Adsorption mechanism and dynamic behavior studies of TCs by the DFT method and MD simulations.

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More nitro groups accord benzenes with higher energy but lower chemical stability. Hexanitrobenzene (HNB) with a fully nitrated structure has stood as the energy peak of organic explosives since 1966, but it is very unstable and even decomposes in moist air. To increase the energy limit and strike a balance between energy and chemical stability, we propose an interval full-nitro-nitroamino cooperative strategy to present a new fully nitrated benzene, 1,3,5-trinitro-2,4,6-trinitroaminobenzene (TNTNB), which was synthesized using an acylation-activation-nitration method. TNTNB exhibits a high density ( d : 1.995 g cm −3 at 173 K, 1.964 g cm −3 at 298 K) and excellent heat of detonation ( Q : 7179 kJ kg −1 ), which significantly exceed those of HNB ( Q : 6993 kJ kg −1 ) and the state-of-the-art explosive CL-20 ( Q : 6534 kJ kg −1 ); thus, TNTNB represents the new energy peak for organic explosives. Compared to HNB, TNTNB also exhibits enhanced chemical stability in water, acids, and bases.

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