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Molecular dynamics simulation of nerve agent-sorbent binding
Author(s): C. A. Roberts; E. Zumbro; M. R. Papantonakis; R. A. McGill; Y. Kim; A. Shabaev; S. G. Lambrakos
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Paper Abstract

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.

Paper Details

Date Published: 7 May 2019
PDF: 7 pages
Proc. SPIE 11002, Infrared Technology and Applications XLV, 110021T (7 May 2019); doi: 10.1117/12.2518715
Show Author Affiliations
C. A. Roberts, U.S. Naval Research Lab. (United States)
E. Zumbro, U.S. Naval Research Lab. (United States)
M. R. Papantonakis, U.S. Naval Research Lab. (United States)
R. A. McGill, U.S. Naval Research Lab. (United States)
Y. Kim, U.S. Naval Research Lab. (United States)
A. Shabaev, Leidos Inc. (United States)
S. G. Lambrakos, U.S. Naval Research Lab. (United States)


Published in SPIE Proceedings Vol. 11002:
Infrared Technology and Applications XLV
Bjørn F. Andresen; Gabor F. Fulop; Charles M. Hanson, Editor(s)

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