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

Abstract

a b s t r a c tIn its first applications to ionic liquids the COSMO-RS method has shown to yield good qualitative and satisfying quantitative predictions for the activity coefficients of neutral compounds in ionic liquids and for binary mixtures of ionic liquids and neutral solvents. Since this success was achieved predictively, i.e. without any special parameterization, COSMO-RS since then has become a widely used and efficient tool for the prediction and screening of ionic liquid properties. In this article we give an overview of the various approaches and methodological differences used in this context by different groups.

Aromatic sulfur‐nitrogen extraction using ionic liquids: Experiments and predictions using an a priori model

“…[35][36][37] For the IL modeling, COSMO-RS solves the problem in either of the three steps: (a) the metafile, (b) ionpair approach, and (c) the electro neutral approach. 38 We have used metafile approach in which the ions are treated separately in the quantum chemical COSMO calculation, and the IL is described as the sum of sigma profile, area, and volume of the cation and anion. This sigma profile provides the charge distribution over the molecular surface which is required in order to calculate the molecular interaction energies such as misfit (E misfit ), hydrogen bond (E HB ), and van der Waals(E vdW ) interactions.…”

Group contribution lattice fluid equation of state for CO2–ionic liquid systems: An experimental and modeling study

“…38,41,56,64,66,79,95,[107][108][109][110][111][112] In order to achieve a deep insight into structure-property relation, we measured the solubility of CO 2 Figure 9, for the ILs with the same anion [Tf 2 N] 2 , the difference of Henry's constants among imidazolium, pyrrolidinium, and pyridinium-based cations is not significant with n (the number of carbon atoms in the alkyl chain on cation of ILs) < 8. However, for the ILs with ammonium and phosphoniumbased cations and the same anion [Tf 2 N] 2 , the Henry's constants follow the order of [P 6,6,6,14 2 . Therefore, the long alkyl chain length on the cation may influence CO 2 solubility effectively.…”

Screening of RTILs for propane/propylene separation using COSMO-RS methodology

“…Several methods have been reported to predict the thermodynamic behavior of different compounds in ionic liquids ranging from molecular dynamics (MD) using atomistic force fields, over quantitative structure-property relationship (QSPR) models, to classical thermodynamic models, such as NRTL, UNIQUAC or UNI-FAC [23,24]. The main drawback is that most of the parameters of these models must be determined from a large amount of experimental data, which is not available for the vast majority of ionic liquids [25].…”

“…The main drawback is that most of the parameters of these models must be determined from a large amount of experimental data, which is not available for the vast majority of ionic liquids [25]. On the contrary, the quantum chemistry based of the ''conductor-like screening model for real solvents'' (COSMO-RS) method has a small and general parameter set that does not need to be adjusted to specific ILs and therefore it can be applied in a predictive way to the full range of ILs [24]. The COSMO-RS calculations are based on a unique combination of a quantum chemical treatment of solutes and solvents with an efficient statistical thermodynamics procedure for the molecular surface interactions which finally enables the efficient calculation of many properties that other methods can barely predict.…”