Solubility and thermodynamic properties of β-HMX in sulfolane based binary solvent systems

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics Pub Date : 2024-12-18 DOI:10.1016/j.jct.2024.107426

Haoyang Xie , Yuan Gao , Zichao Guo , Wanghua Chen

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引用次数: 0

Abstract

The experimental solubility of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) in binary solvent mixtures of sulfolane + (H₂O, acetonitrile, and ethanol) was measured at temperature ranging from (298.15 K to 343.15 K) by dynamic method under atmospheric pressure. The results showed that the solubility of β-HMX monotonously increases with increasing mole fraction of sulfolane at a given temperature in the studied binary solvent mixtures. Furthermore, the experimental solubility data in binary solvents were fitted using the modified Apelblat equation, the GCM model and the Jouyban-Acree model successfully. Hirshfeld surface analysis and molecular electrostatic potential (ESP) were employed to visualize close contacts and charge distribution of β-HMX and solvents. In addition, the molar dissolution thermodynamic properties of the solution of different binary solvent mixtures, such as Gibbs free energy, enthalpy and entropy, were calculated and analyzed based on the van’t Hoff equation and the experimental solubility data. Solid-liquid surface tension and surface entropy factor of β-HMX were estimated by the experimental solubility data. The solubility of β-HMX in sulfolane based binary solvent systems will provide essential support for the further study of crystallization and spheroidization of β-HMX in industry.

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β-HMX在亚砜基二元溶剂体系中的溶解度和热力学性质

在常压下，用动态方法测定了β-八氢-1,3,5,7-四硝基-1,3,5,7-四氮辛（HMX）在磺烷+ （H2O、乙腈和乙醇）二元溶剂混合物中的溶解度。结果表明，在一定温度下，β-HMX在二元溶剂混合物中的溶解度随亚砜摩尔分数的增加而单调增加。利用修正的Apelblat方程、GCM模型和Jouyban-Acree模型成功地拟合了二溶剂中的实验溶解度数据。利用Hirshfeld表面分析和分子静电电位（ESP）观察了β-HMX与溶剂的密切接触和电荷分布。此外，根据van 't Hoff方程和实验溶解度数据，计算分析了不同二元溶剂混合物溶液的摩尔溶解热力学性质，如吉布斯自由能、焓和熵。利用实验溶解度数据估算了β-HMX的固液表面张力和表面熵因子。研究了β-HMX在亚砜基二元溶剂体系中的溶解度，为进一步研究β-HMX的结晶和球化在工业上的应用提供了重要的支持。

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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.