Table 6.
EXPLO5-calculated explosion parameters for compounds 1–4 (TNT as reference), including oxygen balance (OB), steady state detonation velocity (DCJ), pressure (PCJ), and temperature (TCJ), heat of detonation (ΔHd), and Gurney velocity (G)
| Compound | OB | DCJ (km/s) | PCJ (GPa) | TCJ (K) | ΔHd (kJ/mol) | G (km/s) |
|---|---|---|---|---|---|---|
| 1 | −97.5 | 6.894 | 17.3 | 2975 | 4.821 | 2.326 |
| 2 | −106.4 | 6.761 | 16.3 | 2827 | 4.700 | 2.279 |
| 3 | −114.8 | 6.556 | 14.9 | 2713 | 4.688 | 2.180 |
| 4 | −122.5 | 6.493 | 14.3 | 2600 | 4.665 | 2.104 |
| TNT | −74.0 | 6.941 | 18.8 | 3227 | 4.576 | 2.368 |
Discrepancy among calculated and experimental properties are <1% (<3% for G) for the TNT reference compound.