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Enhancing aromatics extraction by double salt ionic liquids: rational screening-validation and mechanistic insights
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  • Kunchi Xie,
  • Jiahui Chen,
  • Ruizhuan Wang,
  • Jie Cheng,
  • Hongye Cheng,
  • Zhiwen Qi,
  • Kake Zhu,
  • Zhen Song
Kunchi Xie
East China University of Science and Technology
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Jiahui Chen
East China University of Science and Technology
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Ruizhuan Wang
East China University of Science and Technology
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Jie Cheng
East China University of Science and Technology
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Hongye Cheng
East China University of Science and Technology
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Zhiwen Qi
East China University of Science and Technology
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Zhen Song
East China University of Science and Technology

Corresponding Author:songz@ecust.edu.cn

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Abstract

Despite offering remarkable advantages as solvents, double salt ionic liquids (DSILs) have been scarcely studied for extractive dearomatization from hydrocarbons as well as many other applications, thus urging a theoretical guidance method. In this work, a systematic framework combining the rational screening-validation and mechanistic analysis is proposed for tailoring DSILs for the o-xylene/n-octane separation. From an initial pool of commercially available ionic liquids (ILs), key thermodynamic properties of paired DSILs are predicted by COSMO-RS while their important physical properties are estimated from those of corresponding parent ILs (retrieved from experimental database or predicted by a deep learning model). Promising DSILs are tested by liquid-liquid equilibrium experiments, wherein the ion ratio-effect is also evaluated. The mechanism underlying the tunability of DSIL thermodynamic properties is disclosed by means of quantum chemistry calculation and molecular dynamics simulation. This work can be a valuable reference for guiding the design of DSILs for diverse applications.
13 Jul 2023Submitted to AIChE Journal
15 Jul 2023Review(s) Completed, Editorial Evaluation Pending
15 Jul 2023Submission Checks Completed
15 Jul 2023Assigned to Editor
24 Jul 2023Reviewer(s) Assigned
14 Sep 2023Editorial Decision: Revise Minor
23 Sep 20231st Revision Received
25 Sep 2023Submission Checks Completed
25 Sep 2023Assigned to Editor
25 Sep 2023Review(s) Completed, Editorial Evaluation Pending
23 Oct 2023Editorial Decision: Accept