The Reaction and Microscopic Electron Properties from Dynamic Evolutions of Condensed-Phase RDX Under Shock Loading

Microscopic electron properties of alpha-hexahydrol,3,5-trinitro-1,3,5-triazine (alpha-RDX) with different shock wave velocities have been investigated based on molecular dynamics together with multi-scale shock technique. The studied shock wave velocities are 8, 9 and 10 km . s(-1). It has been said that the shock sensitivity and reaction initiation of explosives are closely relevant with their microscopic electron properties. The reactions, including the reaction products, which are counted from the trajectory during the simulations are analysed first. The results showed that the number of the products strictly rely on shock wave velocities. The reaction rates and decomposition rates are also studied, which showed the differences between the different shock velocities. The results of electron properties show that alpha-RDX is a wide-gap insulator in the ground state and the metallisation conditions of shocked RDX are determined, which are lower than understatic high pressure.