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

A Shabaev and Y Kim and CA Roberts and RA McGill and MR Papantonakis and CA Kendziora and R Furstenberg and SG Lambrakos, INFRARED TECHNOLOGY AND APPLICATIONS XLVI, 11407, 1140710 (2020).

DOI: 10.1117/12.2558273

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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