Screening of ionic liquids as green entrainers for ethanol water separation by extractive distillation: COSMO-RS prediction and aspen plus simulation

• Published in: Chemosphere (Oxford) 2023-01, Vol.311, p.136901, Article 136901
• Main Authors: Malik, Huzaifa, Khan, Huma Warsi, Hassan Shah, Mansoor Ul, Ahmad, Muhammad Imran, Khan, Iqra, Al-Kahtani, Abdullah A., Sillanpää, Mika
• Format: Article
• Language: English
• Subjects: COSMO-RS; Extractive distillation; Green entrainers; Ionic liquids; Process simulation; Retrofit design
• ISSN: 0045-6535; 1879-1298
• DOI: 10.1016/j.chemosphere.2022.136901

Ionic liquids (ILs) have been demonstrated as promising alternatives to conventional entrainers in separation of azeotropic mixtures mostly investigating phase equilibrium and process design scenarios. However, proper selection of ILs for a specific task always remains challenging. Hence a simulation tool, i.e. conductor like screening model for real solvents (COSMO-RS) was applied to address this challenge. Furthermore, screened ILs were simulated as entrainers for ethanol water separation by extractive distillation. The current study also aims to demonstrate a systematic approach to retrofit existing processes, by employing ILs as green entrainers. Screening of twenty-five (25) ILs was carried out using COSMO-RS to select suitable ILs as green entrainers based on activity coefficient, capacity and selectivity. Results illustrated that tetramethylammonium chloride ([TMAm][Cl]) due to its strong hydrogen bonding ability was found to be the best ILs entrainer. Moreover, in order to reduce the operating costs without compromising desired product purity (ethanol purity ≥99.5% in top product), the selected ILs (8 kg/h) in a mixture with ethylene glycol (72 kg/h) were simulated using Aspen plus v.11. The simulation results revealed that by combining tetramethylammonium chloride (2 kg/h) with ethylene glycol (78 kg/h) reduced 7.26 tons of CO2 emissions/year through heat integration by saving 1.49*108 kJ/year energy besides minimizing operating costs. In conclusion, the systematic selection of ILs as green entrainers in combination with ethylene glycol and then the appropriate simulation of the whole system will ultimately reduce the cost of the separation process and reduce the emission of greenhouse gases as well utilization of toxic conventional entrainers. [Display omitted] •Successfully screened ILs as entrainers for ethanol water separation using COSMO-RS.•Simulated IL-tetramethylammonium chloride as entrainer by employing Aspen plus.•Heat integration using Hint software and Aspen plus saving 1.49*108 kJ/year energy.•Process improvement reduced 7.26 tons of CO2 emissions per year.