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.
Access to the requested content is limited to institutions that have purchased or subscribe to SPIE eBooks.
You are receiving this notice because your organization may not have SPIE eBooks access.*
*Shibboleth/Open Athens users─please
sign in
to access your institution's subscriptions.
To obtain this item, you may purchase the complete book in print or electronic format on
SPIE.org.
INSTITUTIONAL Select your institution to access the SPIE Digital Library.
PERSONAL Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.