Molecular dynamics simulations of dihydroxylammonium 5,5’- bistetrazole-1,1’-diolate (TKX-50) and TKX-50-based PBXs with four energetic binders

Four energetic binders, polyglycidyl nitrate (PGN), poly (3-nitratomethyl-3-methyloxetane) (PNIMMO), poly(bis(azidomethyl)oxetane) (PBAMO) and glycidyl azide polymer (GAP) were respectively mixed with dihydroxylammonium 5,5’-bistetrazole-1,1’-diolate (TKX-50), forming TKX-50 based polymer bonded explosives (PBXs). Interfacial forces (binding energies) under different temperatures, mechanical properties (tensile modulus, bulk modulus, shear modulus and Poisson’s ratio) and moldability of TKX-50-based PBXs were investigated by employing molecular dynamics (MD) simulation, the energy characteristics of TKX-50 based PBXs were calculated by C-J (Chapman-Jouguet) detonated theory. Results show that temperature has little effect on the binding energies, but the binding energies between every energetic binder and each surface of TKX-50 are different and the order of combined ability between four energetic binders and TKX-50 decrease as follows: PNIMMO > PBAMO > PGN > GAP. Compared with TKX-50, the addition of four energetic binders all make the rigidity of TKX-50 based PBXs decrease and the plasticity improve, the plastic ability rank in order of PNIMMO > PGN > GAP > PBAMO. What’s more, the moldability of TKX-50 based PBXs is obviously improved, the increasing order is PGN > PNIMMO > PBAMO > GAP. Finally, the detonation performances indicate that compared with common binder, the addition of the energetic binder makes TKX-50-based PBXs have higher energy under the same condition.