基于MD方法的多组分PBX粘结剂优选研究

摘要

为优选高聚物粘结剂,采用分子动力学方法,对HMX/TATB基含少量氟聚物的3组分PBX炸药进行了模拟研究.构建了具有比较意义的3组分模型,在同样条件下分别对HMX和TATB与氟聚物F2314、F2311、VitonA 和F2614的结合能进行了计算,并且对PBX体系总结合能进行了研究,分别求得了系列超分子体系结合能相对大小排序.结果表明,从粘结效果角度综合考虑,F2311可作为该PBX体系优选粘结剂.%From the angle of preferred adhesives, molecular dynamics(MD) method was used to simulate the reciprocity of molecules within the HMXATATB-based three components composite material. The comparative model of three components was constructed. The binding energy of HMX and TATB with polymer F2314、 F2311 、VitonA and F2614 were calculated respectively under the same condition. In addition, the total binding energy of the PBX system was calculated and the order of the binding energy of series supramolecular was obtained. The result indicated that F2311 is an appropriate binder for the PBX in comprehensive consideration of die binding effect