中性聚合物键合剂与奥克托今的界面作用

摘要

为研究中性聚合物键合剂(NPBA)与奥克托今(HMX)键合作用的实质,进行NPBA的分子设计,采用分子动力学模拟方法研究了NPBA与HMX的界面作用.在此基础上,用动态接触角测量仪和表面-界面张力仪测试NPBA与HMX的粘附功和界面张力,在硝酸酯增塑聚醚推进剂中考察了NPBA的应用效果.研究结果表明:3种NPBA与HMX界面分子间存在范德华力和氢键作用力;在NPBA分子上用-COOCH2CH2OH基团取代-COOCH3基团,或增加-CN基团数量,整体上增强了NPBA与HMX晶体的界面作用力,提高了推进剂的强度.%In order to explore the interfacial interaction mechanisms of neutral polymeric bonding agent (NPBA) and HMX,which is important for molecular design of NPBA,their interfacial bonding is evaluated by using molecular dynamics simulation.The interfacial tension and the work of adhesion between NPBA and HMX are measured by means of the dynamic contact angle meter and tension meter.The results show that the H-bond and van der Waals force could be formed on the interface among three kinds of NPBA molecules and HMX crystals.In general,the NPBA with —COOCH3 group has higher interfacial bonding than that containing-COOCH2CH2OH group.With the increase in-CN content in NPBA,the interfacial bonding increases as well,resulting in the enhanced tensile strength of the corresponding propellants.