Simulation of the Dissolution Characteristics of RDX in Ethyl Acetate‑Water Binary Mixed Solvent

摘要

为了研究黑索今（RDX）在乙酸乙酯?水二元体系中的溶解特性，测定了RDX在298.15~338.15 K温度下的溶解度。分别采用Apelblat方程、CNIBS/R?K模型及Jouyban?Acree方程对实验数据进行拟合。算出了标准溶解焓、标准溶解熵及吉布斯自由能。为了研究溶解机理，采用分子动力学模拟方法计算了RDX在二元混合溶剂中的溶度参数。结果表明，RDX的溶解度随着温度和水含量的升高而增大。经验方程拟合值与实验值基本保持一致。实验所得的溶解度数据，模型参数、热力学性质、溶度参数都为RDX和HMX的回收过程提供了基础数据和模型。%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.