ε－CL －20／F2311 PBXs 力学性能和结合能的分子动力学模拟

摘要

Molecular simulation was applied to investigate the effects of polymer concentration and temperature on mechanical properties and binding energies of polymer bonded explosives ( PBXs) which were made from the well-known high energy density compound Hexanitrohexaazaisourzitane (ε-CL-20 ) as a base and F2311 as a binder.The results show that when the polymer is added to base explosive, its elastic modulus are reduced, which suggests the reduction in rigidity of PBX and the enhancement of elasticity.In other words, its mechanical properties are improved.The results also show that to a certain extent the binding energies between ε-CL-20 and polymer change from positive to negative with the enhancement of polymer concentration, but change slightly with the increase of temperature.%本文应用分子动力学（ MD）模拟方法，研究高能量密度化合物六硝基六氮杂异伍兹烷（ε－CL－20）与常用高聚物粘结剂F2311所构成的CL－20／F2311高聚物粘结炸药（ PBXs）的力学性能和结合能随温度和高聚物浓度而变化的规律。结果表明，添加高聚物于主体炸药中，使其弹性模量减小，表明刚性减小，弹性增大，机械力学性能大为改善；在一定范围内，随高聚物F2311在PBXs中浓度的增加，体系结合能从正值变为负值，而随温度升高，体系的结合能变化不是很明显。