title: Microscopic approaches to liquid nitromethane detonation properties.
abstract: In this paper, thermodynamic and chemical properties of nitromethane are investigated using microscopic simulations. The Hugoniot curve of the inert explosive is computed using Monte Carlo simulations with a modified version of the adaptative Erpenbeck equation of state and a recently developed intermolecular potential. Molecular dynamic simulations of nitromethane decomposition have been performed using a reactive potential, allowing the calculation of kinetic rate constants and activation energies. Finally, the Crussard curve of detonation products as well as thermodynamic properties at the Chapman-Jouguet (CJ) point are computed using reactive ensemble Monte Carlo simulations. Results are in good agreement with both thermochemical calculations and experimental measurements.
authors: CEA, Centre DAM - Ile de France, Département de Physique Théorique et Appliquée, Bruyères-le-Chatel, 91297 Arpajon Cedex, France.
authors: Anaïs
authors: A
authors: Hervouët
authors: Nicolas
authors: N
authors: Desbiens
authors: Emeric
authors: E
authors: Bourasseau
authors: Jean-Bernard
authors: JB
authors: Maillet