Dft investigation of a high energy density polynitro compound, 2,2’-Bis(trinitromethyl)-5,5’-azo-1,2,3,4- tetrazole

• Autorzy: Lin H. , Zhu S. G. , Chen P. Y. , Li K. , Li H. Z. , Peng X. H.
• Języki publikacji: EN

Abstrakty

EN

A novel polynitro compound, 2,2’-bis(trinitromethyl)-5,5’-azo- 1,2,3,4-tetrazole, was designed and investigated at the DFT-B3LYP/6-31G(d) level. Its properties, such as electronic structure, IR spectrum, heat of formation, thermodynamic properties and crystal structure, were predicted. This compound is most likely to crystallize in the P21 space group, and the corresponding cell parameters are Z = 2, a = 5.46 Å, b = 9.72 Å, c = 14.05 Å, α = 90°, β = 90°, γ = 90°. In addition, the detonation velocity and pressure were also estimated by using the empirical Kamlet-Jacobs equations, and were predicted to be 8.28 km/s and 31.61 GPa respectively. The oxygen balance of this compound is +13.79%, which indicates that it could serve as an oxidizer. Bond dissociation energy calculations show that the C(13)-N(21)O2 and C(14)-N(30)O2 bonds are the locations of thermal decomposition and that this compounds meets the thermal stability requirements as an exploitable explosive. Keywords: polynitro, electronic structure, thermodynamic properties, crystal structure, detonation performance, stability.

Słowa kluczowe

EN

polynitro; electronic structure; thermodynamic properties; crystal structure; detonation performance; stability

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2013
• Tom: Vol. 10, no. 3
• Strony: 325--338
• Opis fizyczny: Bibliogr. 40 poz., rys., tab.

Twórcy

autor

Lin H.

• School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, 210094, China

autor

Zhu S. G.

• School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, 210094, China

autor

Chen P. Y.

• School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, 210094, China

autor

Li K.

• School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, 210094, China

autor

Li H. Z.

• Institute of Chemical Materials, Chinese Academy of Engineering Physics, Mianyang, Sichuan, 621900, China

autor

Peng X. H.

• School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, 210094, China

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