摘要
采用悬浮液法以硝酸酯增塑端羟基叠氮聚醚(GAP)粘合剂为溶剂制备出了六硝基六氮杂异伍兹烷/奥克托今(CL-20/HMX)共晶,并对其进行了X射线衍射(XRD)、扫描电镜(SEM)、高效液相色谱(HPLC)测试。采用分子动力学方法构建了共晶晶面-硝酸酯模型,计算了硝酸酯在共晶主要晶面上的结合能、扩散系数。结果表明,产物与CL-20、HMX形貌不同,呈平面板状;HPLC测试结果表明,产物组分摩尔比为n(CL-20)∶n(HMX)=1.97∶1≈2∶1;XRD测试结果表明,产物是CL-20/HMX共晶且共晶晶面生长速率由小到大为(100)、(102)、(111)、(011);分子动力学模拟结果表明,硝酸酯溶剂-共晶晶面相互作用、溶剂扩散能力、界面状态的综合影响导致共晶晶面生长速率由小到大为(100)、(102)、(111)、(011)。
The hexanitrohexaazaisowurtzitane/cyclotetramethylenete-tranitramine(CL-20/HMX)co-crystal was prepared by suspension method using nitrate ester plasticized hydroxyl-terminated azide polyether(GAP)binder as solvent.It has been tested by x-ray diffraction(XRD),scanning electron microscope(SEM)and high performance liquid chromatography(HPLC).The model of co-crystal crystal plane-nitrate ester was established by molecular dynamics method,and the binding energy and diffusion coefficient of nitrate ester on the main crystal plane of co-crystal crystal were calculated.The results show that the morphology of the product is different from that of CL-20 and HMX,and is in a flat plate-shaped.HPLC test results show that the molar ratio of product components is n(Cl-20)∶n(HMX)=1.97∶1≈2∶1.XRD test results show that the product is CL-20/HMX co-crystal and the growth rate of co-crystal crystal surface is from small to large(100),(102),(111)and(011).Molecular dynamics simulation results show that the comprehensive effects of nitrate solvent-co-crystal surface interaction,solvent diffusion capacity and interface state lead to the growth rate of co-crystal surface from small to large(100),(102),(111)and(011).
作者
裴宝林
彭松
曹蓉
赵程远
PEI Baolin;PENG Song;CAO Rong;ZHAO Chengyuan(Hubei Inst.of Aerospace Chemotechnology,Xiangyang 441003,China)
出处
《固体火箭技术》
CAS
CSCD
北大核心
2021年第3期357-363,共7页
Journal of Solid Rocket Technology
