Title: Detonation Velocities and Pressures, and their Relationships with Electric Spark Sensitivities for Nitramines
Abstract: Abstract 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.
Publication Year: 2006
Publication Date: 2006-04-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 54
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