Molecular dynamics study of mechanical and thermodynamic properties of pentaerythritol tetranitrale

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 ob tained are in good agreement with available theoretical and experimental wo rks. Various predictive quantities including longitudinal and transversal v elocities, frequencies of the elastic wave, Debye temperature and heat capa city are also established. In addition, our results attempt to explain why the shock sensitivity to detonation exhibits a strong directional dependenc e for crystalline PETN. This is also in agreement with experimental data an d a previous theoretical work. (C) 2001 Published by Elsevier Science Ltd.