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Proceedings Paper

Modeling of IR spectra for nerve agent-sorbent binding
Author(s): M. R. Papantonakis; C. A. Roberts; A. Shabaev; Y. Kim; R. A. McGill; C. A. Kendziora; R. Furstenberg; S. G. Lambrakos
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Paper Abstract

An inverse analysis of experimentally measured infrared absorption spectra for the custom sorbent SiFA4H, nerve agent precursor and simulant DMMP, and intermolecularly bonded structure SiFA4H+DMMP is presented. These structures and their associated infrared spectra provide general understanding of the process whereby an analyte chemical may be detected using infrared spectral analysis. The inverse analysis presented provides estimates of permittivity functions, which when combined with the Clausius-Mossotti relation, can predict molecular polarizabilities associated with SiFA4H-SiFA4H and SiFA4H-DMMP interactions. Molecular polarizabilities deduced from measured absorption coefficients are modeled using molecular dynamics simulations.

Paper Details

Date Published: 30 August 2017
PDF: 9 pages
Proc. SPIE 10404, Infrared Sensors, Devices, and Applications VII, 104040Q (30 August 2017); doi: 10.1117/12.2272767
Show Author Affiliations
M. R. Papantonakis, U.S. Naval Research Lab. (United States)
C. A. Roberts, U.S. Naval Research Lab. (United States)
A. Shabaev, U.S. Naval Research Lab. (United States)
Y. Kim, U.S. Naval Research Lab. (United States)
R. A. McGill, U.S. Naval Research Lab. (United States)
C. A. Kendziora, U.S. Naval Research Lab. (United States)
R. Furstenberg, U.S. Naval Research Lab. (United States)
S. G. Lambrakos, U.S. Naval Research Lab. (United States)


Published in SPIE Proceedings Vol. 10404:
Infrared Sensors, Devices, and Applications VII
Paul D. LeVan; Ashok K. Sood; Priyalal Wijewarnasuriya; Arvind I. D'Souza, Editor(s)

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