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Design of Energetic Molecules Using Modern PSI4 Quantum Computing

Award Information

Agency:
Department of Defense
Branch:
Navy
Award ID:
Program Year/Program:
2012 / STTR
Agency Tracking Number:
N12A-023-0224
Solicitation Year:
2012
Solicitation Topic Code:
N12A-T023
Solicitation Number:
2012.A
Small Business Information
Luna Innovations Incorporated
1 Riverside Circle Suite 400 Roanoke, VA -
View profile »
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 1
Fiscal Year: 2012
Title: Design of Energetic Molecules Using Modern PSI4 Quantum Computing
Agency / Branch: DOD / NAVY
Contract: N00014-12-M-0387
Award Amount: $79,997.00
 

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.

Principal Investigator:

Ben Beck
Principal Investigator
(540) 961-4506
beckb@lunainnovations.com

Business Contact:

Elizabeth Gaudin
Sr. Contract Administrato
(540) 557-5881
submissions302@lunainnovations.com
Small Business Information at Submission:

Luna Innovations Incorporated
1 Riverside Circle Suite 400 Roanoke, VA -

EIN/Tax ID: 541560050
DUNS: N/A
Number of Employees:
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
Research Institution Information:
Virginia Tech
Dr. T. Daniel Crawford
1880 Pratt Drive - Suites 2006
Blacksburg, VA 24060-3580
Contact: T. D. Crawford
Contact Phone: (540) 231-7760