Molecular dynamic simulations on TKX-50/RDX cocrystal |
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Affiliation: | 1. School of Environmental and Safety Engineering, North University of China, Taiyuan 030051, Shanxi, China;2. Taiyuan City Public Security Bureau, Taiyuan 030001, Shanxi, China;3. New Technology Applications Institute of Shijiazhuang, Shijiazhuang 050000, Hebei, China;1. School of Chemical and Environmental Engineering, North University of China, Taiyuan 030051, Shanxi, China;2. National Key Laboratory of Applied Physics and Chemistry, Xi’an 710061, Shaanxi, China;1. School of Environment and Safety Engineering, North University of China, Taiyuan 030051, Shanxi, China;2. Xi’an Modern Chemistry Research Institute, Xi’an 710065, Shaanxi China;3. New Technology Applications Institute of Shijiazhuang, Shijiazhuang 050000, Hebei, China |
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Abstract: | Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) is a newly synthesized energetic material with excellent comprehensive properties. Cyclotrimethylenetrinitramine (RDX) is currently one of the most widely used energetic materials in the world. TKX-50 and RDX supercell models and TKX-50/RDX cocrystal model were constructed based on their crystal cell parameters and the formation mechanism of cocrystal, respectively, then they were simulated by molecular dynamics (MD) simulations. The maximum trigger bond (N NO2) length(Lmax), binding energy (Ebind), radial distribution function (RDF), cohesive energy density(CED) and mechanical properties were simulated at different temperatures based on the simulated equilibrium structures of the models. The simulated results indicate that hydrogen bond and van der Waals force interactions exist in the cocrystal system and the hydrogen bonds are mainly derived from the hydrogen atom of TKX-50 with the oxygen or nitrogen atom of RDX. Moreover, TKX-50/RDX cocrystal structure significantly reduces the sensitivity and improves the thermodynamic stability of RDX, and it also shows better mechanical properties than pure TKX-50 and RDX, indicating that it will vastly expand the application scope of the single compound explosives. |
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Keywords: | TKX-50 RDX Cocrystal Molecular dynamics simulations |
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