Extraction of o-, m- and p-cresol from aqueous solution with methyl isopropyl ketone: Equilibrium, correlations, and COSMO-RS predictions. (December 2017)

• Record Type: Journal Article
• Authors: Chen, Yun; Zhou, Shaoming; Chen, Huang; Wang, Youchang; Li, Libo
• Is Part Of: Journal of chemical thermodynamics. Volume 115(2017)
• Page Start: 180
• Page End: 190
• Publication Date: 2017-12
• Subjects: Liquid-liquid equilibrium -- MIPK -- Cresol -- Thermodynamic models -- COSMO-RS -- MD simulation; Thermodynamics -- Periodicals; Thermochemistry -- Periodicals; Thermodynamique -- Périodiques; Thermochimie -- Périodiques; Thermochemistry; Thermodynamics; Periodicals; 541.369
• DOI: 10.1016/j.jct.2017.07.033
• Languages: English
• ISSNs: 0021-9614

Abstract

Highlights: Promising solvent for extracting cresols in the industry. Excellent agreement between phase diagrams predicted from the COSMO-RS model and experimental results. Adjust the hydrogen bonding parameter of COSMO-RS according to the result from molecular dynamic simulation. Abstract: In this work, methyl isopropyl ketone (MIPK) was studied to extract o -, m -, p -cresol from water at 333.2 and 343.2 K. The liquid–liquid equilibrium (LLE) data for the ternary systems, MIPK + o -, m -, p -cresol + water, were determined at 101.3 kPa. The extraction performance of MIPK for cresols was evaluated by the distribution coefficient and selectivity. High distribution coefficients and selectivity values indicate MIPK is a promising extractant to separate cresols from wastewater. The experimental LLE data were accurately correlated by using the NRTL and UNIQUAC activity coefficient models, with root mean square deviation (RMSD) values below 1%. The conductor-like screening model for real solvent (COSMO-RS) model was used to predict the phase diagrams of the studied systems, and the RMSD from the experimental data are ∼5% ( o -cresol), ∼3% ( m -cresol), ∼2.5% ( p -cresol) respectively. Furthermore, molecular dynamics (MD) simulations were employed to study the effect of temperature on the hydrogen bonds in the studied systems. The results were used to adjust the hydrogen-bonding parameter of the COSMO-RS model, yielding phase diagram closer to the experiments.