The Reactivity of Energetic Materials Under High Pressure and Temperature

摘要: Abstract Chemical transformations that occur at the reactive shock front of energetic materials determine many aspects material properties and performance. One major shortcoming current explosive models is lack chemical kinetics data reacting high pressures temperatures experienced under detonation conditions. In absence experimental data, long time-scale atomistic molecular dynamics simulations with chemistry provide insight into decomposition mechanisms explosives allow us to obtain effective reaction rates. These rates can then be incorporated a thermochemical continuum code for accurate predictive description grain- continuum-scale explosives. During course past decade, we have examined several materials, such as high-performing HMX very insensitive TATB explosives, both which are organic solids ambient We used quantum-based, self-consistent charge density functional tight-binding method calculate interatomic forces in either thermal studies (constant volume–temperature) or dynamical using multiscale simulation technique (MSST). investigate reactivity examine electronic extreme conditions temperature pressure relatively timescale on order hundreds picoseconds. this chapter, discuss challenges simulating reactions shocked review specific examples our recent HMX, PETN, TATB. Each these revealed interesting associated known macroscopic materials. also nonenergetic carbon methane.