Solubility prediction and intermolecular interaction energies of four explosives in the studied solvents at different temperatures

IF 1.7 3区材料科学 Q3 CHEMISTRY, APPLIED

Journal of Energetic Materials Pub Date : 2023-10-31 DOI:10.1080/07370652.2023.2268077

Qian Liu, Wenhuan Jiang, Yu Liu, Quntao Huang, Shengyu Guo, Yongmei Wei, Jianping Wu, Fei Zhang, Pu Zhang, Chongwei An

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引用次数: 0

Abstract

ABSTRACTSolubility prediction and intermolecular interaction of four explosives (1,3,5-Trinitroperhydro-1,3,5-triazine,ε‑2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaiso-wurtzitane, 3-Nitro-1,2,4-triazolin-5-one，3,4-dinitro-1 H-pyrazole) are researched by the Conductor-like Screening Model – Realistic solvents (COSMO-RS). The results show that the study of σ-surface and σ-profile can qualitatively analyze the potential mechanism of the dissolution behavior of four explosives in the studied solvents. COSMO-RS can accurately predict the solubility of four explosives in the studied solvents, but some of the predicted solubility is different from the experimental solubility, and the deviation between the predicted solubility and the experimental solubility was analyzed. The molecular interaction energy between explosive molecules and solvent partially reveals the internal mechanism of the dissolution of explosives, however, the solvation of the four explosives is a complex process that requires the synthesis of various molecular interactions. This has a great effect on the study of solvation of explosives, and it is of great significance for solvent screening of other explosives molecules.KEYWORDS: COSMO-RSexplosivesintermolecular interaction energysolubility Disclosure statementNo potential conflict of interest was reported by the author(s).

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四种炸药在不同温度下的溶解度预测及分子间相互作用能

摘要采用类导体筛选模型-真实溶剂(cosmos - rs)研究了4种炸药(1,3,5-三硝基氢-1,3,5-三嗪，ε -2,4,6,8,10,12-己硝基-2,4,6,8,10,12-己氮杂-wurtzitane, 3-硝基-1,2,4-三唑-5- 1,3,4 -二硝基-1 h -吡唑)的溶解度预测和分子间相互作用。结果表明，通过对四种炸药的σ-表面和σ-剖面的研究，可以定性地分析四种炸药在所研究溶剂中溶解行为的潜在机理。COSMO-RS能准确预测4种炸药在所研究溶剂中的溶解度，但预测溶解度与实验溶解度存在一定差异，并对预测溶解度与实验溶解度之间的偏差进行了分析。炸药分子与溶剂的分子相互作用能部分揭示了炸药溶解的内在机理，但四种炸药的溶剂化是一个复杂的过程，需要多种分子相互作用的综合。这对炸药溶剂化的研究有很大的影响，对其他炸药分子的溶剂筛选也有重要意义。关键词:cosmos - r5炸药分子间相互作用能溶性披露声明作者未发现潜在的利益冲突。

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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.