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Computed Thermodynamic and Explosive Properties of 1-Azido-2-nitro-azapropane (ANAP) (CROSBI ID 143253)

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Klapotke, Thomas ; Steemann, Xaver ; Sućeska, Muhamed Computed Thermodynamic and Explosive Properties of 1-Azido-2-nitro-azapropane (ANAP) // Propellants, explosives, pyrotechnics, 33 (2008), 3; 213-217

Podaci o odgovornosti

Klapotke, Thomas ; Steemann, Xaver ; Sućeska, Muhamed

engleski

Computed Thermodynamic and Explosive Properties of 1-Azido-2-nitro-azapropane (ANAP)

Some thermodynamic and explosive properties of the recently reported 1-azido-2-nitro-2-azapropane (ANAP) have been determined in a combined computational ab initio (MP2/aug-cc-pVDZ) and EXPLO 5 (Becker-Kistiakowsky-Wilson´s equation of state, BKW EOS) study. The enthalpy of formation ANAP in the liquid phase was calculated to be Δ fH°, ANAP(l) = -297.1 kJ/mol. The heat of detonation (Qv), the detonation pressure (P) and the detonation velocity of ANAP were calculated to be Qv = -6088 kJ/kg, P = 23, 8 GPa, D = 8033 m/s. A mixture of ANAP and tetranitromethane (TNM) was investigated in an attempt to tailor the impact sensitivity of ANAP, but results obtained indicate that the mixture is almost as sensitive as pure ANAP. On the other hand ANAP and TNM were found to be chemically compatible (^1H, ^13C, ^14N NMR ; DSC) and a 1:1 mixture (by weight) of both components was calculated to have superior explosive properties than either of the individual components: Qv = -6448 kJ/kg, P = 27.0 GPa, D = 8284 m/s.

1-azido-2-nitro-azapropane; detonation parameters; EXPLO 5; tetranitromethane; thermodynamic properties

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Podaci o izdanju

33 (3)

2008.

213-217

objavljeno

0721-3115

Povezanost rada

Kemija, Kemijsko inženjerstvo

Indeksiranost