperature, pressure, and electrostatic interactions on the adsorption selectivity were investigated. MMIF outperformed many other metal organic frameworks and zeolites in adsorption-based CO2 separations. More interestingly, molecular dynamics simulations showed that diffusion of CO2 is several orders of magnitude larger than the diffusivity of CH4 in the pores of MMIF. This makes MMIF a very promising material for kinetic separations with an unprecedentedly high CO2/CH4 selectivity. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24332148

Predicting the performance of zeolite imidazolate framework/polymer mixed matrix membranes for CO2, CH4, and H2 separations using molecular simulations / Gamze Yilmaz in Industrial & engineering chemistry research, Vol. 51 N° 43 (Octobre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 43 (Octobre 2012) . - pp. 14218-14228 Titre : Predicting the performance of zeolite imidazolate framework/polymer mixed matrix membranes for CO2, CH4, and H2 separations using molecular simulations Type de document : texte imprimé Auteurs : Gamze Yilmaz, Auteur ; Seda Keskin, Auteur Année de publication : 2013 Article en page(s) : pp. 14218-14228 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Modeling  Molecular  model  Carbon  dioxide  Zeolite  Prediction Résumé : We used molecular simulations to assess the performance of zeolite imidazolate framework (ZIF) based mixed matrix membranes (MMMs) for CO2/CH4, H2/CH4, and H2/CO2 separations. The gas permeability of ZIF based MMMs was estimated based on the gas permeability of pure ZIFs obtained from molecular simulations and the gas permeability of pure polymers obtained from experimental studies. Predicted gas selectivity and permeability were compared with the available experimental data of MMMs in which ZIF-8 and ZIF-90 were used as filler particles. After showing the good agreement between the predictions of theoretical methods and experiments, we estimated gas selectivity and permeability of 360 new MMMs composed of 15 different ZIFs and 24 different polymers. Our results showed that ZIF-11 based MMMs exhibit high performance for separation of CO2/CH4 whereas ZIF-65 based MMMs are good candidates for H2/CO2 separation. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26593349 [article] Predicting the performance of zeolite imidazolate framework/polymer mixed matrix membranes for CO2, CH4, and H2 separations using molecular simulations [texte imprimé] / Gamze Yilmaz, Auteur ; Seda Keskin, Auteur . - 2013 . - pp. 14218-14228. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 43 (Octobre 2012) . - pp. 14218-14228 Mots-clés : Modeling  Molecular  model  Carbon  dioxide  Zeolite  Prediction Résumé : We used molecular simulations to assess the performance of zeolite imidazolate framework (ZIF) based mixed matrix membranes (MMMs) for CO2/CH4, H2/CH4, and H2/CO2 separations. The gas permeability of ZIF based MMMs was estimated based on the gas permeability of pure ZIFs obtained from molecular simulations and the gas permeability of pure polymers obtained from experimental studies. Predicted gas selectivity and permeability were compared with the available experimental data of MMMs in which ZIF-8 and ZIF-90 were used as filler particles. After showing the good agreement between the predictions of theoretical methods and experiments, we estimated gas selectivity and permeability of 360 new MMMs composed of 15 different ZIFs and 24 different polymers. Our results showed that ZIF-11 based MMMs exhibit high performance for separation of CO2/CH4 whereas ZIF-65 based MMMs are good candidates for H2/CO2 separation. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26593349

Screening metal – organic framework - based mixed - matrix membranes for CO2/CH4 separations / Ilknur Erucar in Industrial & engineering chemistry research, Vol. 50 N° 22 (Novembre 2011) 

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