Article : texte imprimé

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

Manish S. Kelkar, Auteur ; Wei Shi, Auteur ; Edward J. Anthony, Auteur |

Dans Industrial & engineering chemistry research (Vol. 47 N° 23, Décembre 2008)

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 li[...]

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