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A Kinetic Formulation of Reacting Molecular Dynamics

[+] Author Affiliations
Joseph L. Bass, Eric P. Fahrenthold

University of Texas, Austin, TX

Paper No. IMECE2016-65451, pp. V009T12A035; 8 pages
doi:10.1115/IMECE2016-65451
From:
  • ASME 2016 International Mechanical Engineering Congress and Exposition
  • Volume 9: Mechanics of Solids, Structures and Fluids; NDE, Diagnosis, and Prognosis
  • Phoenix, Arizona, USA, November 11–17, 2016
  • Conference Sponsors: ASME
  • ISBN: 978-0-7918-5063-3
  • Copyright © 2016 by ASME

abstract

Macroscale, mesoscale, and ab initio models of reacting shock physics are based, in their most general forms, on rate law descriptions of the chemical processes of interest. Reacting molecular dynamics simulations, by contrast, typically employ potential functions to model chemical reactions. An alternative reacting molecular dynamics formulation, employing nonholonomic Hamiltonian methods, models bonding-debonding as a kinetic process. Simulation results using this method are compared with experiment, for energy release and detonation products in HMX. The molecular dynamics simulations may be used to develop a macroscale, adiabatic model of the detonation chemistry.

Copyright © 2016 by ASME

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