Abstract: Perfluorinated and polyfluorinated alkyl substances (PFAS) are widely used in non-stick pans coating, firefighting foams, waterproof products, etc. due to the strong chemical and thermal stability of the C-F bond. However, their resistance to degradation has also caused global environmental pollution issues. This work reviews the environmental fate of PFAS, including the origin of pollution since industrialization in the mid-20th century, the characteristics of global pollution distribution, multi-media migration mechanisms, as well as the limitations of conventional treatment technologies in terms of efficiency, cost and secondary pollution. Focusing on computational chemistry methodologies, this review provides a comprehensive elaboration on the diverse applications of these approaches, which encompass not only the in-depth analysis of the electronic structures and fundamental reaction mechanisms of PFAS but also investigations into their intricate interactions with various environmental matrices as well as the simulation of their dynamic molecular motions. Building on the above insights, this work further discusses the research progress in data driven material design (high-throughput screening and machine learning-based prediction of adsorption capacity and catalytic activity) and intelligent analysis of degradation pathways (reaction network modeling and catalyst active site optimization), as well as their value in the development of efficient adsorption materials and degradation technologies. Combining multiscale model coupling, experimental and simulation closed-loop verification, and other interdisciplinary directions, this work systematically analyzes the adsorption mechanism, structural destruction pathways, and bioaccumulation patterns of PFAS. Finally, the prospects of computational chemistry and multidisciplinary integration for the development of intelligent monitoring and high efficiency treatment technologies are envisioned: computational chemistry can overcome the limitations of long cycle times and high costs inherent in traditional experiments and accurately elucidate the molecular properties and reaction mechanisms of PFAS; meanwhile, data-driven material design and intelligent analytical methods can accelerate the research and development of PFAS remediation materials and degradation technologies. Thus, the deep integration of computational chemistry and multiple disciplines represents a core strategy for achieving efficient prevention and control as well as precise risk assessment of PFAS, offering systematic theoretical support and technical references for relevant studies.

Key words: perfluorinated and polyfluoroalkyl substances, computational chemistry, environmental fate, degradation mechanisms, interdisciplinary

摘要： 全氟和多氟烷基物质(PFAS)因C-F键的强化学和热稳定性，被广泛应用于不粘锅涂层、消防泡沫、防水产品等领域，但也因其难以降解，引发了全球性的环境污染问题。本工作综述了PFAS的环境归趋，包括20世纪中叶工业化以来的污染起源、全球污染分布特征、多介质迁移机制以及传统治理技术在效率、成本和二次污染等方面的局限。聚焦计算化学方法论，阐述其在分析PFAS电子结构、反应机理、与环境基质相互作用及分子运动模拟中的应用。探讨数据驱动材料设计(高通量筛选、机器学习预测吸附容量、催化活性)及降解路径智能解析(反应网络建模与催化剂活性位点优化)的研究进展，及其在高效吸附材料开发、高效降解技术研发中的价值。结合多尺度模型耦合、实验与模拟闭环验证等学科交叉方向，分类剖析了PFAS的吸附机制、结构破坏路径与生物积累规律。展望了计算化学与多学科融合开发智能监测与高效治理技术的前景，计算化学可突破传统实验周期长、成本高的局限，精准阐释PFAS的分子特性与反应本质；数据驱动材料与智能解析可加速PFAS治理材料与降解技术的研发进程。因此计算化学与多学科的深度融合是实现PFAS高效防控与风险精准评估的核心路径，可为相关研究提供系统性理论支撑和技术参考。

关键词: 全氟和多氟烷基物质, 计算化学, 环境归趋, 降解机制, 学科交叉