Condensed-phase detonation simulations

Chemical equilibrium methods provide useful predictions of the EOS of detonation processes and the product molecules formed, but no details of the atomistic mechanisms in the detonation are revealed. We now discuss condensed-phase detonation simulations using atomistic modeling techniques to evaluate reaction mechanisms on the microscopic level. 

Gas-phase results provide insight into the reaction pathways for isolated HE molecules however, the absence of the condensed-phase environment is believed to affect reaction pathways strongly. Some key questions related to condensed-phase decomposition are as follows (1) How do the temperature and pressure affect the reaction pathways (2) Are there temperature or pressure-induced phase-transitions that play a role in the reaction pathways that may occur (3) What happens to the reaction profiles in a shock-induced detonation These questions can be answered with condensed-phase simulations, but such simulations would require large-scale reactive chemical systems consisting of thousands of atoms. Here we present results of condensed-phase atomistic simulations, which are pushing the envelope toward reaching the required simulation goal. 

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