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 simulation, the energy characteristics of TKX-50-based PBXs were calculated by Chapman-Jouguet (C-J) 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 makes the rigidity of TKX-50-based PBXs decrease and the plasticity improve, the plastic ability rank is in the order of PGN > PNIMMO > PBAMO > GAP. In addition, 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.