Design of Energetic Molecules Using Modern PSI4 Quantum Computing Navy STTR FY2012.A Sol No.: Navy STTR FY2012.A Topic No.: N12A-T023 Topic Title: Design of Energetic Molecules Using Modern PSI4 Quantum Computing Proposal No.: N12A-023-0224 Firm: Luna Innovations Incorporated 1 Riverside Circle Suite 400 Roanoke, Virginia 24016-4962 Contact: Ben Beck Phone: (540) 961-4506 Web Site: www.lunainnovations.com Abstract: Energetic materials possess long standing issues related to the balance of sensitivity and performance. A fundamental understanding of the structure-property relationship of these materials at the molecular level is the key to designing the next generation of high energy density munitions while achieving IM compliance. Organic synthesis chemists and materials scientists at Luna Innovations have teamed with theoreticians and experts in molecular dynamics at Virginia Tech who will exploit the use of theoretical molecular design, organic synthesis manipulation, and quantum chemical modeling to provide energetic materials that meet the Navy's needs. Researchers at Virginia Tech will use PSI4, an ab initio computational chemistry software package, to establish and verify the molecular design, the form and nature of the crystalline packing and the interactions with matrix materials in a composite system to design energetic ingredients resistant to thermal or shock loading conditions. Based on the results of the simulations, chemists at Luna will develop a synthetic route to provide an alternative energetic ingredient solving the requirement for an insensitive high performance energetic material for combat safe military applications. Upon completion of the Phase I program, Luna will provide laboratory scale quantities of the developed materials to the Navy. Benefits: While the commercial application of high density energetic ingredients is limited primarily to mining, pyrotechnics and space launching, the computational methods developed on this program will likely have a broader impact for a variety of advanced materials applications. Quantum energetic design of polymers, explosives, and bio-active molecules is of tremendous interest for use in self-cleaning surfaces, anti-fouling coatings, corrosion protection and the microfabrication industry. Luna's Materials Technology Group has a strong track record of developing chemical and materials solutions for coatings, adhesives, composites and propellants. Once fully developed, these processes will be leveraged into our advanced coatings and surface treatment systems and will be targeted for use in the medical, manufacturing and telecommunications industries. Return