Quaternary (liquid+liquid) equilibria for systems of imidazolium based ionic liquid+thiophene+pyridine+cyclohexane at 298.15K: Experiments and quantum chemical predictions

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

“…A comparison of selectivity and distribution with the mole fraction of hydrocarbon in hydrocarbon rich phase is given in 51 and toluene(aromatic). From Table 6, it is clear that the selectivities are the highest for pentane followed by toluene, cyclohexane, and isooctane.…”

Solubility prediction of bio-oil derived chemicals in aqueous media by Localized Molecular Orbital-Energy Decomposition Analysis (LMO-EDA) and COSMO-RS predictions

“…Physically it predicts the polarity (i.e hydrogen bond donor or acceptors) of the components in a mixture or within itself [44]. [39][40][41][42][43][44][45][46][47][48]. In order to benchmark the COSMO-RS model, we validated the experimental IDAC values of acetic acid in water at several temperatures (Table 3).It can be seen that the predicted values are ±5% as compared to the reported values.…”

“…By a comprehensive parametrization of the COSMO-RS theory, where the ideally screened states of molecules is taken as a starting point for the solvation calculations, the model allows the computation of chemical potential of any neutral solute. In our previous work, COSMO-RS model has been successfully used for the extensive predictions of multicomponent LiquidLiquid Equilibria [39][40][41][42], Infinite Dilution Activity Coefficient [43][44][45][46] and Vapor Liquid Equilibria [47][48].The universal COSMO-RS parameters used in this work were: effective area (a eff =7.5 Å 2 ), the cutoff value for hydrogen bonding interaction (σ hb = 0.0084e/Å 2 )and the constant for hydrogen bonding interaction (c hb =85580 Kcal/mol/Å 4 /e 2 ).The detailed methodology and equations of COSMO-RS model are available in our previous work [39][40][41][42][43][44][45][46][47][48], hence it is not discussed here.…”

“…The SVP basis set was used in combination with the density fitting basis set DGA1. After the generation of the COSMO file, the activity coefficients of solutes, namely the stable conformers of furanone, furfural, acetic acid and glycolaldehyde were calculated in water as per our original MATLAB implementation[39][40][41][42][43][44][45][46][47][48].…”

Liquid–Liquid Equilibria for the Ternary Systems Dodecane + Toluene or Thiophene or Pyridine + 1-Ethyl-3-methylimidazolium Methyl Sulfate

“…Recent works show the efficiency of imidazolium-based ILs as an extracting solvent for aromatic, sulfur, or nitrogen compounds from aliphatic media. − In the field of liquid–liquid extraction, it is well established that the best performances are obtained using ILs with moderate chain length. Indeed, an increase of the alkyl chain on the cation increases the distribution ratios but decreases the selectivity. , Moreover, Shah et al have demonstrated that the separation of thiophene or pyridine from cyclohexane with [MMIM]-based ILs requires large quantity of the ionic liquids . In their review, Canales et al have found few ILs with higher selectivities than sulfolane for the extraction of aromatics from aliphatic.…”