The solubility performance of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane has been investigated by the combination of experimental measurement, solvent parameter analysis, and molecular simulation methods. The solubility in 10 pure solvents at 293.15 K to 343.15 K was determined. It was found that the solubility in nine solvents increased with temperature, except for isoamyl propionate. However, it has the largest solubility in isoamyl propionate (4.36 × 10⁻² ∼ 5.39 × 10⁻²). Additionally, a correlation analysis was performed using four equations, which showed that the NRTL equation provided the best fit (overall average relative deviation = 3.74 %, overall coefficient of determination = 0.991). Moreover, the solvent effect was analyzed by Hansen solubility parameters, predicting good solubility in solvents with R_a(V) ≤ 12.47 MPa^0.5 or Δδ_t ≤ 7.77 MPa^0.5, indicating weak polarity of solvent and weak solvent–solvent intermolecular hydrogen bonds enhance dissolution. Furthermore, molecular electrostatic potential surface and radial distribution function analyses provided that weak hydrogen bonding C-H···O promotes dissolution.

中文翻译：

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ε-CL-20 在 10 种纯溶剂中的固液平衡行为及其分子机制


通过实验测量、溶剂参数分析和分子模拟方法相结合，研究了 2,4,6,8,10,12-六硝基-2,4,6,8,10,12-六氮杂异毛兹烷的溶解度性能。测定在 293.15 K 至 343.15 K 的 10 种纯溶剂中的溶解度。研究发现，除丙酸异戊酯外，在 9 种溶剂中的溶解度随温度升高。然而，它在丙酸异戊酯中的溶解度最大 （4.36 × ^10-2 ∼ 5.39 × ^10-2）。此外，使用四个方程进行了相关性分析，结果表明 NRTL 方程提供了最佳拟合 （总体平均相对偏差 = 3.74 %，总体决定系数 = 0.991）。此外，通过 Hansen 溶解度参数分析溶剂效应，预测在 R_a（V） ≤ 12.47 MPa^0.5 或 Δδ_t ≤ 7.77 MPa^0.5 的溶剂中具有良好的溶解度，表明溶剂极性弱，溶剂-溶剂分子间氢键弱增强溶解。此外，分子静电势表面和径向分布函数分析表明，弱氢键 C-H···O 促进溶解。