Potential optimization for the calculation of shocked liquid nitromethane properties

Abstract

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.

Keywords:

• Parameter optimization
• Nitromethane
• Shock Hugoniot
• Monte Carlo simulations

Acknowledgements

I.F.P., C.N.R.S. and the Université Paris-Sud are gratefully acknowledged for providing us the Gibbs molecular simulation code, used to perform the Monte Carlo simulations.