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含能材料  2015 

1-甲基-2,4,5-三硝基咪唑的晶体形貌预测

DOI: 10.11943/j.issn.1006-9941.2015.05.008

Keywords: 1-甲基-2,4,5-三硝基咪唑(MTNI) 晶体形貌 BFDH方法 晶面结构 模拟 附着能

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Abstract:

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

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