Design of Energetic Molecules Using Modern PSI4 Quantum Computing

Award Information
Agency: Department of Defense
Branch: Navy
Contract: N00014-12-M-0387
Agency Tracking Number: N12A-023-0224
Amount: $79,997.00
Phase: Phase I
Program: STTR
Awards Year: 2012
Solicitation Year: 2012
Solicitation Topic Code: N12A-T023
Solicitation Number: 2012.A
Small Business Information
1 Riverside Circle, Suite 400, Roanoke, VA, -
DUNS: 627132913
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 Ben Beck
 Principal Investigator
 (540) 961-4506
Business Contact
 Elizabeth Gaudin
Title: Sr. Contract Administrato
Phone: (540) 557-5881
Research Institution
 Virginia Tech
 T. D Crawford
 Dr. T. Daniel Crawford
1880 Pratt Drive - Suites 2006
Blacksburg, VA, 24060-3580
 (540) 231-7760
 Nonprofit college or university
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.

* Information listed above is at the time of submission. *

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