Solute structure effect on polycyclic aromatics separation from fuel oil: Molecular mechanism and experimental insights

IF 3.5 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal Pub Date : 2024-08-19 DOI:10.1002/aic.18574

Qinghua Liu, Ruisong Zhu, Fei Zhao, Minghao Song, Chengmin Gui, Shengchao Yang, Zhigang Lei, Guoxuan Li

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引用次数: 0

Abstract

Ionic liquids (ILs) are promising solvents for separating aromatics from fuel oils. However, studies for separate polycyclic aromatics with ILs are rare and insufficient, and the impact of solute structure on extraction performance still needs to be determined. In this work, we use 1-ethyl-3-methylimidazolium bis([trifluoromethyl]sulfonyl)imide ([EMIM][NTF₂]) as an extractant to separate 1-methylnaphthalene, quinoline, and benzothiophene from dodecane mixtures. Liquid–liquid equilibrium experiments identified the optimal operating conditions. Nine solute molecules, including five alkanes and four aromatic hydrocarbons, were used to study the relationship between extraction performance and solute structure. Molecular dynamics simulation and quantum chemistry calculations gave a deep insight and reasonable interpretation of the structure-performance relationship at the molecular level. An industrial-scale extraction process was proposed. The IL can be easily regenerated using heptane as a back-extractive solvent. A high-purity fuel oil with aromatic content below 0.5 wt% is obtained after 8-stage extraction.

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溶质结构对从燃油中分离多环芳烃的影响：分子机理和实验启示

离子液体（ILs）是从燃料油中分离芳烃的理想溶剂。然而，利用离子液体分离多环芳烃的研究还很少且不充分，溶质结构对萃取性能的影响仍有待确定。在这项工作中，我们使用 1-ethyl-3-methylimidazolium bis([trifluoromethyl]sulfonyl)imide ([EMIM][NTF2]) 作为萃取剂，从十二烷混合物中分离出 1-甲基萘、喹啉和苯并噻吩。液液平衡实验确定了最佳操作条件。九种溶质分子（包括五种烷烃和四种芳香烃）被用来研究萃取性能与溶质结构之间的关系。分子动力学模拟和量子化学计算在分子水平上对结构-性能关系进行了深入分析和合理解释。提出了一种工业规模的萃取工艺。使用庚烷作为反萃取溶剂，IL 可以很容易地再生。经过 8 级萃取，可获得芳烃含量低于 0.5 wt% 的高纯度燃料油。

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

AIChE Journal 工程技术-工程：化工

CiteScore

7.10

自引率

10.80%

发文量

411

审稿时长

3.6 months

期刊介绍： The AIChE Journal is the premier research monthly in chemical engineering and related fields. This peer-reviewed and broad-based journal reports on the most important and latest technological advances in core areas of chemical engineering as well as in other relevant engineering disciplines. To keep abreast with the progressive outlook of the profession, the Journal has been expanding the scope of its editorial contents to include such fast developing areas as biotechnology, electrochemical engineering, and environmental engineering. The AIChE Journal is indeed the global communications vehicle for the world-renowned researchers to exchange top-notch research findings with one another. Subscribing to the AIChE Journal is like having immediate access to nine topical journals in the field. Articles are categorized according to the following topical areas: Biomolecular Engineering, Bioengineering, Biochemicals, Biofuels, and Food Inorganic Materials: Synthesis and Processing Particle Technology and Fluidization Process Systems Engineering Reaction Engineering, Kinetics and Catalysis Separations: Materials, Devices and Processes Soft Materials: Synthesis, Processing and Products Thermodynamics and Molecular-Scale Phenomena Transport Phenomena and Fluid Mechanics.