The B3LYP/6-311++G(2df,2p) density functional theory (DFT) method was used to investigate molecular geometry and thermodynamic properties of RDX and RDX derivatives containing Al and B metals. The detonation velocity (D) and detonation pressure (P), estimated by using Kamlet–Jacobs and in literature equations, respectively. Total energies (Et), frontier orbital energy (EHOMO, ELOMO), energy gap (ΔELUMO–HOMO) and theoretical molecular density (ρ) were calculated with Spartan 14 software package program. It was shown that the presence of aluminum and boron atoms affects the good thermal stabilities. The results show that the composite RDX-Al, RDX-B derivatives have higher detonation performance and higher density than RDX. RDX-Al derivatives appeared to be superior to RDX-B mixtures in terms of these parameters. These results provide information on the moleculer design of new energetic materials.
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