Final Report: Ionization chemistry of high temperature molecular fluids

Abstract

With the advent of coupled chemical/hydrodynamic reactive flow models for high explosives, understanding detonation chemistry is of increasing importance to DNT. The accuracy of first principles detonation codes, such as CHEETAH, are dependent on an accurate representation of the species present under detonation conditions. Ionic species and non-molecular phases are not currently included coupled chemistry/hydrodynamic simulations. This LDRD will determine the prevalence of such species during high explosive detonations, by carrying out experimental and computational investigation of common detonation products under extreme conditions. We are studying the phase diagram of detonation products such as H{sub 2}O, or NH{sub 3} and mixtures under conditions of extreme pressure (P > 1 GPa) and temperature (T > 1000K). Under these conditions, the neutral molecular form of matter transforms to a phase dominated by ions. The phase boundaries of such a region are unknown.