Interactions of nerve agents with model surfaces: Computational approach

The development of cost effective, cleanup technologies for organophosphorus contaminants continue to be a high priority for environmental restoration research. Such development involves the coordination of experimental and theoretical investigations to understand and integrate both technological and fundamental aspects of key processes. Although the major processes affecting the natural and engineered treatment of organophosphates have been appreciated qualitatively, many questions remain regarding their reaction mechanisms. Unique properties of clay minerals and metal oxides such as high adsorption and catalytic ability have resulted in their applications as natural adsorbents and catalysts in the development of cleanup technologies. An understanding of the physical and chemical characteristics of the contaminants, adsorption sites of selected catalytic materials, details of sorption of contaminants on soil, on soil in water solution, and also their distribution within the environment is of particular i...