Separation of higher-rank phenols from coal tar models: a combination of experiment and mechanism analysis

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics Pub Date : 2025-07-23 DOI:10.1016/j.jct.2025.107550

Houchun Yan, He Ma, Xuqiang Li, Shaolong Dong, Qingsong Li

引用次数: 0

Abstract

To separate higher-rank phenols from the coal tar, the model oil was constructed, and the separation efficiency of various solvents was analyzed using solvent power, selectivity, and performance index. The liquid-liquid equilibrium data of cumene + {4-ethylphenol, 4-propylphenol, 2-allylphenol, and 2-isopropylphenol} + ethanolamine was measured at 298.2 K and 101.3 kPa, and the distribution coefficient and separation factor were calculated. Furthermore, the NRTL and UNIQUAC models were correlated with the LLE data, and the model parameters were tested by the GMcal_TieLinesLL tool, which shows that the results meet the Gibbs stability criteria. The separation mechanism was explored by analyzing σ-profile, deformation charge density, interaction energy, and RDG analysis.

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煤焦油中高阶酚的分离模型：实验与机理分析相结合

为了从煤焦油中分离出高阶酚类，构建了模型油，并从溶剂功率、选择性和性能指标等方面分析了不同溶剂的分离效率。在298.2 K和101.3 kPa下测定了异丙酚+{4-乙基酚、4-丙基酚、2-烯丙基酚和2-异丙基酚}+乙醇胺的液液平衡数据，并计算了分配系数和分离系数。将NRTL和UNIQUAC模型与LLE数据进行了相关性分析，并利用GMcal_TieLinesLL工具对模型参数进行了检验，结果表明NRTL和UNIQUAC模型符合Gibbs稳定性准则。通过分析σ-曲线、变形电荷密度、相互作用能和RDG分析，探讨了分离机理。

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 Chemical Thermodynamics 工程技术-热力学

CiteScore

5.60

自引率

15.40%

发文量

199

审稿时长

79 days

期刊介绍： The Journal of Chemical Thermodynamics exists primarily for dissemination of significant new knowledge in experimental equilibrium thermodynamics and transport properties of chemical systems. The defining attributes of The Journal are the quality and relevance of the papers published. The Journal publishes work relating to gases, liquids, solids, polymers, mixtures, solutions and interfaces. Studies on systems with variability, such as biological or bio-based materials, gas hydrates, among others, will also be considered provided these are well characterized and reproducible where possible. Experimental methods should be described in sufficient detail to allow critical assessment of the accuracy claimed. Authors are encouraged to provide physical or chemical interpretations of the results. Articles can contain modelling sections providing representations of data or molecular insights into the properties or transformations studied. Theoretical papers on chemical thermodynamics using molecular theory or modelling are also considered. The Journal welcomes review articles in the field of chemical thermodynamics but prospective authors should first consult one of the Editors concerning the suitability of the proposed review. Contributions of a routine nature or reporting on uncharacterised materials are not accepted.