Molecular dynamics simulation of mechanical properties of TATB/fluorine-polymer PBXs along different surfaces

摘要

The mechanical properties of PBXs composed of the well-known insensitive explosive TATB (1,3,5-Triamino-2,4,6-trinitrobenzene) crystal and four kinds of typical fluorine-polymers, i.e. poly (vinylidene difluoride) (PVDF), polychlorotrifluoroethylene (PCTFE), fluorine rubber (F_(2311)) and fluorine resin (F_(2314)) individually, have been simulated by molecular dynamics (MD) method. The results show that the mechanical properties of TATB can be effectively improved by blending with a small amount of fluorine-polymers. Different mechanical properties of PBXs are obtained by putting fluorine-polymer binders parallel to different crystalline surfaces. The whole effect of improving mechanical properties is found to be (010)≈(100) >(001).