环十二酮在二元溶剂中溶解度的测定和分子模拟

IF 2.2 3区 工程技术 Q3 CHEMISTRY, PHYSICAL
Zhouxuan Zang, Jianhua Zhou, Ningke Pang, Xin Fang, Yong Xiang, Wencai Bai, Yi Yu, Li Xu, Guoji Liu
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引用次数: 0

摘要

在101.3 kPa的温度下,278.15 ~ 313.15 K的温度范围内,采用等温饱和法研究了环十二酮(CDON)在乙醇+乙酸乙酯、乙醇+丙酮、乙醇+甲苯和乙醇+1,2-二氯乙烷四种二元溶剂体系中的溶解度。结果表明,(CDON)的溶解度随温度升高而增大。利用Hansen溶解度参数对CDON的溶解行为进行了表征。采用λh方程、修正Apelblat方程、van't Hoff方程、Yaws模型、Jouyban-Acree模型、Sun模型对实验数据进行了关联分析。RD和RMSD值表明,所选模型与二元溶剂体系的溶解度数据拟合良好。用范霍夫方程讨论了体系的热力学性质(ΔsolH0, ΔsolS0, ΔsolG0, %ξH和%ξTS)。实验结果表明,CDON的溶解过程是熵驱动的吸热过程。用分子动力学方法研究了CDON在二元溶液体系中的溶剂化自由能变化。进一步研究了混合溶剂与溶解度的关系。综上所述,本研究将为CDON生产工艺的改进提供强有力的指导。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Measurement and molecular simulation of the solubility properties of cyclododecanone in binary solvents
In our work, the solubility of cyclododecanone (CDON) in four binary solvent systems (ethanol + ethyl acetate, ethanol + acetone, ethanol + toluene and ethanol +1,2-dichloroethane) was experimentally investigated using the isothermal saturation method under 101.3 kPa over a temperature range of 278.15–313.15 K. The results demonstrate that the solubility of (CDON) increases with rising temperature. The dissolution behavior of CDON was elucidated using the Hansen solubility parameters. The experimental data were correlated and analyzed using the λh equation, modified Apelblat equation, van't Hoff equation, Yaws model, Jouyban-Acree model, Sun model. The values of RD and RMSD indicate that the selected model exhibits well fitted with the solubility data in the binary solvent systems. The thermodynamic properties (ΔsolH0, ΔsolS0, ΔsolG0, %ξH and %ξTS) of the system were discussed using the van't Hoff equation. The experimental results indicate that the dissolution process of CDON was entropy-driven and endothermic. The solvation free energy changes of CDON in a binary solution system were investigated through molecular dynamics methods. Furthermore, the relationship was elucidated between the mixed solvents and the solubility. In summary, this research will provide strong guidance for the improvement of CDON production processes.
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来源期刊
Journal of Chemical Thermodynamics
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.
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