Coupled thermal and electromagnetic induced decomposition in the molecular explosive αhMX; A reactive molecular dynamics study

Mitchell A. Wood, Adri C.T. Van Duin, Alejandro Strachan

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

We use molecular dynamics simulations with the reactive potential ReaxFF to investigate the initial reactions and subsequent decomposition in the high-energy-density material α-HMX excited thermally and via electric fields at various frequencies. We focus on the role of insult type and strength on the energy increase for initial decomposition and onset of exothermic chemistry. We find both of these energies increase with the increasing rate of energy input and plateau as the processes become athermal for high loading rates. We also find that the energy increase required for exothermic reactions and, to a lesser extent, that for initial chemical reactions depend on the insult type. Decomposition can be induced with relatively weak insults if the appropriate modes are targeted but increasing anharmonicities during heating lead to fast energy transfer and equilibration between modes that limit the effect of loading type.

Original languageEnglish (US)
Pages (from-to)885-895
Number of pages11
JournalJournal of Physical Chemistry A
Volume118
Issue number5
DOIs
StatePublished - Feb 6 2014

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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