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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。
In order to investigate the extent and nature of the interaction between novel GAP propellants and solid fillers, the effects of poly azide glycidyl ether (GAP) and GAP with 3-propargyl-5,5-dimethylhexine (PDMH) (GAP_PDMH) with RDX, HMX and AP respectively. Using molecular modeling software Materials Studio, the interaction energies and radial distribution functions of these systems were calculated by molecular dynamics simulation. The calculation results show that the interaction in the above system belongs to the nonvalent bond such as van der Waal's force and electrostatic force. The interaction between GAP_PDMH and RDX, HMX and AP is stronger than the interaction between GAP and them. The main reason is GAP_PDMH On the newly added triazole group, there is a strong interaction between the hydantoin groups and the atoms on RDX, HMX and AP. The results of the radial distribution function confirm that there are strong hydrogen bonds between some atoms and strong van der Waals interactions among other atoms. GAP_PDMH is applied to GAP propellants. The experimental results show that the tensile strength and elongation increase greatly. It is proved that the above molecular simulation results are correct and can provide reference for the research of novel GAP propellants.