Molecular Dynamics Simulation on TKX-50 Based Explosives

Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) is a novel high-energy explosive which has superior overall performances. 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), particularly ε-CL-20, is one of the outstanding high-energy explosives lately. 3,4-Bis (3-nitrofurazan-4-yl) furoxan (DNTF) is a newly energetic explosive with higher density and lower melting point. Molecular dynamics simulations were used to research the compatibility and mechanical properties of TKX-50 with εCL-20 and DNTF. The results of binding energy (ΔEbind) and radial distribution function (RDF) show that the compatibility between TKX-50 and ε-CL-20 is better than that of DNTF. Moreover, hydrogen bonds and van der Waals forces consist in TKX-50/ε-CL-20 and TKX-50/DNTF systems. The cohesive energy density (CED) of two blend systems was analyzed and the blend structure can drop the sensitivity of ε-CL-20 and DNTF and increase their thermal stability. Additionally, compared with the TKX-50, the engineering modulus of two blending system are reduced to different extents, while the value of K/G, C12-C44 andγis opposite, indicating that the blend structure can improve the mechanical properties of TKX-50.

Keywords: Molecular Dynamics; Dihydroxylammonium 5,5' -Bistetrazole-1,1'-Diolate (TKX-50); Compatibility; Mechanical Properties.