Prediction, Application, and Mechanism Exploration of Liquid–Liquid Equilibrium Data in the Extraction of Aromatics Using Sulfolane

Liquid–liquid equilibrium (LLE) data are critical for the design and optimization of processes extracting aromatics. Partial LLE non-aromatic–aromatic–sulfolane ternary system were acquired at 313.15 K 101.3 kPa. The extraction aromatics using sulfolane predicted COSMO-RS model. Correspondingly, experimental analyzed root mean square deviation (RMSD), distribution coefficient (D), separation factor (S). model could better predict by sulfolane. results quantum chemical calculation show that hydrogen bonds van der Waals interactions between sulfolane–benzene sulfolane–toluene responsible strong selectivity benzene toluene over alkanes. method UNIQUAC thermodynamic subjected to correlation analysis. calculated RMSD values all less than 0.0180, relative (δ) simulated value main process index column actual was 2.5%, indicating obtained binary interaction parameters can be reliably used in designing optimizing