Molecular Modeling Driven Design of High Density Energetic Materials Navy STTR FY2012.A Sol No.: Navy STTR FY2012.A Topic No.: N12A-T023 Topic Title: Molecular Modeling Driven Design of High Density Energetic Materials Proposal No.: N12A-023-0002 Firm: CFD Research Corporation 215 Wynn Dr., 5th Floor Huntsville, Alabama 35805 Contact: Debasis Sengupta Phone: (256) 726-4800 Web Site: www.cfdrc.com Abstract: Development of next generation energetic materials has been slow primarily due to a lack of fundamental understanding of the physics and chemistry of these materials. The strategy for development historically has been a trial-and-error experimental approach which possesses considerable risk of failure. With the advent of high speed computers and sophisticated molecular modeling techniques, it is now possible to predict properties of energetic materials prior to experiments. Therefore, a coordinated effort between molecular modelers and synthetic organic chemists is the key to fast development of energetic materials to meet todays military combat requirements. In Phase I, CFDRC, in collaboration with synthetic organic chemist of University of Idaho, proposes to conceptualize a number of candidate energetic materials, evaluate them with a range of molecular modeling methods for down selection, and synthesize up to two top candidates. The molecular modeling driven strategy is expected to accelerate the development of energetic materials and reduce the risk of failure at the later stages of development. In Phase II, the scope of the work will be expanded based on the proof-of-concept developed in Phase I. Additional molecules will be evaluated, and the most promising materials will be scaled-up and tested in a systematic manner. Benefits: Customers for insensitive munitions and energetic ingredients are limited to DoD and their prime contractors, such as ATK and Aerojet. These agencies will significantly benefit from this development. The modeling driven development strategy proposed here is quite general in its application, and can be applied to non-military material development, such as pyrotechnics. Additionally, it can be used to predict the properties of catalysts for various commercial applications, such as catalysts for fuel cell and liquid fuels from natural gas, and to design of novel electrolytes and electrode active materials for batteries. Return