全氟化合物（PFCs）的环境污染和生态影响已成为全球性的环境问题。污染物与环境界面的相互作用直接影响污染物在环境中的浓度水平、转移转化及毒理学效应。本课题将应用现代计算模拟（MD和DFT方法）及光谱实验技术（XANES和SFVS光谱）获取典型PFCs类物质（PFOS和PFOA）与水/固界面各种物理化学作用（静电引力、疏水作用、氢键及化学吸附）的三维结构信息。从分子原子水平探索矿物表面理化性质、表面水分子结构对PFOS/PFOA界面行为（空间分布、表面缔合方式、表面胶束态生长过程、电子结构特征等）的影响作用机制，建立表面-水分子-污染物结构形态之间关系。研究将从分子原子水平揭示各环境因子（如温度、盐度、表面电荷及pH）对PFOS/PFOA-界面作用的影响，阐释矿物不同表面的物化性质、PFCs的结构与界面反应活性、环境毒性及迁移规律性的理论关系，建立包含PFCs量子化学指数的结构-活性关系。

Contamination of perfluorinated compounds (PFCs) has become a global environmental problem. The interfacial interaction dominates the fate and toxicity of pollutants in the environment. This project will apply the combination of computational (MD simulation and DFT calculation) and spectroscopic (XANES and SFVS) techniques to obtain the 3-dimensional structural information of representative PFCs (i.e., PFOS and PFOA) at the solid-water interface, including electrostatic and hydrophobic interactions, H-bonding, and chemical adsorption. The project will scrutinize the influence of mineral surface properties and surface water structures on the interfacial behavior (spatial distribution, self-association mode, growth of surface micelle, electronic structures, etc.) of PFOS/PFOA at the atomic-molecular level. A structural relationship of surface, water molecule and pollutants will be therefore established. This project will also explore the effect of environmental factors (e.g. temperature, salinity, surface charge and pH) on the interfacial processes of PFOS/PFOA at the atomic-molecular level. Based on the computational and experimental results, an effort will then be made to elaborate the theoretical relationship of the physi-chemical properties of different crystal planes, interfacial microstructure and reactivity of PFCs molecules, environmental toxicity and transport. These research efforts will enable us to establish a quantum-chemistry-parameter-containing relationship of structure and activity.