Reprint of: Simulation based ionic liquid screening for benzene–cyclohexane extractive separation

Effect of cation alkyl chain length on liquid-liquid equilibria of {ionic liquids + thiophene + heptane}: COSMO-RS prediction and experimental verification

“…Similarly . Such effect of cation alkyl chain length was also roughly found by some theoretical works on these systems [20,23,24].…”

“…In this case, i and j refer to thiophene and heptane, respectively. These two parameters are widely used to evaluate the separation ability of a solvent for a specific task [11,20,22,24].…”

Efficient removal of benzene from cyclohexane-benzene mixtures using deep eutectic solvents – COSMO-RS screening and experimental validation

“…The mathematical expressions for the interaction energies, chemical potential, and activity coefficient derived by Klamt et al can be referred to their works [27,28], and have also been summarised in our previous works [29][30][31]. COSMO-RS has been used for conducting various thermodynamic predictions and validations for critical processes such as denitrification [31,32], desulfurization [33,34] and the separation of aromatic and aliphatic mixtures [5,35,36].…”

Effect of Ionic Liquids on the Isobaric Vapor-Liquid Equilibrium Behavior of Acetone-Chloroform

“…In this study, [ In order to study the mechanism of ILs as entrainer, it is important to clarify the interactions between ILs and solvent molecules. Quantum chemical calculation is a means to study the interactions between ILs and solvent molecules [6][7][8]. In this work, after geometry optimization and frequency analysis calculations, the intermolecular energies were calculated with DFT, basis set superposition error (BSSE) correction, and zero-point energy (ZPE).…”