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

Award Information
Department of Defense
Air Force
Award Year:
Phase I
Award Id:
Agency Tracking Number:
Solicitation Year:
Solicitation Topic Code:
AF 09TT30
Solicitation Number:
Small Business Information
111 Downey Street, Norwood, MA, 02062
Hubzone Owned:
Minority Owned:
Woman Owned:
Principal Investigator:
David Rauh
(781) 769-9450
Business Contact:
Jeffery Bursell
Vice President-CFO
(781) 769-9450
Research Institution:
The Pennsylvania State University
Lynn Mitchell
Office of Sponsored Programs
110 Technology Center
University Park, PA, 16802
(814) 867-1332
Nonprofit college or university
The effective de novo prediction of linear and nonlinear optical properties of materials would be a great resource for developers of military and commercial optical devices. Of particular military interest are multiphoton processes that can be optimized for laser protection as well as for improving photovoltaic efficiencies above the Shockley-Queisser limit, for photodynamic therapy and for optical signal processing. EIC Laboratories and our collaborators at the Pennsylvania State University propose a program of first principles prediction of linear and nonlinear optical properties of molecules, clusters and nanomaterials. In Phase I, we will focus on developing accurate and efficient methods to simulate the two-photon absorption of molecular chromophores in solution. The theoretical models developed in Phase I will be validated against a high quality experimental data set. Phase II will entail further validation of the theory with molecules, nanoparticles and ensembles, and incorporation into an accessible and user friendly software package. BENEFIT: Of particular military interest are multiphoton processes that can be optimized for laser protection as well as for for optical signal processing. The software tools would have applications to materials design for a variety of commercial products, including 1) theoretical modeling software packages useful for designing optical materials, and 2) actual optical limiting materials and devices for protection of electronic sensors and the human eye from damage by intense laser radiation, for medical applications (PDT, optical imaging, etc), for photovoltaics (infrared to visible photon conversion, multiphoton UV to NIR downconversion).

* information listed above is at the time of submission.

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