Solubility determination and prediction for FOX-7 in three binary solvents at different temperatures

IF 1.7 3区材料科学 Q3 CHEMISTRY, APPLIED

Journal of Energetic Materials Pub Date : 2022-02-21 DOI:10.1080/07370652.2022.2028034

Qianhua Liu, Chongwei An, Quntao Huang, Bin Liu, Ruixuan Xu, Sheng Kong, Jiechao Wang, Minchang Wang, Ning Liu

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引用次数: 1

Abstract

ABSTRACT The solid–liquid equilibrium and thermodynamic properties of FOX-7 in three binary mixed solvents (N-methyl pyrrolidone-water, N,N-dimethylacetamide-water and 1,4-Butyrolactone-water) are studied by focused beam reflectance measurement (FBRM) dynamic detection method and the solubility is predicted by conductor-like screening model for real solvents (COSMO-RS) under atmospheric pressure from 298.15 to 343.15 K. The results show that the solubility of FOX-7 increase with the increasing temperature and the mole fraction of N-methyl pyrrolidone, N,N-dimethylacetamide and 1,4-Butyrolactone. The solubility data can be well correlated by Apelblat, van’t Hoff and Yaws equation. The data of hybrid thermodynamic parameters (including the hybrid enthalpy, entropy, and Gibbs energy) show that the dissolution process is endothermic, non-spontaneous and enthalpy driven. In addition, COSMO-RS can accurately predict the increasing trend of solubility with increasing of temperature and mole fraction of solvent. However, the COSMO-RS overestimates solubility in three binary solvents except for x NMP = 0.1575, the average mean squared quadratic error becomes larger with an increasing mole fraction of water. Solubility data and thermodynamic parameters can lay a foundation for the crystallization and spheroidization modification of FOX-7.

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FOX-7在三种二元溶剂中不同温度下溶解度的测定与预测

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来源期刊

Journal of Energetic Materials 工程技术-材料科学：综合

CiteScore

5.70

自引率

4.80%

发文量

审稿时长

1.8 months

期刊介绍： The Journal of Energetic Materials fills the need for an international forum of scientific and technical interchange in the disciplines of explosives, propellants, and pyrotechnics. It is a refereed publication which is published quarterly. Molecular orbital calculations, synthetic and analytical chemistry, formulation, ignition and detonation properties, thermal decomposition, hazards testing, biotechnology, and toxicological and environmental aspects of energetic materials production are appropriate subjects for articles submitted to the Journal.