Modeling Growth,Surface Kinetics,and Morphology Evolution in PETN

Pentaerythritol tetranitrate (PETN) is a commonly used energetic material with both military and civilian applications. Good ignition properties mandate a powdered material with a high surface area. However, existing experimental data on PETN powder suggest an active surface that leads to particle coarsening and gradual reduction of the specific surface area over time. In this work we review some of the atomic‐level and coarse‐grained potential models developed for PETN and discuss their applications for studying particle morphology, growth, and surface kinetics, including molecular diffusion and evaporation/condensation rates. Simulation methods include classical molecular dynamics, kinetic Monte Carlo, and transition state calculations.