Enhancement of ternary extractive distillation via the ionic liquid and deep eutectic solvent from multi‐scale insights

Abstract To achieve the goals of energy conservation and carbon reduction in chemical production, this study aims to find a novel green entrainer to replace traditional organic entrainers. First, ionic liquids (ILs) and deep eutectic solvents (DESs) that balance environmental performance and separation efficiency were designed and screened using ECOSAR toxicity assessment and the COSMO‐RS model. Additionally, the separation mechanism of the selected entrainers toward the azeotropic systems was investigated through molecular thermodynamics. Finally, the separation performance of single entrainers and mixed entrainers was verified through process simulation. Economic benefits and environmental performance were used as evaluation metrics and the results showed that the optimized process scheme using the mixed entrainer ([DCE‐O][MMMIM] + TMAH:NHS (2:1)) achieved a 20.97% cost saving and a 29.91% reduction in carbon emissions compared to the dimethyl sulfoxide (DMSO) system. Its performance was also superior to that of single ILs or DESs.