Screening deep eutectic solvents as green solvents for efficient extraction of carbazole from model crude anthracene oil

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2024-10-30 DOI:10.1016/j.molliq.2024.126394

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引用次数: 0

Abstract

Carbazole is a high value-added component of crude anthracene. Highly efficient and sustainable extraction solvents are extremely significant for carbazole separation. Deep eutectic solvents (DESs), as a new class of green solvents, have gained extensive attention from researchers in the field of separation. However, a large number of DESs are generated due to the enormous combinations of hydrogen bond acceptors (HBAs) and hydrogen bond donors (HBDs), which makes it challenging to identify the most suitable DES for specific separation process. Therefore, a reliable and effective method for DESs screening was highly desirable. In this work, a DESs screening method was proposed for the separation of carbazole. Initially, the COSMO-RS model was employed to calculate thermodynamic properties at infinite dilution. Subsequently, the liquid–liquid phase equilibrium behavior of prescreened DESs was further predicted by COSMO-RS to eliminate those that were miscible with toluene. Finally, the practical extraction performance of the top DES candidates was evaluated through experimental investigation. The results well validated the reliability of the screening method, identifying tetraethylammonium chloride/propionic acid (1:2) as the most promising DES for carbazole separation. Furthermore, the extraction mechanism was explored using FT-IR analysis and quantum chemical calculations.

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筛选深共晶溶剂作为绿色溶剂从蒽原油模型中高效提取咔唑

咔唑是粗蒽中的高附加值成分。高效、可持续的萃取溶剂对咔唑的分离意义重大。深共晶溶剂（DES）作为一类新型绿色溶剂，在分离领域得到了研究人员的广泛关注。然而，由于氢键受体（HBAs）和氢键供体（HBDs）的大量组合，产生了大量的 DESs，这使得为特定分离过程确定最合适的 DESs 变得十分困难。因此，一种可靠有效的 DESs 筛选方法是非常必要的。本研究提出了一种用于分离咔唑的 DESs 筛选方法。首先，采用 COSMO-RS 模型计算无限稀释时的热力学性质。随后，通过 COSMO-RS 进一步预测了预筛选出的 DESs 的液相-液相平衡行为，以剔除与甲苯混溶的 DESs。最后，通过实验研究评估了候选 DES 的实际萃取性能。结果很好地验证了筛选方法的可靠性，确定四乙基氯化铵/丙酸（1:2）是最有希望分离咔唑的 DES。此外，还利用傅立叶变换红外分析和量子化学计算探讨了萃取机理。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.