A Molecular Dynamics Study of Relaxation Processes at a Detonation Wave Front

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Abstract

Energy relaxation processes at a detonation wave front are studied with use of the molecular dynamics method. The model system is a hard disk system which undergoes an exothermic isomerization reaction A + S ⇄ B + S + ΔQ, where ΔQ is a reaction heat. Computations are performed for several values of the molar fraction of each species. Almost all the chemical energy of A particles is released when the detonation wave front passes. It is found that this relaxation process is composed of two kinds of time regions; one is a rapid decay process caused by non-correlated reactive collisions and the other a slow relaxation by the thermodynamic relaxation and/or the cage effect of particles.

Original languageEnglish
Pages (from-to)2955-2965
Number of pages11
Journaljournal of the physical society of japan
Volume57
Issue number9
DOIs
Publication statusPublished - 1988 Jan 1
Externally publishedYes

Keywords

  • chemical reaction
  • computer experiment
  • detonation
  • exothermic reaction
  • hard disk system
  • molecular dynamics

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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