Tools for Modeling & Simulation of Molecular and Nanomaterials for Optically Responsive Devices

Award Information
Agency: Department of Defense
Branch: Air Force
Contract: FA9550-10-C-0145
Agency Tracking Number: F09B-T30-0088
Amount: $99,969.00
Phase: Phase I
Program: STTR
Awards Year: 2010
Solicitation Year: 2009
Solicitation Topic Code: AF09-BT30
Solicitation Number: 2009.B
Small Business Information
4401 Dayton-Xenia Road, Dayton, OH, 45432
DUNS: 074689217
HUBZone Owned: N
Woman Owned: Y
Socially and Economically Disadvantaged: N
Principal Investigator
 Kiet Nguyen
 Research Scientist
 (937) 426-6900
Business Contact
 Bryce Skinn
Title: Business Relations Manager
Phone: (937) 426-6900
Research Institution
 Iowa State University
 Tammy Polaski
 Sponsored Programs Admin.
1138 Pearson Hall
Ames, IA, 50011
 (515) 294-5225
 Nonprofit college or university
Military applications for CBRNE/GWTO and C4ISR require R&D for materials to protect personnel and equipment. However, challenges remain in experimental synthesis and characterization of new materials, such as providing insight into observed properties for further advancement. Thus, it is essential to develop a predictive modeling and simulation approach that will not only provide a fundamental understanding, but also allow the a priori prediction properties of materials. Our propose phase I work is to develop, implement, and validate response methods for polarizability and hyperpolarizability in user friendly software that supports the task of developing new materials. Software implementation will be integrated in the GAMESS-US program that can effectively utilize massively parallel computers. This enables predictions of properties for materials to be carried out in an efficient manner. BENEFIT: Upon successful completion, software required for the designs of new NLO materials for will be available for distribution/commercialization. Industrial applications of the new software include 3D optical storage memory, confocal microscopy, second harmomic generation, and photodynamic therapy as cancer treatment.

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

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