Invited Paper SS1+AS+TF-ThM1
Interactions of Nerve Agents with Model Surfaces: Computational Approach

Thursday, November 12, 2009, 8:00 am, Room M

The talk summarizes the results of recent studies performed by our group. They include modeling of interactions of selected nerve agents with model surfaces. Among studies nerve agents are soman, sarin, tabun and their surrogates. We investigated different types of surfaces: metals, metal oxides and clays. The study was performed using various techniques of non-empirical, ab inito methods. Among predicted characteristics are molecular geometries of resulting complexes, their interaction energies, electrostatic potentials, and IR spectra. We identified the most promised surfaces that facilitate decomposition of the selected nerve agents. Also, predicted differences between selected processes for nerve agents and their simulants will be discussed.