Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals.

Authors : Nilgün ŞEN, Bayram YÜKSEL

Pages : 657-668

Doi:10.18596/jotcsa.287301

View : 13 | Download : 4

Publication Date : 2017-01-08

Article Type : Research Paper

Abstract :The B3LYP/6-311++Ginsert ignore into journalissuearticles values(2df,2p); density functional theory insert ignore into journalissuearticles values(DFT); method was used to investigate molecular geometry and thermodynamic properties of RDX and RDX derivatives containing Al and B metals. The detonation velocity insert ignore into journalissuearticles values(D); and detonation pressure insert ignore into journalissuearticles values(P);, estimated by using Kamlet–Jacobs and in literature equations, respectively. Total energies insert ignore into journalissuearticles values(E t );, frontier orbital energy insert ignore into journalissuearticles values(E HOMO , E LOMO );, energy gap insert ignore into journalissuearticles values(ΔE LUMO–HOMO ); and theoretical molecular density insert ignore into journalissuearticles values(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.
Keywords : DFT calculations, detonation performance, aluminum and boron, RDX