Molecular Dynamics Simulations of a Hexanitrohexaazaisowurtzitane/4‐Amino‐3,7‐dinitro‐ [1,2,4]triazolo[5,1‐c] [1,2,4]triazine Cocrystal

Abstract

Cocrystal is considered an effective way to improve the performance of energetic materials and might be used to solve the contradiction between the energy density and safety. In this paper, hexanitrohexaazaisowurtzitane (CL‐20) and 4amino‐3,7‐dinitro‐[1,2,4]triazolo[5,1‐c] [1,2,4]triazine (TTX) are modeled, and the cocrystal structure of hexanitrohexaazaisowurtzitane/4‐Amino‐3,7‐dinitro‐ [1,2,4]triazolo[5,1‐c] [1,2,4]triazine (CL‐20/TTX) is simulated by molecular dynamics. Based on the model equilibrium, this paper demonstrates a strong intermolecular interaction between CL‐20 and TTX with the generation of hydrogen bonds by simulating the binding energy, radial distribution function (RDF) and X‐ray powder diffraction (XRD) of CL‐20/TTX. All the above characterizations could prove that a new type of cocrystal structure may exist between CL‐20 and TTX, i. e., CL‐20/TTX is a new type of cocrystal material. The cohesive energy density (CED), trigger bond length and mechanical properties between the two are also simulated in this paper, and it is concluded that this cocrystal structure could greatly improve not only the high sensitivity defects of CL‐20, but also the mechanical properties of CL‐20 and TTX. The simulation of the CL‐20/TTX cocrystal structure in this paper could provide a reference for the screening of CL‐20 cocrystal and provide guidance for future experimental preparation.