Abstract
A series of new high-energy insensitive compounds were designed based on 1,3,5-trinitro-1,3,5-triazinane (RDX) skeleton through incorporating -N(NO2)-CH2-N(NO2)-, -N(NH2)-, -N(NO2)-, and -O- linkages. Then, their electronic structures, heats of formation, detonation properties, and impact sensitivities were analyzed and predicted using DFT. The types of intermolecular interactions between their bimolecular assemble were analyzed. The thermal decomposition of one compound with excellent performance was studied through ab initio molecular dynamics simulations. All the designed compounds exhibit excellent detonation properties superior to 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), and lower impact sensitivity than CL-20. Thus, they may be viewed as promising candidates for high energy density compounds. Overall, our design strategy that the construction of bicyclic or cage compounds based on the RDX framework through incorporating the intermolecular linkages is very beneficial for developing novel energetic compounds with excellent detonation performance and low sensitivity.
Highlights
Energetic materials (EMs) are imperative parts in numerous areas due to their high energy
A huge challenge is that the high energy and low sensitivity of EMs are mutually conditioned
In order to better understand the initial decomposition, the bond dissociation energy (BDE) of these initial reactions were further analyzed by density functional theory (DFT) calculations
Summary
Energetic materials (EMs) are imperative parts in numerous areas due to their high energy. Seven novel high energy compounds (Figure 2) were designed using a new strategy. Four new cage compounds were produced by adding -N(NH2)-, -N(NO2)-, and -O- linkages to connect the C atoms within the molecular structure of the bicyclic compounds. -N(NH2)-, -N(NO2)-, and -O- linkages to connect the C atoms within the molecular stru ture of the bicyclic compounds Their electronic structures, heats ooff18formati (HOFs), energetic properties, OBs, and impact sensitivities of the designed compoun were studied carefully using density functional theory (DFT).
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