Dicyanamide-based ionic liquids in the liquid–liquid extraction of aromatics from alkanes: Experimental evaluation and computational predictions

On the volatility of aromatic hydrocarbons in ionic liquids: Vapor-liquid equilibrium measurements and theoretical analysis

“…To date, the use of ionic liquids (ILs) as solvents in the liquid-liquid extraction of aromatic hydrocarbons is one of the most studied applications in the field of the separation processes, as evidenced by the large number of references that can be found in the literature. Most of the works are based on the experimental determination of liquid-liquid equilibrium (LLE) data for {aliphatic + aromatic + IL} ternary systems, after which the ability of the ILs to extract aromatic hydrocarbons is evaluated through the selectivity and solute distribution ratio values [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20]. In most cases, experimental LLE data are also correlated using thermodynamic models, mainly the NTRL equation.…”

“…Usually, the aromatic compounds studied are benzene, toluene, ethylbenzene and xylene isomers [3,5,6,11,[15][16][17][18] while the aliphatic hydrocarbons include linear alkanes (such as hexane, heptane, and octane), and cycloalkanes (such us cyclohexane and cyclooctane) [11,18]. Regarding hydrocarbon mixtures, the most common is that composed of heptane and toluene, which has been widely considered as model to study this kind of systems [1,2,4,7,9,[12][13][14]19,20]. Concerning the ILs applied as extraction solvents, those based on the imidazolium and pyridinium cationic families have been broadly explored, mainly in combination with bis(trifluormethylsulfonyl)imide (NTf2-) [5.6,8,9,11,15] [1,2,20], sulfonate [19], nitrate [10], or cyano [3,7,13] have been recently proposed.…”

Molecular and Thermodynamic Properties of Zwitterions versus Ionic Liquids: A Comprehensive Computational Analysis to Develop Advanced Separation Processes

“…Taking into account that the solvent performance increases with extraction capacity and selectivity (higher β ∞ and S ∞ values), sulfolane is a preferred extracting agent to IL solvents and these to ZIs. Of course, several ILs and mixtures of ILs ‐using different anions and cations than in this work‐ have been reported with enhanced properties than sulfolane to separate aliphatic‐aromatic mixtures …”

“…For this purpose, COSMO‐RS was applied to describe the liquid‐liquid equilibria of ternary mixtures composed by n ‐heptane, ZI/IL and different solutes, including toluene (Figure ), thiophene (Figure ), pyridine (Figure ), and ethanol (Figure ) at 298 K. Previous studies with these compounds support the ability of COSMO‐RS to describe their LLE with ILs . In addition, thermodynamic parameters commonly used to select an adequate extracting solvent were calculated by COSMO‐RS: i) partial miscibility of ZI/IL in aliphatic phase, partition coefficient ( β ) of the solute between extract and raffinate phases and high selectivity ( S ) for the solute respect to the aliphatic compounds.…”

An Overview on the Toxicological Properties of Ionic Liquids toward Microorganisms

“…These models include predictive quantitative structure–activity relationship (QSAR) models, molecular docking, structure–activity relationship (SAR) systems, read‐across models, physiology‐based pharmacokinetic models, and quantitative toxicity–toxicity relationship (QTTR) models . In addition to toxicity predictions, these models have been successful in forecasting various physicochemical properties of ILs, such as melting points, surface tensions, infinite dilution activity coefficients, viscosities, conductivities, solubilities, glass transition temperatures, and decomposition temperatures …”