CL-20结晶形貌的预测

为研究六硝基六氮杂异伍兹烷(CL-20)在真空和溶剂中的晶体形貌和生成机理,基于CL-20的晶胞参数和主要生长面,分别构建了CL-20晶体模型以及晶面和水、甲醇分子的六种吸附模型,用分子动力学模拟计算出溶剂分子与各晶面的吸附能,并据此修正各晶面的附着能,用附着能法对CL-20在真空、水和甲醇中的结晶形貌进行了预测,并与实验结果进行了对比。结果表明,真空中生长基元在晶面的极化程度越高,该面生长越快,且外形为长四棱柱;水和甲醇均会抑制各面的生长,且但程度不同,致使CL-20在水中结晶成扁平的六面体,在甲醇中为四棱柱。

Predictions of crystal morphology of CL-20

To study the morphology and mechanism of CL-20 crystal in vacuum and solvent, its crystal model, six kinds of sorption model among water, methanol, and crystal surface are constructed based on CL-20 cell parameters and its important crystal surfaces molecular dynamic simulations are used to calculated the sorption energy between important crystal surfaces （hkl） and solvent, and the attachment energy of hkl are fixed according to it. Attachment energy model is used to predicted the crystal morphology of CL-20 in vacuum, water and methanol, and the results of simulations are compared with experimental ones. The results show that in vacuum, the degree of polarization of growth units is greater, the growth rate is higher, and the crystal is long prismatic shape; the growth of each surface is suppressed in varying degrees by water and methanol, it results in flat hexahedral shape in water and prismatic shape in methanol.