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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