Mechanism of azeotrope elimination in the ethyl propionate–ethanol system using ionic liquid HMIMOAc as an entrainer: Experimental and theoretical insights

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-05-05 DOI:10.1039/d5cp01219h

Shuyan Liu, Xiuyu Du, Kuan Ji, Lili Lv, Yu Zhou

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引用次数: 0

Abstract

Ionic liquids (ILs) are highly effective entrainers for extractive distillation of azeotropes, owing to their unique physicochemical properties. However, the intrinsic molecular mechanisms underlying the role of ILs in azeotropic separation process remain insufficiently understood. To investigate the intrinsic causes of the azeotropy elimination by ILs, the study focused on the v(O−D) region of the ethanol employing both experimental and theoretical methods to investigate the microstructural properties of the ethyl propionate (EP)−ethanol azeotrope before and after separation by the 1-hexyl-3-methylimidazole acetate (HMIMOAc). The key findings are as follows: (1) The interaction between HMIMOAc and ethanol issignificantly stronger than that between EP and ethanol. (2) The interaction between [OAc]− in HMIMOAc and ethanol plays a critical role in eliminating the azeotropy. (3) Ethanol self-aggregates, EP−ethanol interaction complexes, and HMIMOAc−ethanol interaction complexes, were identified andcharacterized using excess spectroscopy and quantum chemical calculations.

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离子液体HMIMOAc作为夹带剂消除丙酸乙酯-乙醇体系中共沸物的机理：实验和理论见解

离子液体由于其独特的物理化学性质，是萃取精馏共沸物的高效夹带剂。然而，其在共沸分离过程中的内在分子机制尚不清楚。为了探究ILs消除共沸性的内在原因，本文采用实验和理论相结合的方法，研究了丙酸乙酯(EP) -乙醇共沸物被1-己基-3-甲基咪唑醋酸酯（HMIMOAc）分离前后的微观结构性质。主要发现如下：(1)HMIMOAc与乙醇的相互作用显著强于EP与乙醇的相互作用。(2) HMIMOAc中[OAc]−与乙醇的相互作用在消除共沸反应中起关键作用。(3)乙醇自聚集体、EP -乙醇相互作用配合物和HMIMOAc -乙醇相互作用配合物通过过量光谱和量子化学计算进行了鉴定和表征。

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

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.