从煤焦油中分离高级酚的研究：液-液萃取实验与机理分析相结合

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2024-10-28 DOI:10.1016/j.molliq.2024.126366

Houchun Yan , Yujie Zhen , Anle Zhang , Tao Li , Wenxue Lu , Qingsong Li

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引用次数: 0

摘要

为了从煤焦油模型化合物中分离出更高级别的苯酚，量子化学计算、溶剂功率和选择性分析评估了多元醇作为溶剂的分离效率，并测量了甲苯 + {4- 乙基苯酚、2-烯丙基苯酚、愈创木酚或 2- 异丙基苯酚} + 乙二醇在 303.2 K 和 101.3 kPa 下的液液平衡数据。+ 乙二醇在 303.2 K 和 101.3 kPa 下测定。计算了分配系数和分离因子，以比较使用乙二醇萃取不同酚类的效率。分子动力学（MD）方法研究了乙二醇萃取酚类的机理，结果与实验结果一致，表明乙二醇可作为萃取剂从煤焦油中萃取较高等级的酚类，且在4-乙基苯酚-甲苯体系中萃取效果最好。讨论了非键相互作用能、径向分布函数和自扩散系数，结果表明酚与乙二醇之间的相互作用力主要由静电力提供。

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Research on separation of higher-rank phenols from coal tar: A combination of liquid-liquid extraction experiments and mechanism analysis

To separate higher-rank phenols from coal tar model compound, the quantum chemistry calculation, solvent power, and selectivity analysis evaluated the separation efficiency of polyols as solvents, and the liquid–liquid equilibrium data of toluene + {4-ethylphenol, 2-allylphenol, guaiacol, or 2-isopropylphenol} + ethylene glycol were measured in 303.2 K and 101.3 kPa. The distribution coefficient and separation factor were calculated to compare the efficiency of extracting different phenols using ethylene glycol. The molecular dynamics (MD) method investigated the mechanism of extraction of phenols by ethylene glycol, and the results are consistent with the experimental results, indicating that ethylene glycol can be used as an extractant for the extraction of higher-rank phenols from coal tar, and the extraction effect in the 4-ethylphenol-toluene system is the best. The non-bonded interaction energy, radial distribution function, and self-diffusion coefficient were discussed, which shows that the interaction force between phenols and ethylene glycol is mainly provided by electrostatic force.

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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.