GAP接枝海因与推进剂组分相互作用的分子模拟

Molecular dynamics simulation of interaction between GAP grafted hydantoin and solid oxidizers in for GAP propellant

关键词:  聚叠氮缩水甘油醚  键合剂  分子动力学  界面相互作用  力学性能

Key words:  GAP  Bonding agent  Molecular dynamics  Interfacial interaction  Mechanical properties

摘要:

为了研究GAP推进剂新型键合剂与固体填料相互作用的程度和实质,针对聚叠氮缩水甘油醚(GAP)和GAP与3-炔丙基-5,5-二甲基海因(PDMH)的反应产物(GAP_PDMH)分别与RDX,HMX,AP构成的模型体系,利用分子模拟软件Materials Studio,通过分子动力学模拟,计算了上述各个体系的相互作用能和径向分布函数。计算结果表明,上述体系中的相互作用属于范德华力和静电力等非价键作用,GAP_PDMH与RDX,HMX,AP之间的相互作用强于GAP与它们之间的相互作用,其主要原因是GAP_PDMH上新增的三唑基团、海因基团与RDX,HMX,AP上的原子之间存在较强的相互作用力。径向分布函数的结果证实了某些原子之间存在着较强的氢键作用,而另一些原子之间有较强的范德华作用。GAP_PDMH应用于GAP推进剂,实验结果显示抗拉强度和延伸率大幅度提高,证明上述分子模拟的结果正确,可以为GAP推进剂新型键合剂的研究提供参考。

Abstract:

Model systems of GAP/RDX,HMX,AP and GAP_PDMH/RDX,HMX,AP were established in order to explore the degree of interaction and essence of between bonding agent and solid fillers.In the software of molecular dynamics materials studio,the interaction energetic and radial distribution functions of all systems were calculated by molecular dynamics simulation.The results showed that the interactions of the above systems were Van der Waals force and static force and the interaction between GAP_PDMH and RDX,HMX,AP was stronger than GAP.The reason was the interaction force between the new groups in GAP_PDMH and the atoms in RDX,HMX or AP.Radial distribution functions were verified that there was hydrogen bond between some atoms and there was van der Waals force between some other atoms.In addition,the tensile strength and percentage elongation were improved notebly by adding GAP_PDMH.It shows that the molecular dynamics simulation was correct and it provide reference for the research of bonding agent in GAP propellant.