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Looking for high energy density compounds applicable for propellant among the derivatives of dpo with n3, ono2, and nno2 groups

✍ Scribed by Gui-Xiang Wang; Xue-Dong Gong; Yan Liu; Hong-Chen Du; Xiao-Juan Xu; He-Ming Xiao

Book ID
102306071
Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
197 KB
Volume
32
Category
Article
ISSN
0192-8651

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✦ Synopsis

The derivatives of DPO (2,5-dipicryl-1,3,4-oxadiazole) are optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31G* level. The bond length is focused to primarily predict thermal stability and the pyrolysis mechanism of the title compounds. Detonation properties are evaluated using the modified Kamlet-Jacobs equations based on the calculated densities and heats of formation. It is found that there are good linear relationships between density, detonation velocity, detonation pressure, and the number of azido, nitrate, and nitramine groups. According to the largest exothermic principle, the relative specific impulse is investigated by calculating the enthalpy of combustion (DH comb ) and the total heat capacity (C p,gases ). It is found that the introduction of Γ€ Γ€N 3 , Γ€ Γ€ONO 2 , and Γ€ Γ€NNO 2 groups could increase the specific impulses and II-4, II-5, and III-5 are potential candidates for High Energy Density Materials (HEDMs). The effect of the azido, nitrate, and nitramine groups on the structure and the properties is discussed.

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