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通过计算化学了解PFAS的环境命运:一篇综述

Bruno Bezerra de Souza¹, Jay Meegoda¹

¹John A. Reif, Jr. Department of Civil and Environmental Engineering, New Jersey Institute of Technology, Newark, NJ 07102, USA.

The Science of the total environment

|March 17, 2024

概括

计算化学,使用密度功能理论 (DFT) 和分子动力学 (MD),有助于理解和减轻环境污染的per-和多基物质 (PFAS). 这些方法对于预测PFAS行为和指导补救策略至关重要.

科学领域:

环境化学环境化学
计算化学的计算化学
毒理学毒理学毒理学

背景情况:

和多基基物质 (PFAS) 是持续性,广泛使用的化学物质,导致环境污染.
它们的稳定性导致它们对降解的抗性,对生态系统和生物构成风险.
有效的补救策略对于减轻PFAS存在和防止进一步污染至关重要.

研究的目的:

审查计算化学方法的应用,以了解和解决PFAS环境污染问题.
探索密度功能理论 (DFT) 和分子动力学 (MD) 在研究PFAS吸附,破坏和生物积累方面的贡献.
突出计算方法在指导风险评估和未来PFAS整治研究中的重要性.

主要方法:

密度功能理论 (DFT) 提供详细的分子洞察力.
分子动力学 (MD) 用于模拟大型分子系统.
整合DFT和MD以预测PFAS在各种环境条件下的行为.

主要成果:

DFT提供高分辨率的分子数据,但计算成本昂贵.
MD擅长模拟大型系统,但不能模拟化学反应.
结合的DFT-MD方法显示出预测PFAS环境相互作用的前景.
计算方法在研究PFAS吸附,破坏和生物积累方面发挥了重要作用.

结论:

计算化学对于理解PFAS污染至关重要.
这些方法有助于预测PFAS行为,并为补救策略提供信息.
持续的研究整合计算和实验方法是有效的PFAS管理是必要的.

关键词:

在 DFT 方面,它是最重要的.分子动力学分子动力学在PFAS吸附吸附.在PFAS生物积累过程中.PFAS计算建模的计算建模销毁PFAS的销毁

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