The force-field derivation and atomistic simulation of HMX-fluoropolymer mixture explosives

We get ab initio-based force field between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and fluoropolymer. The HMX is a high-energy explosive, and fluoropolymer is a binder. By using this force field, the mechanical properties of mixture explosives are investigated. Nine kinds of polymers are considered: polyvinylidene fluoride, polychlorotrifluoroethene, polytetrafluoroethene, polyhexafluoropropene, F2311, F2312, F2313, F2314, and Viton-A. The deformation processes of explosives are simulated, the structure evolution and energy variation are calculated, and the coating and plasticizing properties of binders to HMX are obtained.