Group contribution model for estimation of surface tension of ionic liquids

Farhad Gharagheizi (1) , Poorandokht Ilani-Kashkouli (2) , Amir H. Mohammadi (3)

1 Department of Chemical Engineering
2 Department of chemical engineering
3 CEP/Fontainebleau

In this communication, a reliable group contribution method is developed for estimation of surface tension of ionic liquids. A data set including 920 experimental data for 51 ionic liquids collected from various references is used to develop and assess the predictive capability of the model. The data set covers a temperature range of 268.3 through 743.7K and a surface tension range of 0.02499 through 0.0647Nm -1. It employs a total of 19 sub-structures plus temperature to predict the surface tension. To better distinct the effects of anion and cation on the surface tension of ionic liquids, 12 sub-structures related to chemical structure of anion, and 7 substructures related to the chemical structure of cation were implemented. The results of this method show an average absolute relative deviation (AARD) of 3.6% from experimental data.

Mots clés: Chemical structure; Dataset; Group contribution; Ionic liquid; Reliable model; Surface tension; Average absolute relative deviations; Effects of anions

Domaines: Sciences de l'ingénieur [physics]; Génie des procédés

Farhad Gharagheizi, Poorandokht Ilani-Kashkouli, Amir H. Mohammadi. Group contribution model for estimation of surface tension of ionic liquids. Chemical Engineering Science, 2012, 78, pp.204-208. ⟨10.1016/j.ces.2012.05.008⟩. ⟨hal-00796669⟩