Simulative Calculation on Mechanical Property, Binding Energy and Detonation Property of TATB/Fluorine-polymer PBX

摘要

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