1-甲基-2,4,5-三硝基咪唑的晶体形貌预测

为了解1-甲基-2,4,5-三硝基咪唑(MTNI)晶体结构及晶体生长过程,利用分子模拟软件Materials Studio(MS)中的BFDH、Growth Morphology和Equilibrium Morphology方法预测了MTNI在真空中的晶体形貌,得到了形态学上重要的生长晶面。分析表明:(012)晶面是强极性面,(110)和(111)面为极性面,(010)面为弱极性面。在强极性溶剂中,(012)、(110)和(111)晶面生长受阻,成为显露面,而(010)面会逐渐变小,甚至消失。在弱极性溶剂中,晶面生长情况刚好相反。MTNI在乙醇、丙酮、乙醚、乙酸乙酯、二氯甲烷、二甲基甲酰胺(DMF)、甲醇7种溶剂中的预测晶体形貌,与实验所得晶体晶形相吻合。当与乙醇、二氯甲烷、DMF作用后,MTNI的晶习为类球状,球形度分别为1.12、1.11、1.12。

Prediction of Crystal Morphology of MTNI

To understand the crystal structure and crystal growth process of 1-methyl-2,4,5-trinitroimidazole (MTNI),the crystal morphology of MTNI in vacuum was predicted using the BFDH(Bravais-Friede I Donnay-Harker), growth morphology, and equilibrium morphology methods in molecular simulation software Materials Studio (MS) and important growth crystal planes in morphology were obtained. The analyses show that the (012) crystal plane is of a strong polarity, the (110) and (111) planes are of polarity and the (010) crystal plane is of a weak polarity. The growth of the (012), (110) and (111) crystal planes is inhibited in strong polarity solvents, the planes become appearance face, whereas the (010) crystal plane will gradually become smaller or even disappear. In weak polarity solvents, the growth situation of crystal plane is just the opposite. The predicted crystal morphology of MTNI in seven solvents, such as ethanol, acetone, ether, ethyl acetate, dichloromethane, dimethyl formamide (DMF) and methanol is in agreement with the crystal morphology obtained by experiment. After interreaction of MTNI with ethanol, dichloromethane and DMF, the crystal morphology of MTNI is spherical and the relative spherical degree is 1.12,1.11 and 1.12, respectively.