Extending Molecular Simulation to Grain Scale for Simulating Response of Energetic Material Under High Strain Rate and Shock Loading

High Velocity Penetrator Weapons experience severe stress in terms of high frequency vibration and shock during launch, flight, and on impact. The extreme conditions have significant impact on the survivability of the weapon due to damage of the energetic material and fuze compartment. Molecular dynamics is often used to understand the effect of external shock on the material. However, molecular dynamics simulations are not practical at the micron length scale of the energetic material crystal grains. The CFDRC team proposes to develop a novel protocol for information passing from molecular dynamics simulations to a multi-scale continuum level method for extending the length scale to micron for grain scale simulation. In Phase I, we propose to demonstrate the proof-of-concept by developing and verifying the protocol, and performing shock induced simulation to compute local damage and hotspot formation for a representative microstructure of an organic energetic material. In Phase II, we will extend the technique to complex explosive material formulation and make advanced prediction on survivability of the penetrator energetic material.