Ionic liquids screened by COSMO-RS for phase equilibrium separation of 2-methylfuran and methanol: Thermodynamic and mechanistic analysis

Wang Yue; Li Wenxiu; Wang Pengfei; Liu Jiayi; Zhang Tao

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Ionic liquids screened by COSMO-RS for phase equilibrium separation of 2-methylfuran and methanol: Thermodynamic and mechanistic analysis

Updated：2026-03-13

- Ionic liquids screened by COSMO-RS for phase equilibrium separation of 2-methylfuran and methanol: Thermodynamic and mechanistic analysis
- Chinese Journal of Chemical Engineering Vol. 89, Issue 1, Pages: 59-69(2026)
- Affiliations：
  
  Liaoning Provincial Key Laboratory of Chemical Separation Technology, Shenyang University of Chemical Technology, Shenyang 110142, China
  College of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110142, China
- Author bio：
  
  Corresponding authors. E-mail addresses: wenxli@126.com(W. Li)
  taozhang151@126.com(T. Zhang).
- Funds：
- DOI：
  CLC：
- Received：02 July 2025，
  
  Revised：2025-09-02，
  
  Accepted：02 September 2025，
  
  Online First：12 September 2025，
  
  Published：2026-01
- Accepted：
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Wang Yue, Li Wenxiu, Wang Pengfei, et al. Ionic liquids screened by COSMO-RS for phase equilibrium separation of 2-methylfuran and methanol: Thermodynamic and mechanistic analysis[J]. Chinese Journal of Chemical Engineering, 2026, 89(1): 59-69.
DOI：

Wang Yue, Li Wenxiu, Wang Pengfei, et al. Ionic liquids screened by COSMO-RS for phase equilibrium separation of 2-methylfuran and methanol: Thermodynamic and mechanistic analysis[J]. Chinese Journal of Chemical Engineering, 2026, 89(1): 59-69. DOI：

摘要

Abstract

Separation of 2-methylfuran (2-MF) and methan

ol (MeOH) azeotropes is a key challenge in biofuel production because of the efficiency and sustainability issues of conventional methods. In this study

ionic liquids (ILs) were introduced as green solvents for separation of 2-MF/MeOH through liquid—liquid equilibrium (LLE) experiment. Three ILs

namely 1-ethyl-3-methylimidazole dihydrogen phosphate ([EMIM

]

)

1-propyl-3-methylimidazole dihydrogen phosphate ([PMIM

]

) and 1-butyl-3-methylimidazole dihydrogen phosphate ([BMIM

]

)

were screened out from 425 candidates using the conductor-like screening model for real solvents (COSMO-RS). Then

the ternary LLE data of 2-MF (1) + MeOH(2) + ILs(3) were determined at 30

◦

C and 101.32 kPa. Results confirmed [EMIM

]

as the best performer

achieving a selectivity of 343.86 and a distribution coefficient of 36.66 for MeOH―significantly higher than [PMIM

]

and [BMIM

]

. The accuracy of the LLE data was verified by Othmer—Tobias and Hand equations (

＞0.90). The non-random two liquid model was used to correlate the experimental data (RMSD＜2%). Besides

the combination of electrostatic surfaces potential

independent gradient model based on Hirshfeld partition

mean square displacement and radial distribution functions revealed strong electrostatic interactions between [H

]

—

and MeOH. Interaction energy analysis further emphasizes the mechanism of MeOH separation from a mixture of 2-MF and MeOH by ILs. This work provides a multiscale strategy for the separation of 2-MF and MeOH azeotropes

highlighting the potential of ILs to improve biofuel purification while reducing energy and environmental costs.

关键词

Keywords

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