A Priori Design of Optimal Electro-Optic Materials for Laser Eye Protection

The task of protecting soldier eyesight and battlefield optical sensors from potentially damaging effects of high-intensity light has stimulated interest in electro-optic (EO) materials such as EO chromophores inserted into polymeric material. A priori design of optimal EO chromophores of Army relev...

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Hauptverfasser:	Andzelm, J, Rawlett, A, Dougherty, J, Pritchett, T M, Rinderspacher, C, Beratan, D N, Yang, Weitao, Lindsay, G, Chafin, A, Davis, M, Reynolds, P J
Format:	Report
Sprache:	eng
Schlagworte:	ABSORPTION ARMY PERSONNEL BATTLEFIELDS CHROMOPHORES CIMD(CONSTRAINED INVERSE MOLECULAR DESIGN) DAMAGE ASSESSMENT Electrical and Electronic Equipment ELECTROOPTICS EO(ELECTROOPTICS) EYE INTENSITY LASER SAFETY LCDFT(LONGRANGE CORRECTED DENSITY FUNCTION) LIGHT LINEAR ABSORPTION LINEARITY NLO(NON-LINEAR OPTICS) Numerical Mathematics NUMERICAL METHODS AND PROCEDURES OPTICAL DETECTORS OPTICAL MATERIALS Optics OPTIMIZATION POLYMERS Protective Equipment RADIATION PROTECTION REPRINTS Safety Engineering SYMPOSIA ULTRAVIOLET SPECTRA VISIBLE SPECTRA VISION
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Zusammenfassung:	The task of protecting soldier eyesight and battlefield optical sensors from potentially damaging effects of high-intensity light has stimulated interest in electro-optic (EO) materials such as EO chromophores inserted into polymeric material. A priori design of optimal EO chromophores of Army relevance requires the capability to calculate accurately both the linear absorption properties (in effect, the color) and non-linear optical (NLO) properties of EO chromophores. Here we discuss two major challenges for the computational methods used in EO materials research: 1) efficiency in exploring an extremely large space of possible EOmolecular architectures; and 2) accuracy of calculating ultraviolet-visible (UV-Vis) spectra. We show that the constrained inverse molecular design algorithm (cIMD) and the long-range corrected density functional method (LC-DFT) facilitate the discovery of new chromophores for Army applications. See also ADM002187. Presented at the Army Science Conference (26th) held in Orlando, Florida on 1-4 December 2008. Published in the Proceedings of the Army Science Conference (26th), 2008. The original document contains color images.