Full-spectrum Integrated Reaction Evaluation and Synthesis (FIRES)

Highly energetic chemical processes play a central role in many military and commercial applications. For example, spectral emissions from missile plumes, arising from high-velocity chemical interactions of exhaust gases with the atmosphere, are used to detect, track, and identify threat targets. Detailed, quantitative knowledge of the energy-dependent chemical reaction cross sections and rates is a critical requirement for modeling and exploiting these applications. No single source of laboratory, field experiment, or computational chemistry modeling data can fully and accurately characterize a chemical reaction over the very wide energy spectrum of concern. To address this challenging problem, we propose to develop a novel integrated approach to chemical reaction characterization. The approach, dubbed FIRES (Full-spectrum Integrated Reaction Evaluation and Synthesis), employs first principles computational chemistry methods as a means of interpolating and extrapolating the typically sparse tie points provided by laboratory and field experiments. The approach will combine thermal rate constant data, flight data, hyperthermal beam data, and results of computational chemistry modeling to create complete and consistent reaction mechanism data across a range of energies and in a form that will be especially relevant for plume signature simulation and other missile defense applications.