MOLECULAR DESIGN OF ENERGETIC MATERIALS

21st century warfare mandates DoD to develop next generation weapons with longer range, enhanced lethality and higher precision than those existing today.Moreover, ingredients used in propellants should have minimum impact on human health and the environment during the entire lifecycle from production to disposal. MMH is a fuel of choice for hypergolic propulsion systems.Hydrazine based propellants are highly toxic and the Air Force is looking for their replacement.CFDRC is working with the Air Force to develop computational capabilities and software tools for screening propellant ingredients which will drastically reduce the developmental cycle of the currently practiced experiment-only approach.In previous phases of this program, CFRDC developed a ProDeT software tool-kit that predicted ignition delay times of hypergolic reactions of ionic liquids with nitric acid.Ionic liquids are projected to be viable replacements for MMH due to their negligible vapor pressures.In this proposed Phase-II, CFDRC will raise the TRL of the software to 7 by pursuing further R&D activities and incorporating standard industry protocols and processes. This developmental effort will enhance the software capability a step closer to the vision of a one-step solution for energetic ingredients property predictions based on molecular structure information prior to synthesis.