Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive alpha HMX; A Reactive Molecular Dynamics Study

MA Wood and ACT van Duin and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 885-895 (2014).

DOI: 10.1021/jp406248m

We use molecular dynamics simulations with the reactive potential ReaxFF to investigate the initial reactions and subsequent decomposition in the high-energy-density material alpha-HMX excited thermally and via electric fields at various frequencies. We focus on the role of insult type and strength on the energy increase for initial decomposition and onset of exothermic chemistry. We find both of these energies increase with the increasing rate of energy input and plateau as the processes become athermal for high loading rates. We also find that the energy increase required for exothermic reactions and, to a lesser extent, that for initial chemical reactions depend on the insult type. Decomposition can be induced with relatively weak insults if the appropriate modes are targeted but increasing anharmonicities during heating lead to fast energy transfer and equilibration between modes that limit the effect of loading type.

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