Ionic Liquids for Separation of n-Heptane and Acetone: Liquid–Liquid Equilibrium Experiment and Mechanistic Analysis

IF 2.1 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY
Yue Wang, Wenxiu Li*, Saisai Wang, Pengfei Wang and Tao Zhang*, 
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引用次数: 0

Abstract

Ionic liquids (ILs) exhibited enhanced extraction performance compared with traditional organic solvents in azeotropic separation processes. In this paper, three kinds of ILs: 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]), 1-butyl-3-methylimidazolium diethylphosphate ([BMIM][DEP]), and 1-hexyl-3-methylimidazolium hexafluorophosphate ([HMIM][PF6]) were considered as extractants for separate n-heptane and acetone. The effect of temperature (298.15, 303.15, and 308.15 K) on the selectivity and distribution coefficients was then investigated. Liquid–liquid equilibrium (LLE) experiments demonstrated that three ILs proved the separation efficiency for acetone. The experimental data were then regressed and validated using the Othmer–Tobias equation and the Hand equation. In addition, the NRTL (nonrandom two liquids) model was used to correlate the LLE experimental data, and the NRTL parameters are verified through the “GMcal_TieLinesLL” tool. Finally, molecular interaction mechanisms were further elucidated through surface electrostatic potential mapping (ESP) and an independent gradient model based on Hirshfeld partition analysis (IGMH) analysis. This research establishes a theoretical framework for industrial-scale separation of ketone/alkane mixtures while providing valuable insights into structure–property relationships of ILs in separation processes.

Abstract Image

离子液体分离正庚烷和丙酮:液-液平衡实验及机理分析
与传统有机溶剂相比,离子液体在共沸分离过程中表现出更强的萃取性能。本文以1-丁基-3-甲基咪唑四氟硼酸盐([BMIM][BF4])、1-丁基-3-甲基咪唑二乙基磷酸([BMIM][DEP])和1-己基-3-甲基咪唑六氟磷酸([HMIM][PF6])三种il作为分离正庚烷和丙酮的萃取剂。研究了298.15、303.15和308.15 K温度对选择性和分配系数的影响。液液平衡(LLE)实验表明,三种il对丙酮的分离效果良好。然后利用other - tobias方程和Hand方程对实验数据进行回归和验证。此外,采用NRTL (non - random two - liquid)模型对LLE实验数据进行关联,并通过“GMcal_TieLinesLL”工具对NRTL参数进行验证。最后,通过表面静电势映射(ESP)和基于Hirshfeld划分分析(IGMH)的独立梯度模型进一步阐明分子相互作用机理。本研究为工业规模分离酮/烷烃混合物建立了理论框架,同时为分离过程中il的结构-性质关系提供了有价值的见解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Chemical & Engineering Data
Journal of Chemical & Engineering Data 工程技术-工程:化工
CiteScore
5.20
自引率
19.20%
发文量
324
审稿时长
2.2 months
期刊介绍: The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.
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