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

Autori
Klapotke, Thomas ; Steemann, Xaver ; Sućeska, Muhamed

Izvornik
Propellants, Explosives, Pyrotechnics (0721-3115) 33 (2008), 3; 213-217

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Kemijsko inženjerstvo

POVEZANOST RADA