Direct Quantum Mechanical Simulations of Shocked Energetic Materials Supporting Future Force Insensitive Munitions (IM) Requirements

Quantum mechanical calculations based on Density Functional Theory (DFT) are used to study dynamic behavior of shocked energetic materials. In this work, we present results of quantum molecular dynamics simulations of shocked pentaerythritol tetranitrate, a conventional high explosive, and the polymeric cubic gauche phase of nitrogen (cg-N), proposed as an environmentally acceptable energetic alternative to conventional explosive formulations. All calculations are performed with the DFT code CP2K. These simulations represent the leading edge of DFT simulation in both system size and simulation time with over 4,000 atoms and up to ten thousand time steps utilizing as many as 512 processors per run.