Simulating ATR spectra for detecting 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:10.1117/12.2303796

16 May 2018 Simulating ATR spectra for detecting 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 10629, Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XIX; 1062913 (2018) https://doi.org/10.1117/12.2303796
Event: SPIE Defense + Security, 2018, Orlando, FL, United States

Abstract

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, C. A. Roberts, A. Shabaev, Y. Kim, R. A. McGill, C. A. Kendziora, R. Furstenberg, and 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); https://doi.org/10.1117/12.2303796

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