Ionic liquids for the separation of benzene and cyclohexane – COSMO-RS screening and experimental validation

Insights into Ionic Liquid/Aromatic Systems from NMR Spectroscopy: How Water Affects Solubility and Intermolecular Interactions

“…They are non‐conventional salts with melting points below 100 °C which present important advantages, such as negligible vapor pressure, high chemical, thermal, and electrochemical stability, and they can be tailored by selecting the cation and the anion . These unique properties are directly dependent on the microscopic intermolecular structure of ILs and many studies have been carried out to understand them . Between all the IL applications, aromatic separation processes are the ones which present a major interest in industry due to the ability of ILs to preferentially solubilize these hydrocarbons .…”

“…[2] These unique properties are directly dependent on the microscopic intermolecular structure of ILs and many studies have been carried out to understand them. [3][4][5][6][7][8] Between all the IL applications, aromatic separation processes are the ones which present a major interest in industry due to the ability of ILs to preferentially solubilize these hydrocarbons. [9][10] In this context, the growing interest in IL-aromatic systems has led to a large number of publications focused on the extraction of aromatic hydrocarbons from their mixtures with aliphatics, though scarce information has been developed to deeply study the chemical interactions and the structures which appear when liquid clathrates (LCs) are formed.…”

COSMO‐RS based ionic liquid screening for the separation of acetonitrile and ethanol azeotropic mixture

“…The Conductorlike Screening Model for Real Solvents (COSMO-RS) [24][25][26] has been a popular alternative to GCMs due to its high efficiency and good predictive accuracy using fewer parameters for screening ILs. [27][28][29] The efficiency of ILs depends upon the non-covalent interactions between ILs and the solvents, and this result has been verified in the literature. [30][31][32][33][34][35] For the study of intermolecular interactions, Keinan et al 36 presented the reduced density gradient method based on properties of the electron density, which complements the conventional quantum-chemical theories of bonding, such as the atom in molecules (AIM) 37 and electron localization function (ELF).…”

“…However, the performance of the GCMs relies on the quality of the interaction parameters, and these methods are limited by the numbers of databases. The Conductor‐like Screening Model for Real Solvents (COSMO‐RS) has been a popular alternative to GCMs due to its high efficiency and good predictive accuracy using fewer parameters for screening ILs …”

Understanding liquid–liquid equilibria in binary mixtures of hydrocarbons with a thermally robust perarylphosphonium-based ionic liquid

“…Moreover, they have been the subject of a number of experimental and modeling studies. [3][4][5][6][7][8][9][10][11][12][13] Many of these studies have focused on the effects of cation and anion structure on the extraction/ separation of aromatic compounds from hydrocarbon mixtures. [14][15][16][17][18][19][20] Certain ILs when mixed with aromatic compounds such as benzene, toluene, or xylenes in excess concentrations form two distinct liquid phases: an ion-rich phase and an almost pure aromatic phase.…”