Molecular dynamics simulation of nerve agent-sorbent binding

C. A. Roberts; E. Zumbro; M. R. Papantonakis; R. A. McGill; Y. Kim; A. Shabaev; S. G. Lambrakos

doi:10.1117/12.2518715

7 May 2019 Molecular dynamics simulation of nerve agent-sorbent binding

C. A. Roberts, E. Zumbro, M. R. Papantonakis, R. A. McGill, Y. Kim, A. Shabaev, S. G. Lambrakos

Proceedings Volume 11002, Infrared Technology and Applications XLV; 110021T (2019) https://doi.org/10.1117/12.2518715
Event: SPIE Defense + Commercial Sensing, 2019, Baltimore, MD, United States

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.

Citation Download Citation

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); https://doi.org/10.1117/12.2518715

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