【摘要】 共晶技术是针对第三代含能材料二硝酰胺铵(ADN)有效的防吸湿方法之一。采用模拟计算的手段系统研究了以α-环糊精(α-CD)为共晶客体的ADN含能共晶的结构和性质，建立了含能共晶结构和吸湿性的理论研究模型。基于结合能和静电势分析，确定了ADN与α-CD形成共晶的最稳定化学计量比为2∶1;共晶体的晶体形貌为棱台状，重要晶面为(0 2 0)、(0 2 1)、(0 2-1)、(1 1 1)、(-1 1-1)、(1 1 0)、(-1 1 0),与饱和吸湿率15.35%的ADN晶体相比，其在20℃、40%相对湿度下的总饱和吸湿率下降至0.74%,防吸湿效果良好。更多还原

【Abstract】 Cocrystal technology is one of the feasible anti-hygroscopic methods for the preparation of the third-generation typical energetic material ammonium dinitramide(ADN). In this paper, using α-cyclodextrin(α-CD) as a cocrystal ligand, a theoretical model for the prediction of the energetic cocrystal structure and hygroscopicity was established. The observed stoichiometric ratio was 2∶1, and the most probable crystal structure of the cocrystal was calculated. The crystal morphology of the ADN/α-CD cocrystal is prismatic, and the important crystal planes of the cocrystal are(0 2 0),(0 2 1),(0 2-1),(1 1 1),(-1 1-1),(1 1 0),(-1 1 0). Compared with the ADN crystal with a saturated hygroscopicity of 15.35% at 20 ℃ and 40% humidity, the total saturated hygroscopicity decreased to 0.74%, showing that the anti-hygroscopicitity effect was good.更多还原