Energy‐Efficient Styrene Production by Incorporating Ionic Liquid‐Based Separation Technology

Abstract The separation of ethylbenzene/styrene represents a pivotal step in the styrene production process, which is associated with significant energy consumption, substantial costs, and considerable environmental impact. In this study, ionic liquids (ILs) were incorporated into the separation process, thereby enabling energy‐efficient styrene production through the use of extractive distillation. By solving a formulated mixed‐integer nonlinear programming (MINLP) problem based on computer‐aided ionic liquid design (CAILD), 1‐methylpyridinium trifluoromethanesulfonate ([mPy][CF 3 SO 3 ]) and 1‐ethylpyridinium tetrafluoroborate ([C 2 Py][BF 4 ]) were identified as optimal IL candidates for this application. Comprehensive process simulations and optimizations were conducted, focusing on energy consumption, environmental impact, and economic performance. In comparison to the conventional process, the [mPy][CF 3 SO 3 ]‐based and [C 2 Py][BF 4 ]‐based processes achieved reductions in energy consumption by 44.2 % and 59.0 %, respectively. Furthermore, there was a notable reduction in carbon emissions, amounting to 28.9 % and 25.4 %. However, processes utilizing [mPy][CF 3 SO 3 ] showed an increase in total annual cost (TAC) by 11.8 %. Meanwhile, processes based on [C 2 Py][BF 4 ] demonstrated a diminution in TAC by 3.7 %. Nonetheless, Monte Carlo simulations indicate that IL‐based processes exhibit slightly better resilience to economic uncertainties compared to conventional processes. Overall, the significant energy and environmental benefits of IL‐based processes highlight their potential in styrene production, especially with the implementation of active policies related to energy use and carbon emissions (e.g., carbon taxes).