Experimental and molecular thermodynamics insights into separating bicyclic aromatics from diesel oil with ionic liquids

IF 3.5 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal Pub Date : 2025-01-11 DOI:10.1002/aic.18729

Qinghua Liu, Minghao Song, Fei Zhao, Chengmin Gui, Jichang Liu, Zhigang Lei, Guoxuan Li

引用次数: 0

Abstract

The presence of aromatics in diesel oil significantly reduces its overall quality. Ionic liquids (ILs) combined with extraction technology were proposed to separate three typical bicyclic aromatics and two monocyclic aromatics from diesel oils. The solubility of IL in raffinate phase was introduced as a crucial factor in IL screening process. The accuracy of COSMO-RS model was evaluated using 2942 LLE data points. 1,3-dimethylimidazolium methylsulfate was considered a suitable extractive solvent. The optimal operating conditions were identified by varying the extraction temperatures, solvent ratios, and stages. Heptane was used as a back-extractive solvent to recover IL; the regenerative and humidity stability of selected IL were proven. The separation mechanisms were explored through molecular dynamic simulation and quantum chemistry calculation. Cation plays a more critical role in the extraction process than anion. The extraction performance mainly depends on the π–π stacking and C–H···O H-bond formed between BAHs molecules and IL.

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用离子液体从柴油中分离双环芳烃的实验和分子热力学见解

柴油中芳烃的存在大大降低了其整体质量。提出了离子液体结合萃取技术分离柴油中3种典型双环芳烃和2种单环芳烃的方法。介绍了IL在萃余液相中的溶解度是筛选IL的关键因素。利用2942个LLE数据点对cosmos - rs模型的精度进行了评价。1,3-二甲基咪唑甲基硫酸酯被认为是一种合适的萃取溶剂。通过不同的萃取温度、溶剂比和萃取阶段确定了最佳的工艺条件。以庚烷为反萃取溶剂回收IL；对所选IL的再生稳定性和湿度稳定性进行了验证。通过分子动力学模拟和量子化学计算探讨了分离机理。阳离子在萃取过程中起着比阴离子更重要的作用。萃取性能主要取决于BAHs分子与IL之间形成的π -π堆积和C-H···O氢键。

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.