Molecular dynamics simulation on TKX-50/fluoropolymer

Abstract

Abstract Molecular dynamics were used to study dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) and TKX-50 based high-energy mixed explosives (HE) with fluoropolymers ( F 2311 , F 2314 , F 2611 and F 2614 ). The binding energies, radial distribution functions, cohesive energy density (CED), mechanical properties and detonation properties have been simulated. The simulated results show that TKX-50 based HE-polymer formed by adding fluoropolymer to the (100) surface of TKX-50 has excellent thermodynamic stability, especially F 2611 and F 2614 . The CED values of four HE-polymer are reduced by adding a small number of fluoropolymer, the order of CED is F 2611 > F 2311 ≈ F 2614 > F 2314 . The calculated results show that the stiffness of four HE-polymer is weakened and the elasticity is enhanced, the order of mechanical properties of four HE-polymer is F 2614 > F 2314 > F 2311 > F 2611 . The calculated detonation velocity ( D ) and detonation pressure ( P ) of four HE-polymers reduce a little, and still keep their high values. TKX-50 based HE-polymer of F 2614 has better overall performances, which provides theoretical reference for the formulation of TKX-50 based HE-polymer.