双(2,2,2-三硝基乙基)胺的晶体形貌预测及控制

按照文献方法制备了双(2,2,2-三硝基乙基)胺(BTNA),并通过元素分析、红外和差示扫描量热分析对其结构进行了表征。利用Materials Studio软件中Growth Morphology方法模拟了BTNA的晶体形态和结晶习性,分析了重要晶面的结构与溶剂的关系。结果表明,在极性溶剂中(111)晶面将成为形态学上最重要的晶面,(002)、(102)及(020)的显露面将有所增加,(200)、(021)晶面的重要性降低。而在非极性或弱极性溶剂中,弱极性晶面的重要性增加。采用弱极性溶剂二氯甲烷对BTNA进行了重结晶,扫描电镜结果表明重结晶后的晶体比直接水中制备的晶体的形貌规则化、长径比变小。实验结果与理论预测吻合。

Prediction and Control of Crystal Morphology of BTNA

Bis(2,2,2-trinitroethyl)amine(BTNA) was synthesized according to literatures and characterized by elemental analysis, infrared radiation and differential scanning calorimetry. Using Growth Morphology methods contained in Morphology module of Materials Studio 6.0, the crystal morphology and crystallization behavior of BTNA were calculated, and the relationship between the structures of important crystal faces and media of crystalization were analyzed. Theoretical research shows that the face (111) is the most important crystal surface if crystallization was carried out in the solvents with strong polarity. The ratio of appearance area of (002), (102) and (020) increases, and the importance of faces (200) and (021) decreases. While the importance of weak polar surface will increase in non-polar or weak polar solvents. By recrystallizing BTNA from dichloromethane (weak polar solvent), it is found that the crystalloid is more uniform and the aspect ratio is smaller compared with that from water,which indicates that the experimental result is consistent with the simulation ones.