1,1′-二羟基-5,5′-联四唑二羟胺盐的晶形计算及控制

Calculation and Control of Crystal Morphology of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate

利用Materials Studio软件中Growth Morphology方法模拟计算了1,1′-二羟基-5,5′-联四唑二羟胺盐(TKX-50)的晶体形态和结晶习性,分析了主导晶面的表面结构特征;采用实验方法验证了模拟计算方法。结果表明,各稳定晶面在分子间距离、晶面电荷分布上存在很大区别。选择分子结构中具有负电子作用基团的晶体生长控制剂对其晶体形貌进行控制,可缩短快生长面和慢生长面之间生长速率的差距,减小晶体的形状系数。选择分子结构中含有富电子芳环的离子型表面活性剂为晶形控制剂,制备出了晶体形貌规整、呈多面体颗粒状、长径比明显变小的TKX-50晶体,试验结果验证了理论预测的正确性。

The crystal morphology and crystallization behavior of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate(TKX-50)were simulated and calculated by using Growth Morphology method of Materials Studio software.The surface structure characteristics of dominant crystal faces were analyzed.The simulatied calculation method was verified by experimental method.The results show that the stable crystal faces have great differences on the intermolecular distance and crystal surface charge distribution.Choosing the crystal morphology control agents with negative electron interacting groups in the molecular structure,which control crystal morphology,can shorten the difference of the growth rate between the fast growth faces and slow growth faces and decrease the crystal shape coefficients.Choosing the ionic surfactant with rich electronic aromatic ring in its molecular structure as the crystal morphology control agent,the TKX-50 crystals with regular morphology,granular polyhedron particle and significantly small ratio of length to diameter were prepared.The experimental results verify the validity of theoretical prediction.