| Titre : | In silico prediction of molecular volumes, heat capacities, and temperature-dependent densities of ionic liquids (2009) |
| Auteurs : | Ulrich P. R. M. Preiss, Auteur ; John M. Slattery, Auteur ; Ingo Krossing, Auteur |
| Type de document : | Article : texte imprimé |
| Dans : | Industrial & engineering chemistry research (Vol. 48 N°4, Février 2009) |
| Article en page(s) : | p. 2290–2296 |
| Note générale : | Chemical engineering |
| Langues : | Anglais |
| Tags : | Heat capacities Temperature-dependent density Ionic liquids |
| Résumé : | We present a fast and reliable general estimation of the heat capacity, Cp, and temperature-dependent density, ρ, of ionic liquids, based on a new in silico method to calculate the molecular volume, Vm. The knowledge of Vm allows the prediction of many physical properties of hitherto unknown ionic liquids as well as the prediction of lattice energies and entropies of salts. |
| En ligne : | http://pubs.acs.org/doi/abs/10.1021/ie801268a |
