Zong Yang Kong

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.

This study evaluates ionic liquids (ILs), deep eutectic solvents (DESs), and their hybrid systems using an integrated framework combining molecular screening, quantum analysis, and process simulation for post‐combustion CO ₂ capture. A total of 300 DESs and 1122 ILs were screened using COSMO‐RS based on infinite dilution selectivity, followed by toxicity assessment via quantitative structure‐activity relationship. 1,3‐Dimethylimidazolium and Betaine:Malic acid (3:1) were identified as promising candidates with high CO ₂ affinity and low toxicity. Quantum chemical analysis indicates that solvent‐CO ₂ interactions are dominated by van der Waals forces, with interaction strength following IL > IL+DES > DES. Aspen Plus simulations show that IL and hybrid IL+DES systems outperform benchmark DES and conventional Monoethanolamine (MEA), achieving higher CO ₂ recovery and purity while reducing solvent circulation and energy demand. Notably, thermal energy consumption decreases by up to 29% compared with MEA with negligible solvent loss, highlighting the potential of IL‐DES hybrid solvents for energy‐efficient CO ₂ capture.

Recent studies have shown that hybrid ionic liquid (IL)‐deep eutectic solvent (DES) systems exhibit synergistic physicochemical properties in various applications. Such promising findings had motivated us to conceptually explore the feasibility of hybrid IL + DES entrainers for extractive distillation by integrating COSMO‐RS screening, process simulation, and multi‐objective optimization. The optimum system, 1,1‐dimethylpyrrolidinium isopropoxide ([DMPyrr][iPrO]) and methyl tributyl ammonium acetate: tartaric acid (1: 1) (i.e., MTBAA: TA (1: 1)), achieves reductions of 29.81% in total cost and 28.26% in carbon emissions compared to conventional ethylene glycol entrainer. Quantum chemical analysis reveals that the hybrid solvent strengthens intermolecular interactions with target components, outperforming single IL entrainers. These findings demonstrate that IL‐DES synergy can be effectively leveraged to enhance separation performance while reducing environmental impact.