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

在美国国家科学基金会化学部环境化学科学项目的支持下，密歇根州立大学（MSU）的安吉拉·威尔逊教授将进行计算建模，以调查土壤、沉积物、地表水和地下水中多氟烷基和全氟烷基物质（PFAS）的命运、分布和动态。PFAS分子不易降解，因此在环境中广泛存在。接触PFAS与环境和人类健康影响有关，如癌症的发病、发育障碍和生殖问题。在这个项目中，PFAS与土壤表面、沉积物、地表水和地下水在环境条件下的相互作用将被调查。这将有助于科学家和工程师深入了解PFAS对土壤、沉积物和水的缓解策略。将在YouTube上提供有关这项研究结果的视频库，并与密歇根州立大学PFAS中心合作，进一步向公众传播研究结果。PFAS独特的化学和物理特性使这类超过5000个分子被纳入广泛的常用产品中，包括消防泡沫、不粘炊具、包装、化妆品、纸张、油漆、防水服装和地毯。这项工作将利用最先进的计算建模方法，目的是确定控制PFAS与环境相关的粘土矿物、金属阳离子和有机物的初始吸附和后续动力学的主要相互作用。这项工作旨在阐明PFAS在这些自然环境中的重要物理和化学性质。这项计算建模工作将产生PFAS化合物在各种环境设置下的物理化学性质数据库。这一系统评价可能会引起环境工程、污染物修复、植物和农业科学以及地球科学等学科的研究人员的兴趣。从这项工作中获得的见解有可能有助于指导未来缓解战略的设计。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.