Interfaces - functionalized graphenes and organic pollutans: theoretical-experimental approach in environmental nanotechnology

Abstract

There is a growing concern of the scientific community and regulatory agencies on the potential impacts of nanomaterials on human and environmental health, especially due to the expansion of nanotechnology industry. Several factors, such as modification of nanomaterials in the environment via dissolution processes, aggregation, formation of biomolecular coronas and interactions with other chemical compounds (e.g., organic and inorganic pollutants) are determinants on the toxicity of nanomaterials. In this context, the main objective of this project is to develop an innovative approach at the interface between theory-experiment to understand the interactions between functionalized graphene and organic pollutants which are commonly encountered in the environment; and the impacts of such interactions on the nano (eco)toxicity considering co-exposure scenarios (joint toxicity). Thus, using Molecular Dynamics (DM) and Density Functional Theory simulations (DFT), we will study the interactions between graphene oxide and its functionalized derivatives, with organic pollutants (i.e., agrochemicals) and natural organic matter (i.e., tannic acid) on the atomic scale and molecular. The knowledge obtained by the computational simulations will guide the biological experiments (toxicity tests) with the organism model C. elegans. By considering the feedback between both approaches (theory/experiment), we aim to understand the mechanisms involved in the nanoecotoxicity of graphene in the environment regarding co-exposure scenarios with classical pollutants. The results of this project will support the risk assessment studies on nanomaterials, as well as the future applications of functionalized graphene in environmental nanotechnology. (AU)