Green and low-viscosity deep eutectic solvents for the extraction of quinoline from wash oil: Experimental investigation and molecular dynamics simulation

doi:10.1016/j.cjche.2025.05.004

中国化学工程学报 ›› 2025, Vol. 87 ›› Issue (11): 66-79.DOI: 10.1016/j.cjche.2025.05.004

Green and low-viscosity deep eutectic solvents for the extraction of quinoline from wash oil: Experimental investigation and molecular dynamics simulation

Fan Yang, Mengsha Han, Xudong Zhang, Gang Liu, Yugao Wang, Jun Shen

College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China

收稿日期:2025-02-25 修回日期:2025-05-14 接受日期:2025-05-15 出版日期:2025-11-28 发布日期:2025-05-22
通讯作者: Jun Shen,E-mail:shenjun@tyut.edu.cn
基金资助:
This work was financially supported by the Natural Science Foundation of Shanxi Province (20210302123167) and National Key Research and Development Program (2022YFC3902505).

Green and low-viscosity deep eutectic solvents for the extraction of quinoline from wash oil: Experimental investigation and molecular dynamics simulation

Fan Yang, Mengsha Han, Xudong Zhang, Gang Liu, Yugao Wang, Jun Shen

College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Received:2025-02-25 Revised:2025-05-14 Accepted:2025-05-15 Online:2025-11-28 Published:2025-05-22
Contact: Jun Shen,E-mail:shenjun@tyut.edu.cn
Supported by:
This work was financially supported by the Natural Science Foundation of Shanxi Province (20210302123167) and National Key Research and Development Program (2022YFC3902505).

摘要/Abstract

摘要： This study explores green and low-viscosity deep eutectic solvents (DESs) for the efficient extraction of quinoline (QUI) from wash oil. The hydrogen bond donors and acceptors constituting DESs were initially screened based on thermodynamic properties predicted by the conductor-like screening model for real solvents (COSMO-RS), followed by further selection considering the viscosity and cost of the formed DESs. Phase equilibrium experiments showed that the DES composed of triethylmethylammonium chloride and formic acid exhibited the best extraction performance among the selected candidates. Key extraction parameters were optimized experimentally, achieving a maximum QUI extraction efficiency of 97.18% under mild conditions. Molecular dynamics simulations revealed that the interactions between quaternary ammonium cations and QUI play a crucial role in the extraction mechanism. This study provides insights into the use of DESs for QUI extraction and demonstrates their potential for application to other coal tar derivatives.

关键词: Deep eutectic solvents, Wash oil, COSMO-RS model, Quinoline, Extraction, Molecular dynamics simulation

Abstract: This study explores green and low-viscosity deep eutectic solvents (DESs) for the efficient extraction of quinoline (QUI) from wash oil. The hydrogen bond donors and acceptors constituting DESs were initially screened based on thermodynamic properties predicted by the conductor-like screening model for real solvents (COSMO-RS), followed by further selection considering the viscosity and cost of the formed DESs. Phase equilibrium experiments showed that the DES composed of triethylmethylammonium chloride and formic acid exhibited the best extraction performance among the selected candidates. Key extraction parameters were optimized experimentally, achieving a maximum QUI extraction efficiency of 97.18% under mild conditions. Molecular dynamics simulations revealed that the interactions between quaternary ammonium cations and QUI play a crucial role in the extraction mechanism. This study provides insights into the use of DESs for QUI extraction and demonstrates their potential for application to other coal tar derivatives.

Key words: Deep eutectic solvents, Wash oil, COSMO-RS model, Quinoline, Extraction, Molecular dynamics simulation

Fan Yang, Mengsha Han, Xudong Zhang, Gang Liu, Yugao Wang, Jun Shen. Green and low-viscosity deep eutectic solvents for the extraction of quinoline from wash oil: Experimental investigation and molecular dynamics simulation[J]. 中国化学工程学报, 2025, 87(11): 66-79.

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Green and low-viscosity deep eutectic solvents for the extraction of quinoline from wash oil: Experimental investigation and molecular dynamics simulation

Green and low-viscosity deep eutectic solvents for the extraction of quinoline from wash oil: Experimental investigation and molecular dynamics simulation

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