Molecular dynamics simulation on TKX-50/fluoropolymer

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 (F2311, F2314, F2611 and F2614). 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 F2611 and F2614. The CED values of four HE-polymer are reduced by adding a small number of fluoropolymer, the order of CED is F2611 > F2311 ≈ F2614 > F2314. 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 F2614 > F2314 > F2311 > F2611. 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 F2614 has better overall performances, which provides theoretical reference for the formulation of TKX-50 based HE-polymer.