Potential optimization for the calculation of shocked liquid nitromethane properties

Nicolas Desbiens (1) , Emeric Bourasseau (2) , Jean-Bernard Maillet (2)

1 CEA
2 CEA

We present the results of the optimization of a classical molecular force field used to calculate the properties of shocked nitromethane by Monte Carlo simulations. The optimization technique allows a good transferability of the potential parameters on a broad range of thermodynamic conditions (temperature and pressure) since a large variety of reference data can be used in the optimization procedure, including densities, vaporization enthalpies or pressures along the Hugoniot curve. Results of calculated properties of shocked nitromethane are in good agreement with experimental shock hugoniot data, including temperature measurements of second shock hugoniot.

Mots clés: Physical Sciences

Nicolas Desbiens, Emeric Bourasseau, Jean-Bernard Maillet. Potential optimization for the calculation of shocked liquid nitromethane properties. Molecular Simulation, 2007, 33 (13), pp.1061-1070. ⟨10.1080/08927020701589245⟩. ⟨hal-00515017⟩