Sustainable extraction of thiophene from coal tar model oil utilizing deep eutectic solvents: Insights from liquid-liquid equilibrium phase behavior and intermolecular interactions

IF 5.5 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers Pub Date : 2025-06-13 DOI:10.1016/j.jtice.2025.106229

Dongmei Xu , Zhe Zhang , Weizhuo Li , Jun Gao , Lianzheng Zhang , Yixin Ma , Yinglong Wang

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引用次数: 0

Abstract

Background

Coal tar contains numerous valuable chemical compounds, but the presence of sulfur compounds during its utilization poses significant environmental pollution concerns.

Methods

In this study, two novel deep eutectic solvents, tetrabutylammonium bromide (TBAB): monoethanolamine (MEA) (1:2 molar ratio) and tetrabutylammonium bromide (TBAB): diethanolamine (DEA) (1:2 molar ratio), were designed and synthesized for thiophene extraction. two DESs were employed as extractants to separate thiophene from coal tar model oil by liquid-liquid extraction, and dimethyl sulfoxide (DMSO) was adopted as an organic extractant for comparison. The liquid-liquid equilibrium behavior for the quaternary mixtures (n-hexane + toluene + thiophene + DESs / DMSO) were investigated at two temperatures of 298.15 K and 308.15 K.

Significant Findings

The extraction performance of the two DESs and DMSO for thiophene was evaluated using distribution coefficients (D) and selectivity (S). The results indicate that increased temperature positively impacts separation efficiency. The DES (TBAB: DEA) demonstrates superior performance for extracting thiophene compared to (TBAB: MEA). The experimental data was fitted by the NRTL model with small deviations. Additionally, Quantum calculations revealed that thiophene-DES interactions were primarily dominated by van der Waals forces and hydrogen bonding.

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利用深层共晶溶剂从煤焦油模型油中可持续提取噻吩：从液-液平衡相行为和分子间相互作用的见解

煤焦油含有许多有价值的化合物，但在其利用过程中硫化合物的存在引起了严重的环境污染问题。方法设计合成了四丁基溴化铵（TBAB）：单乙醇胺（MEA）（1:2摩尔比）和四丁基溴化铵（TBAB）：二乙醇胺（DEA）（1:2摩尔比）两种新型萃取噻吩的深共晶溶剂。采用两种DESs作为萃取剂液液萃取分离煤焦油模型油中的噻吩，并以二甲基亚砜（DMSO）作为有机萃取剂进行比较。研究了正己烷+甲苯+噻吩+ DESs / DMSO四元混合物在298.15 K和308.15 K下的液-液平衡行为。通过分布系数(D)和选择性(S)评价两种DESs和DMSO对噻吩的萃取性能。结果表明，温度的升高对分离效率有积极影响。DES （TBAB: DEA）萃取噻吩的性能优于（TBAB: MEA）。实验数据采用NRTL模型拟合，偏差较小。此外，量子计算表明噻吩- des相互作用主要由范德华力和氢键主导。

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 the Taiwan Institute of Chemical Engineers 工程技术-工程：化工

CiteScore

9.10

自引率

14.00%

发文量

362

审稿时长

35 days

期刊介绍： Journal of the Taiwan Institute of Chemical Engineers (formerly known as Journal of the Chinese Institute of Chemical Engineers) publishes original works, from fundamental principles to practical applications, in the broad field of chemical engineering with special focus on three aspects: Chemical and Biomolecular Science and Technology, Energy and Environmental Science and Technology, and Materials Science and Technology. Authors should choose for their manuscript an appropriate aspect section and a few related classifications when submitting to the journal online.