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7 May 2019 Molecular dynamics simulation of nerve agent-sorbent binding
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Molecular dynamics (MD) simulations of nerve agent-sorbent binding are presented for interpretation of infrared molecular binding spectroscopy, which is for nerve agent detection. Potential-energy-function parameters for the MD simulations are adjusted according to attenuated total reflection (ATR) measurements of surface interaction between a custom sorbent material and nerve agent simulant. The physical assumptions underlying these MD simulations and sensitivity of potential-function parameters are examined with respect to viability for quantitative prediction and interpretation of ATR spectra associated with nerve agent detection.
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C. A. Roberts, E. Zumbro, M. R. Papantonakis, R. A. McGill, Y. Kim, A. Shabaev, and S. G. Lambrakos "Molecular dynamics simulation of nerve agent-sorbent binding", Proc. SPIE 11002, Infrared Technology and Applications XLV, 110021T (7 May 2019);

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