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Detonation Velocities and Pressures, and their Relationships with Electric Spark Sensitivities for Nitramines
Author(s) -
Wang GuiXiang,
Xiao HeMing,
Xu XiaoJuan,
Ju XueHai
Publication year - 2006
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.200600016
Subject(s) - detonation , explosive material , detonation velocity , standard enthalpy of formation , chemistry , sensitivity (control systems) , thermodynamics , molar volume , logarithm , monte carlo method , computational chemistry , basis (linear algebra) , spark (programming language) , physics , organic chemistry , mathematics , mathematical analysis , programming language , statistics , geometry , electronic engineering , computer science , engineering
The DFT‐B3LYP method, with basis set 6–31G*, is employed to optimize molecular geometries and electronic structures of eighteen nitramines. The averaged molar volume ( V ) and theoretical density ( ρ ) are estimated using the Monte‐Carlo method based on 0.001 electrons/bohr 3 density space. Subsequently, the detonation velocity ( D ) and pressure ( P ) of the explosives are estimated by using the Kamlet‐Jacobs equation on the basis of the theoretical density and heat of formation ( Δ f H ), which is calculated using the PM3 method. The reliability of this theoretical method and results are tested by comparing the theoretical values of ρ and D with the experimental or referenced values. The theoretical values of D and P are compared with the experimental values of electric spark sensitivity ( E ES ). It is found that for the compounds with metylenenitramine units (CH 2 N(NO 2 )) in their molecules (such as ORDX, AcAn and HMX) or with the better symmetrical cyclic nitramines but excluding metylenenitramine units (such as DNDC and TNAD), there is a excellent linear relationship between the square of detonation velocity ( D 2 ) or the logarithm of detonation pressure (lg P ) and electric spark sensitivity ( E ES ). This suggests that in the molecular design of energetic materials, such a theoretical approach can be used to predict their E ES values, which have been proven to be difficult to predict quantitatively or to synthesize.