Initial decomposition of the condensed-phase β-HMX under shock waves: molecular dynamics simulations.


We have performed quantum-based multiscale simulations to study the initial chemical processes of condensed-phase octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under shock wave loading. A self-consistent charge density-functional tight-binding (SCC-DFTB) method was employed. The results show that the initial decomposition of shocked HMX is… (More)
DOI: 10.1021/jp309120t

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