六硝基茋的晶体结构及形貌模拟

培养得到六硝基茋(HNS)晶体,应用X-射线单晶衍射法测定了其晶体结构.结果表明,晶体属于单斜晶系P2(1)/c空间群,晶胞参数为a=2.198(2)nm,b=0.552 8(5)nm,c=1.466 3(13)nm,β=108.632(9)°,V=1.688 nm~3;Dc=1.771 g/cm~3;Z=4.将这些数据应用到Material Studio程序中的Morphology模块,计算模拟了六硝基茋3种可能存在的晶体形态,得到特定晶面的面积、附着能、表面能及晶面相对生长速率等参数.通过分析主要晶面的结构和相对生长速率对晶形的影响,得出选择官能团中含有活泼H原子和O原子的表面活性剂可更有效地控制六硝基茋晶体的形态.

Crystal Structure and Morphology Simulation of HNS

Suitable single crystal of hexanitrostilbene(HNS) was cultured and its crystal structure was determined by X-ray single crystal diffraction method. The results show that the crystal belongs to monoclinic system with space group P2(1)/c and cell parameters of a=2.198(2)nm, b=0.552 8(5)nm, c=1.466 3(13)nm, β=108.632(9)°, V=1.688 nm~3, Dc=1.771 g/cm~3 and Z=4. The module of Morphology of Material Studio can be used to calculate the crystal structure and crystal facet parameter. The crystal morphology was simulated with three different calculation methods and theories. The specific crystal facet area, appendiculate energy,surface energy,the crystal facet relative growing velocity and the other parameter were obtained. The influence of main crystal facet structure and relative growing velocity on the crystal morphology of HNS in the crystal grow process was analyzed. The surfactant containing H and O in the functional group served as crystal modifier can control the crystal morphology more effectively.