Molecular-dynamics simulated nerve agent-sorbent binding for interpretation of ATR spectra

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

doi:10.1117/12.2558273

11 May 2020 Molecular-dynamics simulated nerve agent-sorbent binding for interpretation of ATR spectra

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

Proceedings Volume 11407, Infrared Technology and Applications XLVI; 1140710 (2020) https://doi.org/10.1117/12.2558273
Event: SPIE Defense + Commercial Sensing, 2020, Online Only

Abstract

Molecular dynamics (MD) simulations of nerve-agent-sorbent binding provide, in principle, interpretation of measured infrared (IR) spectra obtained using molecular binding spectroscopy. Comparison of IR absorption spectra for nerve-agent-sorbent binding obtained using MD and those measured experimentally, however, indicate inconsistencies with respect to interpretation of underlying molecular interactions. Accordingly, there is a need to examine physical assumptions underlying these MD simulations and potential functions representing the molecular dynamics. This study examines aspects of MD simulated nerve-agent-sorbent binding for more quantitative interpretation of ATR spectra associated with nerve-agent detection.

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A. Shabaev, Y. Kim, C. A. Roberts, R. A. McGill, M. R. Papantonakis, C. A. Kendziora, R. Furstenberg, and S. G. Lambrakos "Molecular-dynamics simulated nerve agent-sorbent binding for interpretation of ATR spectra", Proc. SPIE 11407, Infrared Technology and Applications XLVI, 1140710 (11 May 2020); https://doi.org/10.1117/12.2558273

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