Design of Energetic Molecules Using Modern PSI4 Quantum Computing

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.