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Determining the accuracy of classical force fields for ionic liquids / Manish S. Kelkar in Industrial & engineering chemistry research, Vol. 47 N° 23 (Décembre 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 N° 23 (Décembre 2008) . - p. 9115–9126 Titre : Determining the accuracy of classical force fields for ionic liquids : atomistic simulation of the thermodynamic and transport properties of 1-Ethyl-3-methylimidazolium ethylsulfate ([emim][EtSO4]) and its mixtures with water Type de document : texte imprimé Auteurs : Manish S. Kelkar, Auteur ; Wei Shi, Auteur ; Edward J. Anthony, Auteur Année de publication : 2009 Article en page(s) : p. 9115–9126 Note générale : Chemistry engineering Langues : Anglais (eng) Mots-clés : Accuracy  of  classical  Ionic  liquids  Atomistic  simulation  of  the  thermodynamic Résumé : The ability of simple classical force fields to predict the structure and density of ionic liquids is now well-established. However, it is less clear how accurate such force fields are for a range of other pure and mixture properties of ionic liquids. In this work, a single classical force field is used to compute a wide range of thermodynamic and transport properties for the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate ([emim][EtSO4]). In addition to liquid densities, the volumetric expansivity, heat capacity, enthalpy of vaporization, rotational relaxation time, self-diffusivity, shear viscosity, and thermal conductivity are computed at various temperatures for the pure ionic liquid. The density, excess molar volume, enthalpy of mixing, partial molar enthalpy, water solubility as a function of partial pressure, rotational relaxation time, self-diffusivity, shear viscosity, and thermal conductivity are also computed for mixtures that contain different concentrations of water at various temperatures. The agreement between simulations and experiment is fair for most properties, although deviations in enthalpy of mixing, viscosity, and self-diffusivity are often large. It is shown that much of the error for mixtures with water likely is due to neglect of the water polarizability, which results in too strong of an attraction between water and the [EtSO4] anion. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800843u#auth-fn1 [article] Determining the accuracy of classical force fields for ionic liquids : atomistic simulation of the thermodynamic and transport properties of 1-Ethyl-3-methylimidazolium ethylsulfate ([emim][EtSO4]) and its mixtures with water [texte imprimé] / Manish S. Kelkar, Auteur ; Wei Shi, Auteur ; Edward J. Anthony, Auteur . - 2009 . - p. 9115–9126. Chemistry engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 N° 23 (Décembre 2008) . - p. 9115–9126 Mots-clés : Accuracy  of  classical  Ionic  liquids  Atomistic  simulation  of  the  thermodynamic Résumé : The ability of simple classical force fields to predict the structure and density of ionic liquids is now well-established. However, it is less clear how accurate such force fields are for a range of other pure and mixture properties of ionic liquids. In this work, a single classical force field is used to compute a wide range of thermodynamic and transport properties for the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate ([emim][EtSO4]). In addition to liquid densities, the volumetric expansivity, heat capacity, enthalpy of vaporization, rotational relaxation time, self-diffusivity, shear viscosity, and thermal conductivity are computed at various temperatures for the pure ionic liquid. The density, excess molar volume, enthalpy of mixing, partial molar enthalpy, water solubility as a function of partial pressure, rotational relaxation time, self-diffusivity, shear viscosity, and thermal conductivity are also computed for mixtures that contain different concentrations of water at various temperatures. The agreement between simulations and experiment is fair for most properties, although deviations in enthalpy of mixing, viscosity, and self-diffusivity are often large. It is shown that much of the error for mixtures with water likely is due to neglect of the water polarizability, which results in too strong of an attraction between water and the [EtSO4] anion. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800843u#auth-fn1