A Molecular Dynamics Study of Detonation. 2. The Reaction Mechanism.
Final rept. Jan 94-Jul 95,
ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD
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In this work, we investigate mechanisms of chemical reactions that sustain an unsupported detonation. The chemical model of an energetic crystal used in this study consists of heteronuclear diatomic molecules that, at ambient pressure, dissociate endothermically. Subsequent association of the products to form homonuclear diatomic molecules provides the energy release that sustains the detonation. A many body interaction is used to simulate changes in the electronic bonding as a function of local atomic environment The consequence of the many body interaction in this model is that the intramolecular bond is weakened with increasing density. The mechanism of reaction for this model was extracted by investigating the details of the molecular properties in the reaction zone with two dimensional molecular dynamics. The mechanism for initiation of reaction in this model is pressure induced atomization. There was no evidence of excitation of vibrational modes to dissociative states. This particular result is directly attributable to the functional form and choice of parameters for this model, but might also have more general applicability.
- Combustion and Ignition