Molecular dynamics simulation of nerve agent-sorbent binding

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.