Modeling of IR spectra for nerve agent-sorbent binding

M. R. Papantonakis; C. A. Roberts; A. Shabaev; Y. Kim; R. A. McGill; C. A. Kendziora; R. Furstenberg; S. G. Lambrakos

doi:10.1117/12.2272767

30 August 2017 Modeling of IR spectra for nerve agent-sorbent binding

M. R. Papantonakis, C. A. Roberts, A. Shabaev, Y. Kim, R. A. McGill, C. A. Kendziora, R. Furstenberg, S. G. Lambrakos

Proceedings Volume 10404, Infrared Sensors, Devices, and Applications VII; 104040Q (2017) https://doi.org/10.1117/12.2272767
Event: SPIE Optical Engineering + Applications, 2017, San Diego, California, United States

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.

Citation Download Citation

M. R. Papantonakis, C. A. Roberts, A. Shabaev, Y. Kim, R. A. McGill, C. A. Kendziora, R. Furstenberg, and S. G. Lambrakos "Modeling of IR spectra for nerve agent-sorbent binding", Proc. SPIE 10404, Infrared Sensors, Devices, and Applications VII, 104040Q (30 August 2017); https://doi.org/10.1117/12.2272767

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