PYX基高聚物粘结炸药界面相互作用及力学性能的分子动力学模拟

本文采用分子动力学(MD)方法，模拟计算了聚氨酯(Estane 5703),三元乙丙橡胶(EPDM),氟聚物(F2311)三种高聚物分子分别与2,6-双(苦氨基)-3,5-二硝基吡啶(PYX)(011)晶面构建的高聚物粘结炸药(PBXs)体系的结合能，内聚能密度，径向分布函数以及力学性能.结果表明，Estane 5703与PYX(011)晶面之间相互作用最强；不同粘结剂与晶体之间的内聚能密度大小顺序为PYX/F2311> PYX/Estane 5703> PYX/EPDM;径向分布函数分析可知PYX(011)晶面与高聚物分子间的相互作用主要为静电相互作用；添加3种粘结剂后PBX体系的拉伸强度和断裂强度都得到了改善，而除了F2311外，加入另外两种粘结剂后，提高了PBX体系的抗剪切应变能力.

Molecular dynamics simulation of interface interaction and mechanical properties of PYX-based polymer bonded explosives(PBX)

In this paper, molecular dynamics (MD) method was used to simulate the binding energy, cohesive energy density, radial distribution function and mechanical properties of the polymer bonded explosives (PBXs) systems constructed by polyurethane (Estane 5703), Ethylene-Propylene-DieneMonomer (EPDM), fluoropolymer (F2311) and 2,6-dipicrylamino-3,5- dinitropyridine (PYX)(011) crystal face. The results showed that the interaction between Estane 5703 and PYX(011) is the strongest. The order of cohesive energy density between different binders and crystals is PYX/F2311 > PYX/Estane 5703 > PYX/EPDM. The radial distribution function analysis showed that the interaction between PYX(011) crystal face and polymer molecules is mainly electrostatic interaction. After adding three kinds of binders, the tensile strength and breaking strength of the PBX system are improved. In addition to F2311, the addition of two other binders improves the shear strain resistance of PBX system.