Department of Chemistry and Environmental Science, College of Science & Liberal Arts, New Jersey Institute of Technology, 323 MLK Blvd., Newark, NJ 07102, USA.
Int J Mol Sci. 2024 Mar 19;25(6):3445. doi: 10.3390/ijms25063445.
The widespread use and impervious nature of per- and polyfluorinated alkyl substances (PFASs) is leading to potentially harmful exposure in numerous environments. One avenue to explore remediation of PFAS-contaminated environments involves investigating how well PFASs adsorb onto various substrates. In the current review, we focus on summarizing recent computational research, largely involving density functional theory (DFT) and molecular dynamics (MD), into the adsorption and interaction of PFASs with a variety of substrates with an aim to provide insight and inspire further research that may lead to solutions to this critical problem that impacts the environment and human health.
全氟和多氟烷基物质（PFASs）的广泛使用和不可渗透性导致它们在许多环境中可能会造成有害暴露。一种探索 PFASs 污染环境修复的途径是研究 PFASs 吸附到各种基底上的情况。在本综述中，我们主要总结了最近涉及密度泛函理论（DFT）和分子动力学（MD）的计算研究，这些研究聚焦于 PFASs 与各种基底的吸附和相互作用，旨在提供一些见解，并激发可能解决这个对环境和人类健康有影响的关键问题的进一步研究。
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