TITLE

Shock decomposition of nitromethane

AUTHOR(S)
Hablot, O.; Soulard, L.
PUB. DATE
April 2000
SOURCE
AIP Conference Proceedings;2000, Vol. 505 Issue 1, p857
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The reaction mechanisms occuring in the shock front vicinity are decisive for ignition of energetic compounds, so we decided to study the initial steps of the shock decomposition of nitromethane. The reaction pathways are calculated using ab initio quantum chemistry methods with wich we explore unimolecular reactions. The potential energy surface (P.E.S.) resulting from these calculations are introduced in a classical molecular dynamics code wich is used to propate a shock in a material. Two cases are considered: The first one at a pressure near ignition pressure (6.2 GPa) and the second a higher pressure (23 and 73 GPa). The results indicate that no or few one order decomposition unfold in the shock front vicinity (during the simulation time in order of 10[SUP-12]s). Therefore, we perform thermal decomposition simulation to separate temperature and pressure effects.
ACCESSION #
5985382

 

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