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

Solubility prediction and intermolecular interaction of four explosives (1,3,5-Trinitroperhydro-1,3,5-triazine,epsilon-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 sigma-surface and sigma-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.

Automated summary

The solubility prediction and intermolecular interaction of four explosives were studied using COSMO-RS. The results accurately predicted the solubility in the studied solvents, but some deviations were found between predicted and experimental solubility. The molecular interaction energy provided insight into the dissolution mechanism, but the process is complex and involves various molecular interactions.