二硝酰胺铵/α-环糊精共晶研究

Cocrystals of ammonium dinitramide/α-cyclodextrin

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(020)、(021)、(02-1)、(111)、(-11-1)、(110)、(-110),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。

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,usingα-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(020),(021),(02-1),(111),(-11-1),(110),(-110).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.