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Molecular Dynamics Calculations on the Properties of the Reaction Zone in Liquid Explosive

Published online by Cambridge University Press:  10 February 2011

L Soulard
L Soulard*
Affiliation:
Commissariat à l'Energie Atomique - Vaujours Moronvilliers, BP 7, 77181, Courtry, France
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Abstract

We present the results of molecular dynamics calculations concerning the structure and the thermodynamic state of the reaction zone in the liquid explosive NO under shock sollicitation.We show that the compression of explosive is due to inertial shock followed by endothermic decomposition. Then exothermic reactions occur and cause a slow decreasing of pressure until the end of the reaction zone. Analysis of particle velocities distribution and interatomic forces shows that only a partial equilibrium is reached in the reaction zone. As the relaxation time of particles velocities is very small compared to the characteristic time of chemical reactions, thermal equilibrium is always reached and the various molecular species are isothermal. It is not the case of interparticle forces and pressure in the usual thermodynamic way cannot be defined: the reaction zone is not isobaric. Our conclusion is that an equation of state cannot be defined in the reaction zone.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 418: Symposium GG – Decomposition, Combustion, and Detonation Chemistry of Energetic Materials , 1995 , 293
Copyright
Copyright © Materials Research Society 1996

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References

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