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Looking for high energy density compounds applicable for propellant among the derivatives of dpo with n 3 , ono 2 , and nno 2 groups
Author(s) -
Wang GuiXiang,
Gong XueDong,
Liu Yan,
Du HongChen,
Xu XiaoJuan,
Xiao HeMing
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21679
Subject(s) - detonation , detonation velocity , standard enthalpy of formation , chemistry , propellant , exothermic reaction , specific impulse , combustion , thermodynamics , density functional theory , enthalpy , computational chemistry , energetic material , heat capacity , thermal stability , explosive material , organic chemistry , physics
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 (Δ H comb ) and the total heat capacity ( C p,gases ). It is found that the introduction of N 3 , ONO 2 , and 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. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011.