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Highlights: [•] LLE of ammonium and phosphonium ionic liquids-aromatic-aliphatic component reported. [•] Experimental data were correlated with NRTL and UNIQUAC models. [•] Successful prediction using quantum chemical based COSMO-RS model. [•] Low cross contamination between both phases reported. [Copyright &y& Elsevier]

Highlights: [•] Low density IL was used for recovery of butanol and propanol from aqueous solution. [•] Raffinate phase contains mainly water due to less solubility of IL in water. [•] Selectivity for extraction of 1-butanol ranges from 50 to 250. [•] Tie line data correlated with NRTL and UNIQUAC model with RMSD <1%. [Copyright &y& Elsevier]

The interaction of CO 2 with different deep eutectic solvents (DES) has been studied at the molecular level using density functional theory. Choline chloride and choline bromide were selected as the hydrogen bond acceptors (HBA); urea, ethylene glycol and glycerol were selected as the hydrogen bond donors (HBD). The type and intensity of interactions in DES and that between DES and CO 2 molecules at various interaction sites as well as the quantification of short-range interactions has been studied using Bader's quantum theory of atoms in molecules (QTAIM). The distribution of electrostatic potential (ESP) charges during these interactions has been detailed using the Charges from ESP using a grid (CHELPG) scheme. The non-covalent interactions have been identified using the reduced density gradient (RDG) analysis. Strong van der Waals forces were observed to contribute in the formation of DES. The highest interaction energy of −10.65 kcal/mol was found between the DES2 that comprised of choline chloride and ethylene glycol in the molar ratio of 1:2 and the CO 2. The results of this study show that both HBA and HBD affect the interaction between CO 2 and DES. This study can contribute in designing more specific DES for CO 2 capture and utilization. [Display omitted] [ABSTRACT FROM AUTHOR]