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Development of new energetic salts is the key factor in replacing low performance compounds in conventional formulations of high explosives as well as propellants. Ten salts based on the nitroformate anion and various nitrogen-rich cations were designed and their geometric optimizations carried out using the density functional method. With reasonable oxygen balance (from −36 % to 0 %), heats...
Six nitramines (N1–6) were designed with all possible arrangements of N–NO2 groups on a cyclic skeleton and structural optimization was performed using the density functional theory (DFT). We observed that all nitramines have high positive heats of formation proportionate to the number of N−NO2 groups in their molecular structure. Among the designed nitramines, N5 and N6 have crystal densities of...
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