Adsorption of nerve agent simulants onto vermiculite structure: Experiments and modelling

Chemical warfare agents are still a threat to humanity despite the existence of a ban on their production and use. There are many new materials that have been experimentally verified to be effective in degrading and eliminating various chemical warfare agents; however, clay minerals still remain very effective, environmentally friendly and not expensive. Vermiculites modified with hexadecylpyridinium, hexadecyltrimethylammonium and tetramethylammonium cations were used for static sorption of vapours of two simulants of nerve agents: dimethyl methyl phosphonate and diethyl ethyl phosphonate. The materials before and after sorption were characterized using infrared spectroscopy, X-ray diffraction and carbon phase analysis. The breakthrough time and capture of simulants were measured using dynamic sorption test. Molecular modelling was used to confirm the experimental results and provide a deeper insight into the structure of the materials and sorption processes.