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.

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. [ABSTRACT FROM AUTHOR]