Shock polar calculation of inert nitromethane by molecular dynamics simulation

In the previous SCCM meeting (1999), we have shown that Gauss' mechanics provides a very efficient method to evaluate the Hugoniot by purely classical molecular dynamics simulation.. In this talk, we present an application of this method to a simple but realistic explosive, the nitromethane. In a first part, systematic computations are performed to obtain a large set of thermodynamic data of nitromethane under shock. A good agreement with experimental data is found for density and pressure and for various initial states. On the other hand, calculated temperatures are significantly lower than experimental or EOS data. This disagreement can be due to the classical treatment of intra-molecular interactions.