Molecular dynamics study of mechanical and thermodynamic properties of pentaerythritol tetranitrate

We present in this paper the results of molecular dynamics simulation based on a three-body potential, for mechanical and thermodynamic properties of pentaerythritol tetranitrate (PETN). Elastic constants and melting point obtained are in good agreement with available theoretical and experimental works. Various predictive quantities including longitudinal and transversal velocities, frequencies of the elastic wave, Debye temperature and heat capacity are also established. In addition, our results attempt to explain why the shock sensitivity to detonation exhibits a strong directional dependence for crystalline PETN. This is also in agreement with experimental data and a previous theoretical work.