Documents disponibles écrits par cet auteur

Structure and dynamics of neat and CO2-reacted Ionic liquid tetrabutylphosphonium 2-cyanopyrrolide / Hao Wu in Industrial & engineering chemistry research, Vol. 50 N° 15 (Août 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 15 (Août 2011) . - pp. 8983–8993 Titre : Structure and dynamics of neat and CO2-reacted Ionic liquid tetrabutylphosphonium 2-cyanopyrrolide Type de document : texte imprimé Auteurs : Hao Wu, Auteur ; Jindal K. Shah, Auteur ; Craig M. Tenney, Auteur Année de publication : 2011 Article en page(s) : pp. 8983–8993 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Ionic  liquid  Carbon  dioxide Résumé : Results of molecular dynamics simulations are reported in which the structure and dynamics of the reacted and unreacted forms of the task-specific ionic liquid (TSIL) tetrabutylphosphonium 2-cyanopyrrolide were computed. This particular ionic liquid is one of several newly discovered TSILs containing aprotic heterocyclic anions designed specifically for CO2 capture. The physical properties, liquid structure, and dynamics of the ionic liquid were computed as a function of extent of reaction with CO2. Translational and rotational dynamics showed little change upon reaction with CO2, in sharp contrast to traditional TSILs and consistent with experimental viscosity measurements. It is shown that this is due to the failure of a hydrogen-bond network to form upon reaction with CO2. The Henry’s law constants for the physical solubility of CO2, N2, O2, and H2O were computed for the unreacted TSIL and found to be comparable to values observed with other ionic liquids. In the reacted state, the solubility of CO2, N2, and O2 remained essentially unchanged, whereas the solubility of H2O increased by over a factor of 10 because of favorable hydrogen-bonding interactions with the carbamate. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24395844 [article] Structure and dynamics of neat and CO2-reacted Ionic liquid tetrabutylphosphonium 2-cyanopyrrolide [texte imprimé] / Hao Wu, Auteur ; Jindal K. Shah, Auteur ; Craig M. Tenney, Auteur . - 2011 . - pp. 8983–8993. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 15 (Août 2011) . - pp. 8983–8993 Mots-clés : Ionic  liquid  Carbon  dioxide Résumé : Results of molecular dynamics simulations are reported in which the structure and dynamics of the reacted and unreacted forms of the task-specific ionic liquid (TSIL) tetrabutylphosphonium 2-cyanopyrrolide were computed. This particular ionic liquid is one of several newly discovered TSILs containing aprotic heterocyclic anions designed specifically for CO2 capture. The physical properties, liquid structure, and dynamics of the ionic liquid were computed as a function of extent of reaction with CO2. Translational and rotational dynamics showed little change upon reaction with CO2, in sharp contrast to traditional TSILs and consistent with experimental viscosity measurements. It is shown that this is due to the failure of a hydrogen-bond network to form upon reaction with CO2. The Henry’s law constants for the physical solubility of CO2, N2, O2, and H2O were computed for the unreacted TSIL and found to be comparable to values observed with other ionic liquids. In the reacted state, the solubility of CO2, N2, and O2 remained essentially unchanged, whereas the solubility of H2O increased by over a factor of 10 because of favorable hydrogen-bonding interactions with the carbamate. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24395844