16 May 2018 Simulating ATR spectra for detecting nerve agent-sorbent binding
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Prototype simulations of attenuated total re ection (ATR) applied for infrared molecular binding spectroscopy, which is for nerve-agent detection, are presented. The simulations use: calculated estimates of permitivity functions (for the custom sorbent SiFA4H, nerve agent simulant DMMP and molecular structure SiFA4H-DMMP); and a model of re ection from multicomponent-multilayer systems, which is based on the scattering-matrix representation of electromagnetic-wave propagation. The physical assumptions and approximations underlying these simulations, and model-parameter sensitivity are examined with respect to quantitative prediction of ATR spectra associated with nerve-agent detection. Experimentally measured ATR spectra are utilized for qualitative comparison and quantitative adjustment of model parameters.
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M. R. Papantonakis, M. R. Papantonakis, C. A. Roberts, C. A. Roberts, A. Shabaev, A. Shabaev, Y. Kim, Y. Kim, R. A. McGill, R. A. McGill, C. A. Kendziora, C. A. Kendziora, R. Furstenberg, R. Furstenberg, S. G. Lambrakos, S. G. Lambrakos, "Simulating ATR spectra for detecting nerve agent-sorbent binding", Proc. SPIE 10629, Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XIX, 1062913 (16 May 2018); doi: 10.1117/12.2303796; https://doi.org/10.1117/12.2303796

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