Process Simulation and Optimization on Ionic Liquids.

Ionic liquids (ILs) are promising alternative compounds that enable the development of technologies based on their unique properties as solvents or catalysts. These technologies require integrated product and process designs to select ILs with optimal process performances at an industrial scale to promote cost-effective and sustainable technologies. The digital era and multiscale research methodologies have changed the paradigm from experiment-oriented to hybrid experimental-computational developments guided by process engineering. This Review summarizes the relevant contributions (>300 research papers) of process simulations to advance IL-based technology developments by guiding experimental research efforts and enhancing industrial transferability. Robust simulation methodologies, mostly based on predictive COSMO-SAC/RS and UNIFAC models in Aspen Plus software, were applied to analyze key IL applications: physical and chemical CO2 capture, CO2 conversion, gas separation, liquid-liquid extraction, extractive distillation, refrigeration cycles, and biorefinery. The contributions concern the IL selection criteria, operational unit design, equipment sizing, technoeconomic and environmental analyses, and process optimization to promote the competitiveness of the proposed IL-based technologies. Process simulation revealed that multiscale research strategies enable advancement in the technological development of IL applications by focusing research efforts to overcome the limitations and exploit the excellent properties of ILs.

Process Evaluation of Fluorinated Ionic Liquids as F-Gas Absorbents.

The environmental impact of fluorinated gases (F-gases) necessitates the development of green technologies to mitigate them. Fluorinated ionic liquids (FIL/ILs) emerged as an alternative absorbent due to their unique and exceptional properties. In this work, a COSMO-based/Aspen Plus methodology was used to evaluate the performance of FIL/ILs as absorbents in the process scale of two F-gases: 1,1,1,2-tetrafluoroethane (R-134a) and difluoromethane (R-32). Results of the absorption column in equilibrium mode revealed that the behavior of FIL/ILs is similar under the same conditions, reaching higher efficiencies in the case of absorbing R-134a at a high F-gas partial pressure. Rate-based calculations in packing column demonstrated a kinetic control with highly viscous FIL/ILs, revealing higher performance differences between FIL/IL absorbents. The regeneration stage was also evaluated in near-industrial conditions. Operating conditions of the absorption column were optimized with a column of height 10 m and diameter ranging from 1.1 to 1.2 m at 10 bar total pressure, reaching 90% F gas recovery with an L/G range of 6-10. Finally, preliminary economic analysis revealed operating costs to recover 90% of F-gas of 70 $/ton (R-134a) and 130 $/ton (R-32) with the FIL/IL that revealed the best behavior, 1-ethyl-3-methylimidazolium triflate.