Microscopic Approaches to Liquid Nitromethane Detonation Properties

• Published in: The journal of physical chemistry. B Vol. 112; no. 16; pp. 5070 - 5078
• Main Authors: Hervouët, Anaïs, Desbiens, Nicolas, Bourasseau, Emeric, Maillet, Jean-Bernard
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 24-04-2008
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/jp077250n

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.