Measurement and Correlation of Liquid–Liquid Equilibrium Data for Cyclohexanone–Water–Phenol Ternary System

To explore the separation of formaldehyde from its aqueous solution, the liquid–liquid equilibrium data for the systems (water + formaldehyde + methyl isobutyl ketone/cyclohexanone) were measured at 303.15, 313.15, and 323.15 K in 101.3 kPa. The separation effect was judged by the separation factor and the partition coefficient. The S values of methyl isobutyl ketone and cyclohexanone are greater than unity, and the S and D values of cyclohexanone are greater than methyl isobutyl ketone, indicating that cyclohexanone is a suitable extractant compared with methyl isobutyl ketone. The reliability of the measured data is evaluated by Hand and Othmer–Tobias equations, and the R 2 values of the two equations are close to unity. The universal quasi-chemical theory and nonrandom two-liquid theory models were applied to fit the tie-line data of the investigated mixtures with a root mean square deviation lower than 0.01. Moreover, the binary interaction parameters were validated using a topology of Gibbs energy of mixing surface analysis.

Section: Results and Discussionsupporting

confidence: 77%

Section: Results and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Measurement and Thermodynamic Modeling of Liquid–Liquid Equilibrium Data for Ternary Systems (Water + Formaldehyde + Methyl Isobutyl Ketone/Cyclohexanone) at Different Temperatures

Fan

et al. 2022

“…The fitting process was performed using Aspen Plus software (version 11) and the Britt–Luecke algorithm. Moreover, the binary interaction parameters of these two models were calculated by minimizing the objective function F . − When the objective function F is the smallest, it means that the binary interaction parameters derived from the model regression are the most accurate.…”

Section: Resultsmentioning

confidence: 99%

Measurement and Correlation of the Liquid–Liquid Equilibrium for the Quaternary System N-Butanol + N-Pentanol + N-Hexanol + Water at 313.15, 323.15, and 333.15 K

Zhang

et al. 2022

For some strongly non-ideal solution systems, there are often errors in predicting the phase equilibrium relationship of a multi-component system using the interaction parameters obtained by the regression of the phase equilibrium data of the binary system. The interaction parameters between the components obtained by directly determining the phase equilibrium of the multivariate system will bring the calculated values closer to the experimental values. Liquid–liquid equilibrium (LLE) data were determined for the system of n-butanol + n-pentanol + n-hexanol + water at 313.15, 323.15, and 333.15K under atmospheric pressure. LLE compositions were determined by gas chromatography. LLE data were correlated by the UNIQUAC model and the non-random two-liquid (NRTL) model. Both models were appropriate for describing the LLE of this quaternary equilibrium system. They provided accurate thermodynamic parameters for the phase equilibrium of C4–6 mixed alcohols in Fischer–Tropsch synthesis water.

“…7−9 To save cost, it is necessary to recover dimethyl carbonate and npropanol, which can form an azeotrope. Separating azeotropes require some special distillation methods, such as azeotrope distillation, 10 pressure swing distillation, 11 liquid−liquid extraction, 12,13 extractive distillation, 14,15 and membrane separation. 16,17 Liquid−liquid extraction can be carried out under atmospheric temperature and pressure and has the advantages of low energy consumption, high separation efficiency, large processing capacity, and high recovery rate.…”

Section: Introductionmentioning

confidence: 99%

Liquid–Liquid Equilibrium Experiment and Mechanism Study on the System of Dimethyl Carbonate + n-Propanol + Ionic Liquids

Sun

Xing

et al. 2022

While synthesizing dipropyl carbonate, a mixture of dipropyl carbonate, dimethyl carbonate (DMC), and n-propanol (NPA) will be produced. DMC and NPA cannot be separated by ordinary distillation because the system has an azeotropic point; liquid−liquid extraction is a high-efficiency and energy-saving method for separating azeotropes. The liquid−liquid equilibrium (LLE) data are the basis of designing the extraction process. Ionic liquids (ILs) are green and efficient extractants with many advantages. In this study, we selected 1-ethyl-3-methyl-imidazolium dihydrogen phosphate (), and 1-butyl-3-methylimidazolium hydrogen sulfate ([Bmim][HSO 4 ]) as the extractants. First, the LLE data were determined at 101.32 kPa and 298.15 K and verified by the Bachman formula and Hand formula; the R 2 value was all greater than 0.9782. Then, the experimental data of each system were regressed by the NRTL model, the accuracy of NRTL interaction parameters was verified through the G M / RT surface analysis, the root mean square deviation (RMSD) was calculated, and the values were all less than 0.011, which showed that the NRTL model could be used for the prediction of this system. Finally, the extraction mechanism was explored. The electrostatic potential (ESP) on the molecular surface was visually analyzed by ESP analysis; the mutual penetration distances were calculated. Combining the experiment and quantum chemical calculation can help us understand the extraction process more deeply.