(551b) Computational and Experimental Studies on Amended Montmorillonite Clays for the Adsorption and Detoxification of Benzene

During disasters, high levels of benzene can appear in water, soil and air, which is a significant risk for human and animal health, as well as plants in the affected areas. Despite the presence of several remediation methods, such as activated carbons, such methods may have limited effectiveness, which is a result of benzene's inherent stability and limited retention to most surfaces. In this study, we designed novel montmorillonite clays amended with particular organic compounds which are safe for human and animal consumption. We showed that the novel designed amended clays, have the capacity to detoxify benzene according to a combination of in vitro, in silico, and well-established ecotoxicological (ecotox) bioassay methods. Particularly in the computational studies, we modeled montmorillonite clays in the absence and presence of amended compounds, and showed that within molecular dynamics simulations, the amended compounds have a strong a capacity to gradually interact with the clay surfaces, gradually form larger stable aggregates which strongly facilitate the adsorption of benzene compounds into the integrated amended clay systems. ln line with experiments we showed the capacity of benzene was significantly reduced in the absence of any amending compound to the montmorillonite clay surface, which also served a control for our computational modeling and simulation studies. In addition, we investigated in detail particular modes of interactions between benzene and the amended clay systems, providing insights into the adsorption mechanism and the effect of different interfaces present in the designed systems, and how they contribute to benzene adsorption. The computational results were in line with a series of experimental assays, which showed among others that the inclusion of the amended systems in the culture medium significantly reduced benzine toxicity to C. elegans and L. Minor. We believe that such novel sorbents could be potentially utilized during disasters and emergencies to decrease unintentional exposures from contaminated water, soil and air.