Simulation of cluster formation in overdriven and expanding TATB by molecular dynamics

摘要

The initiation of chemistry by a shock wave occurs through complex interactions between chemical and mechanical mechanisms. The first few nanoseconds after shock arrival is a crucial time period, where the initiation of exothermic chemical reactions leads to the growth of local hot spots. We are simulating these mechanisms in two ways. First, we are performing atomistic simulations of shocked TATB using a modified version of the ReaxFF~1 force field. We have simulated overdriven detonation waves in TATB using the multi-scale shock technique~2 . In our simulations of overdriven shocked TATB, we find that large-scale clusters encompassing thousands of atoms form after 1 ns. We also simulated the chemistry of expanding detonation products. We found that clusters formed under shock loading dissociated to form small product molecules.