GAP与3种含能钝感增塑剂共混相容性的分子动力学模拟研究  

Molecular dynamics simulation on compatibility of GAP and three energetic insensitive plasticizer blends

作　　者：赵昱[1] 张晓宏[1] 张伟[1] 齐晓飞[1] 谢五喜[1] 徐洪俊[1] 刘运飞[1] 

机构地区：[1]西安近代化学研究所,西安710065

出　　处：《化工新型材料》2015年第11期185-187,共3页New Chemical Materials

基　　金：燃烧与爆炸技术重点实验室基金项目(9140C350319140C35161)

摘　　要：运用分子动力学方法模拟研究GAP粘合剂与A3、Bu-NENA、TEGDN3种含能钝感增塑剂的相容性。通过计算溶度参数,预测3种增塑剂均可与GAP相容。分析混合能量数据,发现3种增塑剂与GAP的混溶过程均放热,且A3增塑剂最易混溶。径向分布函数表明3种增塑剂依靠氢键、范德华力与GAP粘合剂产生较强的相互作用,A3增塑剂与GAP分子远程范德华作用亦比较明显。Compatibility of three systems of GAP with different plasticizers（A3,Bu-NENA,TEGDN）was simulated by means of molecular dynamics（MD）simulation.It indicated that all three systems were miscible by calculating solubility parameters.It＇s all exothermic when GAP mixed with these plasticizers respectively and A3/GAP released the most heat which suggested the best blending ability between A3 and GAP.By calculating the pair correlation function,the interaction between GAP and plasticizer was clarified including hydrogen bond and strong Van der Waals＇ force.Particularly,remote VDW force existed apparently between A3 and GAP.

关 键 词：分子动力学 GAP 粘合剂 溶度参数 混合能量 径向分布函数 

分 类 号：TQ560.1[化学工程—炸药化工]