高岭石中短链和长链 PFAS 分子的吸附、结构和动力学：分子水平见解,Environmental Science & Technology

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高岭石中短链和长链 PFAS 分子的吸附、结构和动力学：分子水平见解
Environmental Science & Technology ( IF 10.8 ) Pub Date : 2022-05-11 , DOI: 10.1021/acs.est.2c01054
Narasimhan Loganathan ₁ , Angela K Wilson ₁

Affiliation

在不同的自然环境中普遍存在的多氟烷基物质和全氟烷基物质 (PFAS) 对环境和人类健康构成了严重威胁。土壤和沉积物是人类和动物接触 PFAS 的重要途径之一。随着生物积累和流动性的增加，了解 PFAS 分子与土壤主要成分（如粘土矿物）的相互作用极为重要。本研究首次使用经典分子动力学 (MD) 模拟报告了对短链和长链 PFAS 分子在高岭土的水饱和介孔中的吸附、界面结构和动力学的基本分子水平见解。在环境条件下，所有 PFAS 分子都仅吸附在高岭石的羟基表面附近，与末端官能团和金属阳离子无关。PFAS 的界面吸附结构和配位环境很大程度上取决于官能团的性质及其疏水链长度。与短链 PFAS 分子相比，在高岭石的羟基表面形成大的、聚集的长链 PFAS 簇是其动力学受限的原因。在粘土矿物界面上对 PFAS 的全面了解对于开发新的特定地点降解和缓解策略至关重要。与短链 PFAS 分子相比，高岭石羟基表面的长链 PFAS 聚集簇导致其动力学受限。在粘土矿物界面上对 PFAS 的全面了解对于开发新的特定地点降解和缓解策略至关重要。与短链 PFAS 分子相比，高岭石羟基表面的长链 PFAS 聚集簇导致其动力学受限。在粘土矿物界面上对 PFAS 的全面了解对于开发新的特定地点降解和缓解策略至关重要。

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Adsorption, Structure, and Dynamics of Short- and Long-Chain PFAS Molecules in Kaolinite: Molecular-Level Insights

The ubiquitous presence of poly- and perfluoroalkyl substances (PFAS) in different natural settings poses a serious threat to environmental and human health. Soils and sediments represent one of the important exposure pathways of PFAS for humans and animals. With increasing bioaccumulation and mobility, it is extremely important to understand the interactions of PFAS molecules with the dominant constituents of soils such as clay minerals. This study reports for the first time the fundamental molecular-level insights into the adsorption, interfacial structure, and dynamics of short- and long-chain PFAS molecules at the water-saturated mesopores of kaolinite clay using classical molecular dynamics (MD) simulations. At environmental conditions, all the PFAS molecules are exclusively adsorbed near the hydroxyl surface of the kaolinite, irrespective of the terminal functional groups and metal cations. The interfacial adsorption structures and coordination environments of PFAS are strongly dependent on the nature of the functional groups and their hydrophobic chain length. The formation of large, aggregated clusters of long-chain PFAS at the hydroxyl surface of kaolinite is responsible for their restricted dynamics in comparison to short-chain PFAS molecules. Such comprehensive knowledge of PFAS at the clay mineral interface is critical to developing novel site-specific degradation and mitigation strategies.

更新日期：2022-05-11

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