Solubility determination, model evaluation, molecular simulation and thermodynamic analysis of Dehydroacetic acid in thirteen pure solvents

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics Pub Date : 2024-07-01 DOI:10.1016/j.jct.2024.107343

Jing-Hui Liu, Zi-Yang Zhou, Xiao-Feng Zhang, Bin Zhao, Guo-Qin Hu

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引用次数: 0

Abstract

The solid–liquid equilibrium solubility of DHA in thirteen pure solvents (methanol, ethanol, n-propanol, isopropanol, n-pentanol, ethyl formate, ethyl acetate, N, N-dimethyl acetamide (DMA), N, N-dimethyl formamide (DMF), acetonitrile, acetone, 2-butanone, dimethyl sulfoxide (DMSO)) was determined at temperatures ranging from 288.15–323.15 K under local atmosphere by gravimetric method. The experimental results showed that the solubility of DHA was positively correlated with the rising of temperatures. Five thermodynamic models, including Ideal model, Apelblat model, λh model, NRTL model and Wilson model, were employed to fit the experimental data and Wilson model provided a better correlation. The KAT-LSER model and molecular dynamic simulations were also carried out to investigate the effects of solvent–solute interactions on solubility. Furthermore, the thermodynamic properties of the dissolution process were calculated and the results argued a spontaneous, exothermic and entropy-driven process.

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脱氢乙酸在 13 种纯溶剂中的溶解度测定、模型评估、分子模拟和热力学分析

采用重力法测定了 DHA 在 13 种纯溶剂（甲醇、乙醇、正丙醇、异丙醇、正戊醇、甲酸乙酯、乙酸乙酯、N，N-二甲基乙酰胺（DMA）、N，N-二甲基甲酰胺（DMF）、乙腈、丙酮、2-丁酮、二甲基亚砜（DMSO））中的固液平衡溶解度。15-323.15 K 的温度下，采用重量法进行测定。实验结果表明，DHA 的溶解度与温度的升高呈正相关。采用理想模型、Apelblat 模型、λh 模型、NRTL 模型和 Wilson 模型等五种热力学模型对实验数据进行了拟合，其中 Wilson 模型的相关性较好。此外，还利用 KAT-LSER 模型和分子动力学模拟研究了溶剂-溶质相互作用对溶解度的影响。此外，还计算了溶解过程的热力学性质，结果表明这是一个自发、放热和熵驱动的过程。

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.