UNIQUAC correlation of liquid–liquid equilibrium in systems involving ionic liquids: The DFT–PCM approach

COSMO-RS as a tool for property prediction of IL mixtures—A review

“…Especially fluid phase properties of IL containing mixtures, such as activity coefficients and solubilities are important for the design of separations processes, the choice of a reaction medium and many other applications. The models that have been applied to the prediction of these properties range from molecular dynamics (MD) using atomistic force fields [5,6], over quantitative structure-property relationship (QSPR) models [7,8] thermodynamic models, such as NRTL, UNIQUAC, or UNIFAC [9][10][11]. Molecular dynamics simulations need appropriate force fields that have to be specially developed for thermodynamic property prediction of ILs.…”

Theoretical Study on Interactions between N-Butylpyridinium Nitrate and Thiophenic Compounds

“…7 The simultaneous separation of thiophene and pyridine from isooctane were investigated by the non-random two liquid (NRTL) and UNIversal QUAasi-Chemical (UNIQUAC) models with 1-ethyl-3-methylimidazolium acetate [ 8 Aznar et al used the UNIQUAC model to correlate the liquid-liquid equilibrium (LLE) of fifty ternary systems involving twelve different ionic liquids with the activity coefficient. 9 Molecular dynamics simulations of solutions of benzene in dimethylimidazolium chloride and dimethylimidazolium hexafluorophosphate have been performed to explain the better solubility of aromatic compounds compared to aliphatic compounds in the ionic liquids of dimethylimidazolium.…”

Prediction by the ASOG method of liquid–liquid equilibrium for binary and ternary systems containing 1-alkyl-3-methylimidazolium hexafluorophosphate

“…In this table, the values marked with (*) were estimated by the procedure above, while the other values were taken from Kojima and Tochigi [44]. 6 ] + 1-pentanol.…”

“…Several authors [4,[12][13][14]27] have used the NRTL model for the activity coefficient [34] as the standard correlation model for binary and ternary systems including ionic liquids. More recently, some works [35][36][37][38][39][40][41][42][43][44] using UNIQUAC [45] have been reported. In this work, LLE data for binary and ternary systems including ionic liquids are, by the first time, predicted by a group-contribution model for the activity coefficient, the ASOG model [46][47][48][49].…”