黑索今在乙酸乙酯?水二元混合溶剂中的溶解特性的模拟

To research the dissolution characteristics of Hexogen (RDX) in ethyl acetate–water binary system, the solubility of RDX at temperatures ranging from 298.15 to 338.15 K was measured The experimental data were fitted using Apelblat equation, CNIBS/R?K model and Jouyban?Acree equation. The standard enthalpy of dissolution, entropy of dissolution and Gibbs free energy were calculated. To study the dissolution mechanism, the solubility parameters of RDX in ethyl acetate?water binary mixed solvent were calculated by molecular dynamics simulation method. Results show that the solubility of RDX increases with the increase of temperature and water content. The fitting values of empirical equation are basically consistent with the experimental ones. The experimental solubility data, model parameters, thermodynamic properties and solubility parameters provide basic data and models for the recovery process of RDX and HMX.