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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