Investigation of the Phase Behavior of a HNIW·TNT Cocrystal System and Construction of Ternary Phase Diagrams,Crystal Growth & Design

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Investigation of the Phase Behavior of a HNIW·TNT Cocrystal System and Construction of Ternary Phase Diagrams
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2019-10-25 , DOI: 10.1021/acs.cgd.9b00845
Qian Jia ₁ , Jiaoqiang Zhang ₁ , Shijie Zhang ₁ , Duo Lei ₁ , Yunlong Xu ₁ , Kaichang Kou ₁

Affiliation

The influence of temperature and solvent on the phase behavior of a 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane–2,4,6-trinitrotoluene (HNIW·TNT) cocrystal system has been investigated. The ternary phase diagrams for HNIW and TNT in acetonitrile and ethyl acetate have been constructed at 25 and 35 °C, indicating that the cocrystal dissolves incongruently in acetonitrile and congruently in ethyl acetate. The results show that the solubility ratio of the two cocrystal components does not provide a reliable and accurate way to predict whether the phase behavior of the HNIW·TNT cocrystal is congruent or incongruent. The construction of the ternary phase diagram identified the thermodynamic stability regions for the cocrystal. The appearance of the phase diagram depends strongly on the choice of solvent, and the temperature has a weak effect on the phase diagram. By proper selection of the ratios, the HNIW·TNT cocrystal has been prepared by an isothermal slurry conversion crystallization method and systematically characterized.

中文翻译：

HNIW·TNT共晶体系的相行为研究及三元相图的构建

研究了温度和溶剂对2,4,6,8,10,12-六硝基六氮杂异纤锌矿型结构烷烃–2,4,6-三硝基甲苯（HNIW·TNT）共晶体系的相行为的影响。HNIW和TNT在乙腈和乙酸乙酯中的三元相图已在25和35°C下构建，表明共晶体在乙腈中溶解不完全，在乙酸乙酯中完全溶解。结果表明，两种共晶组分的溶解度比不能提供一种可靠，准确的方法来预测HNIW·TNT共晶的相行为是一致还是不一致。三元相图的构建确定了共晶的热力学稳定性区域。相图的外观在很大程度上取决于溶剂的选择，温度对相图的影响很小。通过比率的适当选择，该HNIW·TNT共晶体已编制的等温浆液转化结晶方法和系统，其特征在于。

更新日期：2019-10-25

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