# Process Simulation and Optimization on Ionic Liquids

## TL;DR

This review discusses how process simulations help optimize ionic liquid technologies for industrial applications like CO2 capture and gas separation.

## Contribution

The paper compiles over 300 studies showing how simulations guide the development and industrial use of ionic liquids.

## Key findings

- Simulation methods like COSMO-SAC/RS and UNIFAC in Aspen Plus improve IL-based process design.
- Process simulations help identify optimal ILs for CO2 capture, gas separation, and biorefinery applications.
- Technoeconomic and environmental analyses via simulation enhance the competitiveness of IL technologies.

## Abstract

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.