Separation of n-heptane and tert-butanol by ionic liquids based on COSMO-SAC model

Zhengrun Chen; Hongru Zhang; Huiyuan Li; Ying Xu; Yuanyuan Shen; Zhaoyou Zhu; Jun Gao; Yixin Ma; Yinglong Wang

Green Energy & Environment (Jun 2021)

Separation of n-heptane and tert-butanol by ionic liquids based on COSMO-SAC model

Zhengrun Chen,
Hongru Zhang,
Huiyuan Li,
Ying Xu,
Yuanyuan Shen,
Zhaoyou Zhu,
Jun Gao,
Yixin Ma,
Yinglong Wang

Affiliations

Zhengrun Chen: College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China
Hongru Zhang: College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China
Huiyuan Li: College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China
Ying Xu: College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China
Yuanyuan Shen: College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China
Zhaoyou Zhu: College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China
Jun Gao: College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao, 266590, China
Yixin Ma: College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao, 266590, China; Shandong Key Laboratory of Biochemical Analysis; College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China
Yinglong Wang: College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China; Corresponding author.

Journal volume & issue: Vol. 6, no. 3
pp. 380 – 391

Abstract

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In the process of liquid–liquid extraction, it is necessary to look for green solvents as extractants. Ionic liquids have been studied as extractants due to their green recyclability in recent years. The infinite dilution activity coefficients of 100 ionic liquids with a combination of 10 cations and 10 anions were calculated by COSMO-SAC model, and the σ-profiles were plotted. The distribution coefficient and separation coefficient of n-heptane + tert-butanol + ILs were determined. [OMIM][OTF], [HMIM][OTF] and [BMIM][OTF] were selected as solvents for this study. The interaction energy, bond length and charge density of ionic liquids with tert-butanol were calculated by quantum chemistry calculation method. According to these results, the rationality of selected ionic liquids as extractants could be analyzed from the molecular level. At 298.15 K and 101.325 kPa, the liquid–liquid equilibrium data of the ternary system {n-heptane + tert-butanol + [OMIM][OTF], n-heptane + tert-butanol + [BMIM][OTF], n-heptane + tert-butanol + [HMIM][OTF]}) were measured. The distribution coefficient and separation coefficient for judging the extraction effect were obtained. The NRTL model was used to correlate liquid–liquid equilibrium experimental data, and correlation result proved that the correlated and experimental data had a good correlation. The research on ionic liquids is of great significance to the development of green and sustainable chemical industry.

Published in Green Energy & Environment

ISSN: 2468-0257 (Online)
Publisher: KeAi Communications Co., Ltd.
Country of publisher: China
LCC subjects: Technology: Mechanical engineering and machinery: Renewable energy sources; Science: Biology (General): Ecology
Website: https://www.keaipublishing.com/en/journals/green-energy-and-environment/

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