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Comparative study of separation performance of COFs and MOFs for CH4/CO2/H2 mixtures / Yunhua Liu in Industrial & engineering chemistry research, Vol. 49 N° 6 (Mars 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 6 (Mars 2010) . - pp. 2902–2906 Titre : Comparative study of separation performance of COFs and MOFs for CH4/CO2/H2 mixtures Type de document : texte imprimé Auteurs : Yunhua Liu, Auteur ; Dahuan Liu, Auteur ; Qingyuan Yang, Auteur Année de publication : 2010 Article en page(s) : pp. 2902–2906 Note générale : Industrial Chemistry Langues : Anglais (eng) Mots-clés : COFs--MOFs--CH4/CO2/H2--Comparative--  Mixtures Résumé : In this work, grand canonical Monte Carlo (GCMC) simulations were performed to evaluate the separation performance of covalent organic frameworks (COFs) compared with that of metal−organic frameworks (MOFs) for CH4/CO2/H2 mixtures. The simulation results show that the adsorption selectivities of COFs and MOFs are similar. The electrostatic contribution of framework charges in COFs should be taken into account, although it is smaller than that in MOFs. In addition, the present work shows that the ideal adsorbed solution theory (IAST) is applicable to most COFs. Note de contenu : Bibiogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901488f [article] Comparative study of separation performance of COFs and MOFs for CH4/CO2/H2 mixtures [texte imprimé] / Yunhua Liu, Auteur ; Dahuan Liu, Auteur ; Qingyuan Yang, Auteur . - 2010 . - pp. 2902–2906. Industrial Chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 6 (Mars 2010) . - pp. 2902–2906 Mots-clés : COFs--MOFs--CH4/CO2/H2--Comparative--  Mixtures Résumé : In this work, grand canonical Monte Carlo (GCMC) simulations were performed to evaluate the separation performance of covalent organic frameworks (COFs) compared with that of metal−organic frameworks (MOFs) for CH4/CO2/H2 mixtures. The simulation results show that the adsorption selectivities of COFs and MOFs are similar. The electrostatic contribution of framework charges in COFs should be taken into account, although it is smaller than that in MOFs. In addition, the present work shows that the ideal adsorbed solution theory (IAST) is applicable to most COFs. Note de contenu : Bibiogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901488f

Computational study on the influences of framework charges on CO2 uptake in metal−organic frameworks / Chengcheng Zheng in Industrial & engineering chemistry research, Vol. 48 N° 23 (Décembre 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 23 (Décembre 2009) . - pp. 10479–10484 Titre : Computational study on the influences of framework charges on CO2 uptake in metal−organic frameworks Type de document : texte imprimé Auteurs : Chengcheng Zheng, Auteur ; Dahuan Liu, Auteur ; Qingyuan Yang, Auteur Année de publication : 2010 Article en page(s) : pp. 10479–10484 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Computational--Influences--Framework--Charges--CO2  Uptake--Metal-−Organic--Frameworks Résumé : This work involved a computational study to investigate the influences of framework charges on CO2 uptake in metal−organic frameworks (MOFs), in which a total of 20 MOFs with different topologies, pore sizes, and chemical characteristics were examined. The results showed that, at atmospheric pressure, the contribution of the framework charges is generally large, and a linear relationship with pore size was found, showing that, when the pore size is larger than 3.3 nm, the contribution becomes smaller than 10%. On the other hand, the framework charge contribution was found to decrease rapidly with increasing pressure and to become less than 10% at pressures higher than 2.0 MPa. This work shows that the framework charge contribution in MOFs cannot be ignored in computational screening of MOF materials for CO2 capture under low-pressure conditions, whereas at moderate operating pressures, the contribution can be ignored in large-scale prescreening such as in the natural gas upgrading process. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901000x [article] Computational study on the influences of framework charges on CO2 uptake in metal−organic frameworks [texte imprimé] / Chengcheng Zheng, Auteur ; Dahuan Liu, Auteur ; Qingyuan Yang, Auteur . - 2010 . - pp. 10479–10484. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 23 (Décembre 2009) . - pp. 10479–10484 Mots-clés : Computational--Influences--Framework--Charges--CO2  Uptake--Metal-−Organic--Frameworks Résumé : This work involved a computational study to investigate the influences of framework charges on CO2 uptake in metal−organic frameworks (MOFs), in which a total of 20 MOFs with different topologies, pore sizes, and chemical characteristics were examined. The results showed that, at atmospheric pressure, the contribution of the framework charges is generally large, and a linear relationship with pore size was found, showing that, when the pore size is larger than 3.3 nm, the contribution becomes smaller than 10%. On the other hand, the framework charge contribution was found to decrease rapidly with increasing pressure and to become less than 10% at pressures higher than 2.0 MPa. This work shows that the framework charge contribution in MOFs cannot be ignored in computational screening of MOF materials for CO2 capture under low-pressure conditions, whereas at moderate operating pressures, the contribution can be ignored in large-scale prescreening such as in the natural gas upgrading process. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901000x

