Molecular-level Insight into PFAS Adsorption and Dynamics in the Environment

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WIth support from the Environmental Chemical Sciences Program of the NSF Division of Chemistry, Professor Angela Wilson at Michigan State University (MSU) will conduct computational modeling to investigate the fate, distribution, and dynamics of poly- and per-fluoroalkyl substances (PFAS) in soils, sediments, and surface and groundwaters. PFAS molecules are resistant to degradation which leads to their widespread presence in the environment. Exposure to PFAS’s has been linked to environmental and human health impacts such as the onset of cancer, developmental disorders, and reproductive issues. In this project, PFAS interactions with surfaces within soil, sediments, and surface- and groundwater under environmental conditions will be investigated. This will help scientists and engineers gain insight about PFAS mitigation strategies for soil, sediment, and water. A library of YouTube videos about the findings from this research will be made available, and collaboration with the MSU PFAS Center will further enable dissemination of the findings to the public.The unique chemical and physical properties of PFAS have enabled this class of over 5,000 molecules to be incorporated into a wide range of commonly used products including fire-fighting foams, non-stick cookware, packaging, cosmetics, papers, paints, waterproof clothing, and carpets. This work will utilize state-of-the-art computational modeling methods with the goal of identifying the dominant interactions that govern the initial adsorption and subsequent dynamics of PFAS with environmentally relevant clay minerals, metal cations, and organic matter. This work aims to illuminate the important physical and chemical properties of PFAS in these natural settings. This computational modeling effort will produce a database of physico-chemical properties of PFAS compounds in various environment settings. The proposed systematic evaluation will likely be of interest to researchers working in disciplines including environmental engineering, contaminant remediation, plant and agricultural sciences, and earth sciences. The insight from this effort has the potential to help guide the design of future mitigation strategies.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.