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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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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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.