Prediction of liquid−liquid equilibria of (aromatic + aliphatic + ionic liquid) systems using the Cosmo-SAC model

Experiments and COSMO-SAC Modeling of Methyl Isobutyl Ketone + Dimethylphenols + Water Mixtures

“…However, the COSMO-SAC model predicts LLE experiments requiring only initial feed point data, which saves the experiment time and difficulty. Previously, many papers reported prediction of LLE experiments using COSMO-SAC model and achieved good results. ,, On the basis of COSMO-SAC theory, the activity factor of solute i in solvent S (γ i/S ) can be calculated by where Δ G * res denotes the restoring free energy from the chemical potential of segment in the COSMO-RS model, γ i/S SG is calculated by the Staverman–Guggenheim combinatorial term.…”

How to select ionic liquids as extracting agents systematically: a special case study for extractive denitrification processes

“…Screening of ILs for extraction processes by experimental investigation is quite lengthy and uneconomical due to their availability in an enormous number, which can be overcome through the applications of thermodynamic models due to they are capable of predicting the activity coefficient, VLE and LLE data and so all. 29 Generally speaking, the most widely used models for VLE and LLE prediction in ILs include Wilson, 30 universal quasichemical (UNIQUAC), 31 non-random two-liquid (NRTL), 32 UNIFAC and modified UNIFAC models. The modified Flory–Huggins equation and a lattice model based on polymer solution models are also adopted to well-describe the phase diagrams.…”

Steady-State Simulation of the Counter Current Liquid-Liquid Ex-Traction: Trimetozine Synthesis as a Case Study

“…It can also handle variation in concentration and temperature. 16 Maurer designed a model of the liquid-liquid equilibrium for the recovery of carboxylic acids from aqueous solutions. The separation is driven by the affinity to the organic phase of the weak complex formed between a carboxylic acid and an amine.…”