Systematic Study of the Reaction Kinetics for HMX

Y Long and J Chen, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 4073-4082 (2015).

DOI: 10.1021/jp509144v

The reaction process of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) in wide temperature and pressure ranges is simulated by molecular dynamics. A set of postprocessing programs is written to evaluate the intermediate molecules and chemical reactions. On the basis of these evaluations, the reaction rates, reactive Hugoniot curves, and detonation wave profile are calculated. The detonation velocity and detonation pressure are determined as 9984 m/s and 38.3349 GPa, in agreement with the experimental results, 9110 m/s and 39.5 GPa. The width of the reaction zone is 10 mu m, and the main products are N-2, H2O, and CO2. We find some molecules play an important role in intermediate reactions but are not exhibited in final products, such as N2O2, N2O5, and C3H3N3.

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