(666a) Molecular Dynamics Simulations in the Study and Design of Clay-Based Sorbents for Environmental Toxins

Clays can be considered as broad acting sorbents for mixtures of different toxins, and thus, they can be considered highly promising sorbents in applications such as water purification. Our research involves the use of molecular dynamics simulations and other computational tools to understand and enhance the interactions between clay materials and toxic compounds. This talk will provide an overview of our computational studies, in collaboration with Phillips' experimental lab at Texas A&M, focusing how simulations combined with structural analysis have enabled the study and design of clay-based materials for a series of toxic compounds and heavy metal ions. Our studies demonstrated how clays can bind to glyphosate, paraquat [1], BPA and BPS [2], and PFAS [3,4]. Our recent studies demonstrated how green-engineered montmorillonite clays, amended with chlorophyll, can possess improved binding properties for benzene [5,6], mycotoxins [7,8] and nanoplastics [9]. Additionally, β-lactoglobulin amended clays were recently demonstrated to enhance clays' broad acting sorbent properties for heavy metal ions [10]. The talk will highlight our recent efforts in using simulations as a predictive tool to study and design amended clay-based materials, and will showcase the design of supplement amended-clays with enhanced properties for particular PFAS.