Journal
PHYSICAL REVIEW LETTERS
Volume 99, Issue 14, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.99.148303
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Mechanical stimuli in energetic materials initiate chemical reactions at shock fronts prior to detonation. Shock sensitivity measurements provide widely varying results, and quantum-mechanical calculations are unable to handle systems large enough to describe shock structure. Recent developments in reactive force-field molecular dynamics (REAXFF-MD) combined with advances in parallel computing have paved the way to accurately simulate reaction pathways along with the structure of shock fronts. Our multimillion-atom REAXFF-MD simulations of 1,3,5-trinitro-1,3,5-triazine (RDX) reveal that detonation is preceded by a transition from a diffuse shock front with well-ordered molecular dipoles behind it to a disordered dipole distribution behind a sharp front.
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