摘要
利用Materials studio 5.0软件包中的Morphology模块所含的BFDH、Growth Morphology和Equilibrium Morphology三种方法计算了2-硝亚胺基-5-硝基-六氢化-1,3,5-三嗪的晶体形貌,得到了特定的晶面的面积、表面能、附着能及晶面的相对生长速率参数,确定了形态学上重要的生长晶面。各晶面的结构分析表明,(011)和(021)为强极性晶面,(110)、(200)为极性晶面,(001)和(20-1)为弱极性晶面。据此可以预测,在强极性的质子溶剂中,(011)和(021)为形态学上的重要晶面,(110)、(200)、(001)和(20-1)晶面的显露可能增加。在非极性溶剂中,情况可能相反。
The crystal morphology of 2-Nitroimino-5-nitro-hexahydro-1,3,5-triazine was calculated by using the BFDH,growth morphology,and equilibrium morphology methods covered in the morphology module of Materials Studio 5.0software package.The specific crystal facet area,surface energy,adhesion 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(011) and(021) crystal planes are of a strong polarity,(110) and(200) planes are of regular polarity,(001)and(20-1) planes are of less polarity.Thus it can be predicted that(011)and(021) crystalplanesare dominant inproton sol vents withstrong polarity,theexposedareaof(110) and(200) planes mayincreasetherein.Besides,situationscontraryto theabovemayemergeinnon-polarsolvents.
