Modeling of IR Spectra for Nerve Agent-Sorbent Binding

MR Papantonakis and CA Roberts and A Shabaev and Y Kim and RA McGill and CA Kendziora and R Furstenberg and SG Lambrakos, INFRARED SENSORS, DEVICES, AND APPLICATIONS VII, 10404, UNSP 104040Q (2017).

DOI: 10.1117/12.2272767

An inverse analysis of experimentally measured infrared absorption spectra for the custom sorbent SiFA4H, nerve agent precursor and simulant DMMP, and the 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.

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