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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 &gt; PBAMO &gt; PGN &gt; 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 &gt; PNIMMO &gt; PBAMO &gt; GAP. In addition, the moldability of TKX-50-based PBXs is obviously improved, the increasing order is PGN &gt; PNIMMO &gt; PBAMO &gt; 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.

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