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

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.