Abstract

There is a lack of knowledge on comprehensive studies when dealing with ionic liquids and extraction processes. In this work, the computational COSMO-based/Aspen multiscale methodology is applied to perform a comprehensive process analysis over a wide set of 100 common ILs after properly validating against all reliable data published, in the representative field of the aromatic/aliphatic separation. The analysis describes: i) the evolution from extractive properties to extractor behavior; ii) the influence of the rigor of the model -binary (n-heptane + toluene) or multicomponent (pyrolysis gasoline) and the process description, namely extractor or complete process with recycling streams; iii) the role of the IL at commercial specifications; iv) the role of the separation train. Main results highlight: i) leading role of mass-based distribution ratio to reduce energy consumption to assess a commercial recovery; ii) selecting an IL with a minimum selectivity required within the more efficient separation train to achieve specifications at the lower energy consumption. Therefore, this work presented a clear guide to properly select the IL extractive properties at process scale and commercial specifications, together with the development of an efficient separation train, as the best approach. © 2023 The Author(s)