2,4,6-三硝基-2,4,6-三氮杂环己酮的晶体形貌预测

Prediction of crystal morphology of 1-oxo-2,4,6-trinitro-2,4,6-triazacyclohexane

利用Materials Studio 5.0软件包中的Morphology模块所含的BFDH、Growth Morphology和Equilibri-um Morphology三种方法计算了2,4,6-三硝基-2,4,6-三氮杂环己酮的晶体形貌,得到了特定晶面的面积、附着能、表面能及晶面相对生长速率等参数,确定了形态学上重要的生长晶面.各晶面的表面结构分析结果表明,(101)和(111)晶面为强极性晶面,(002)、(110)和(021)晶面为极性晶面,而(020)晶面为非极性晶面.据此可以预测,在强极性的质子溶剂中,(101)和(111)晶面为形态学上重要的晶面,(002)、(110)和(021)晶面的显露面可能增加,而(020)晶面会变小或消失.在非极性溶剂中,情况则可能刚好相反.

The crystal morphology of 1-oxo-2,4,6-trinitro-2,4,6-triazacyclohexane was calculated by using the BFDH,growth morphology,and equilibrium morphology methods covered in the morphology module of Materials Studio 5.0 software package.The specific crystal facet area,adhesion energy,surface energy,and relative growing velocity of various crystal planes were obtained;and the important crystal planes in the growth of the crystal were defined.The surface structure analyses of various crystal planes show that（101） and（111） crystal planes are of a strong polarity,（002）,（110） and（021） planes are of regular polarity,and（020） plane is of non-polarity.Thus it can be predicted that（101） and（111） crystal planes are dominant in proton solvents with strong polarity,the exposed area of（002）,（110） and（021） planes may increase therein,and the（020） plane is to diminish or disappear therein.Besides,situations contrary to the above may emerge in non-polar solvents.