Kinetics Modeling and Numerical Simulation of Reactive Materials

Simulations with reduced kinetic models are used to study shock ignition and detonation in reactive materials that may support non-classical detonation. Porous aluminum Teflon oxidizer mixtures that support combustion reactions in air are considered, as a member of a class of materials with intrinsic interest. We recast a phenomenological theory\footnote{Yoo, S., D.S. Stewart, and D.E. Lambert, ``Modeling a Supersonic Solid State Detonation in an Overdriven Porous Mixture of Aluminum and Teflon,'' J. Mat. Sci. Forum V. 673, Explosion, Shock Wave, and High-Energy Reaction Phenomena, Sept 2010} with realistic kinetics with end products; AlF$_3$, C and CO$_2$. Intermediate products include at least thirty elementary reactions; a sub-set can be selected to simplify, but a hard problem remains. We use the multi-scale asymptotic ``G-scheme'' proposed by M. Valorani, S. Paolucci and reduce a dynamical system consisting of the intermediate reactions and rates, conservation laws and porosity evolution. Results of the multi-species evolution and its impact on rapid self-oxidizing combustion and possible detonation conditions and the computational methods are presented.