Synthesis, molecular dynamic simulation, and density functional theory insight into the cocrystal explosive of 2,4,6-trinitrotoluene/1,3,5-trinitrobenzene

This paper reports the experimental and theoretical studies of the synthesis and behavior of a cocrystal energetic material 2,4,6-trinitrotoluene/1,3,5-trinitrobenzene (TNT/TNB). The performance tests show that this material is more powerful and less sensitive than TNT and TNB. A molecular dynamic simulation is conducted for the cocrystal TNT/TNB by using a COMPASS force field with an NPT ensemble. The density function theory is applied to investigate the band structure and the density of states for various pressures and temperatures. The results show that the TNT/TNB crystal is sensitive to pressures in the interval of 35–50 GPa, and the melting temperature of the crystal is around $\approx$ 320 K, which agrees well with experimental results. The Hirshfeld analysis is carried out to ascertain weak interactions and associated two-dimensional fingerprint plots. The crystal packing is demonstrated to be ensured by H$\cdots$O, C$\cdots$O и O$\cdots$O contacts.