5,5'-联四唑-1,1'-二氧二羟铵在不同生长条件下的晶体形貌预测

摘要

为了准确预测5,5'-联四唑-1,1'-二氧二羟铵(HATO)在不同生长条件下的晶形,对PCFF力场参数进行了系统地验证与修正.采用分子模拟方法,计算了HATO晶面的附着能,获得了HATO在真空、7种溶剂(水、二甲基亚砜、甲醇、乙醇、乙酸乙酯、四氢呋喃、三氯甲烷)和3种添加剂(十二烷基磺酸钠、十二烷基苯磺酸钠、糊精)中的晶形.结果表明:HATO在真空中的晶形为长片状,由(020),(1 1-1),(011),(110)和(1 00)五个晶面构成.其中,(0 2 0)晶面最为重要,占据了总表面积的53.97％.在二甲基亚砜、甲醇、乙醇极性溶剂中,(0 2 0)晶面的形态学重要性降低,HATO晶形得到改善.在3种添加剂中,HATO晶形仍呈长片状.晶形预测结构与实验吻合较好,可为HATO的晶形控制提供理论指导.%To accurately predict the crystal morphologies of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (HATO,also known as TKX-50) under different growth conditions,the PCFF force field parameters were systematically validated and modified.The attachment energies of HATO crystal surface were calculated by the molecular simulation method.The crystal morphologies of HATO in vacuum,in seven solvents (water,dimethyl sulfoxide,methanol,ethanol,ethyl acetate,tetrahydrofuran and trichloromethane),and in three additives (sodium laurylsulfonate,sodium dodecyl benzene sulfonate and dextrin) were obtained.Results show that the crystal morphology of HATO in a vacuum is long flaky,consisting of five cryatal faces,(0 2 0),(1 1-1),(0 1 1),(1 1 0) and (1 0 0),among them,cryatal face (0 2 0) is the most important,occupying the 53.97％ of total surface area.In the polar solvents,including dimethyl sulfoxide,methanol,and ethanol,the morphological importance of (0 2 0) cryatal face decreases,the crystal morphology of HATO is improved.In the three additives,the crystal morphology of HATO is still long flaky.The predicted structure of crystal morphology of HATO is in good agreement with the experiments,it can provide theoretical guidance for the crystal morphology control of HATO.