Simulative calculation of mechanical property, binding energy and detonation property of TATB/fluorine-polymer PBX

Molecular dynamics (MD) method was used to simulate 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) coated with fluorine containing polymers. The mechanical properties and binding energies of PBXs were obtained. It was found that when the number of chain monomers of fluorine containing polymers was the same, the elasticity of TATB/F-2314 was increased more greatly than others and the binding energy of TATB/F-2311 was the largest among four PBXs. Detonation heat and velocity of such four PBXs were calculated according to theoretical and empirical formulas. The results show that the order of detonation heat is TATB > TATB/PVDF > TATB/F-2311 > TATB/ F-2314 > TATB/PCTFE while the order of detonation velocity is TATB/PVDF < TATB/F-2311 < TATB/F-2314 < TATB/PCTFE < TATB.