Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation

Ken Ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Adri C.T. Van Duin, William A. Goddard

Research output: Contribution to journalArticlepeer-review

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Abstract

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 l,3,5-trinitro-l,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.

Original languageEnglish (US)
Article number148303
JournalPhysical review letters
Volume99
Issue number14
DOIs
StatePublished - Oct 5 2007

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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