Quantum sieving in metal – organic frameworks / Dahuan Liu in Industrial & engineering chemistry research, Vol. 51 N° 1 (Janvier 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 1 (Janvier 2012) . - pp. 434–442 Titre : Quantum sieving in metal – organic frameworks : A computational study Type de document : texte imprimé Auteurs : Dahuan Liu, Auteur ; Wenjie Wang, Auteur ; Jianguo Mi, Auteur Année de publication : 2012 Article en page(s) : pp. 434–442 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Metal  organic  Hydrogen  Isotope Résumé : In this work, a systematic computational study was performed to investigate the quantum sieving in nine typical metal–organic frameworks (MOFs) for the separation of hydrogen isotope mixtures. The results show that Cu(F-pymo)2 and CPL-1 exhibit exceptional selectivity that is higher than other MOFs as well as other nanoporous materials such as carbon nanotubes, slit-shaped graphites, and zeolites studied so far. A concept named “quantum effective pore size” (QEPS) was proposed in this work, which can incorporate the effects of quantum sieving, and thus is temperature-dependent. On the basis of the new pore size, good correlations between pore size and selectivity can be established for the MOFs considered; particularly, they can explain the different selectivity performance of the two MOFs with highest selectivity at 40 and 77 K. This work indicates that MOFs are suitable candidates for the separation of hydrogen isotopes through quantum sieving. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2006802 [article] Quantum sieving in metal – organic frameworks : A computational study [texte imprimé] / Dahuan Liu, Auteur ; Wenjie Wang, Auteur ; Jianguo Mi, Auteur . - 2012 . - pp. 434–442. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 1 (Janvier 2012) . - pp. 434–442 Mots-clés : Metal  organic  Hydrogen  Isotope Résumé : In this work, a systematic computational study was performed to investigate the quantum sieving in nine typical metal–organic frameworks (MOFs) for the separation of hydrogen isotope mixtures. The results show that Cu(F-pymo)2 and CPL-1 exhibit exceptional selectivity that is higher than other MOFs as well as other nanoporous materials such as carbon nanotubes, slit-shaped graphites, and zeolites studied so far. A concept named “quantum effective pore size” (QEPS) was proposed in this work, which can incorporate the effects of quantum sieving, and thus is temperature-dependent. On the basis of the new pore size, good correlations between pore size and selectivity can be established for the MOFs considered; particularly, they can explain the different selectivity performance of the two MOFs with highest selectivity at 40 and 77 K. This work indicates that MOFs are suitable candidates for the separation of hydrogen isotopes through quantum sieving. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2006802

Understanding the effect of trace amount of water on CO2 capture in natural gas upgrading in metal – organic frameworks / Hongliang Huang in Industrial & engineering chemistry research, Vol. 51 N° 30 (Août 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 30 (Août 2012) . - pp. 10031-10038 Titre : Understanding the effect of trace amount of water on CO2 capture in natural gas upgrading in metal – organic frameworks : A molecular simulation study Type de document : texte imprimé Auteurs : Hongliang Huang, Auteur ; Wenjuan Zhang, Auteur ; Dahuan Liu, Auteur Année de publication : 2012 Article en page(s) : pp. 10031-10038 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Modeling  Molecular  model  Upgrading  Natural  gas  Carbon  dioxide Résumé : In this work, molecular simulations were performed to investigate the effect of trace amount of water on CO2 capture in natural gas upgrading process in a diverse collection of 25 metal-organic frameworks (MOFs). The results show that the interaction between water molecules and MOFs plays a crucial role: at the condition of weak interaction, water molecules move freely in the materials and show a negligible effect on the adsorption selectivity of CO2/CH4; while when the interaction is strong enough that water molecules are adsorbed to the preferential adsorption sites in MOFs, the effect can be significant, depending on the strength of water adsorption. In this case, the electrostatic interaction produced by the MOF framework is the dominant factor. This work provides a better understanding of the different behaviors of water effect on CO2 capture observed previously that may guide the future application of MOFs in industrial separations. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26201416 [article] Understanding the effect of trace amount of water on CO2 capture in natural gas upgrading in metal – organic frameworks : A molecular simulation study [texte imprimé] / Hongliang Huang, Auteur ; Wenjuan Zhang, Auteur ; Dahuan Liu, Auteur . - 2012 . - pp. 10031-10038. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 30 (Août 2012) . - pp. 10031-10038 Mots-clés : Modeling  Molecular  model  Upgrading  Natural  gas  Carbon  dioxide Résumé : In this work, molecular simulations were performed to investigate the effect of trace amount of water on CO2 capture in natural gas upgrading process in a diverse collection of 25 metal-organic frameworks (MOFs). The results show that the interaction between water molecules and MOFs plays a crucial role: at the condition of weak interaction, water molecules move freely in the materials and show a negligible effect on the adsorption selectivity of CO2/CH4; while when the interaction is strong enough that water molecules are adsorbed to the preferential adsorption sites in MOFs, the effect can be significant, depending on the strength of water adsorption. In this case, the electrostatic interaction produced by the MOF framework is the dominant factor. This work provides a better understanding of the different behaviors of water effect on CO2 capture observed previously that may guide the future application of MOFs in industrial separations. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26201416