微尺度化学
分子动力学
纳米尺度
多尺度建模
多孔介质
纳米技术
材料科学
扩散
包气带
多孔性
统计物理学
计算机科学
生化工程
化学物理
地质学
地下水
岩土工程
化学
热力学
物理
工程类
计算化学
数学
复合材料
数学教育
作者
Kaveh Sookhak Lari,Gordon B. Davis,Anand Kumar,J. C. W. Rayner,Xiang-Zhao Kong,Martin O. Saar
出处
期刊:ACS omega
[American Chemical Society]
日期:2024-01-23
卷期号:9 (5): 5193-5202
被引量:1
标识
DOI:10.1021/acsomega.3c09201
摘要
Managing and remediating perfluoroalkyl and polyfluoroalkyl substance (PFAS) contaminated sites remains challenging. The major reasons are the complexity of geological media, partly unknown dynamics of the PFAS in different phases and at fluid-fluid and fluid-solid interfaces, and the presence of cocontaminants such as nonaqueous phase liquids (NAPLs). Critical knowledge gaps exist in understanding the behavior and fate of PFAS in vadose and saturated zones and in other porous media such as concrete and asphalt. The complexity of PFAS-surface interactions warrants the use of advanced characterization and computational tools to understand and quantify nanoscale behavior of the molecules. This can then be upscaled to the microscale to develop a constitutive relationship, in particular to distinguish between surface and bulk diffusion. The dominance of surface diffusion compared to bulk diffusion results in the solutocapillary Marangoni effect, which has not been considered while investigating the fate of PFAS. Without a deep understanding of these phenomena, derivation of constitutive relationships is challenging. The current Darcy scale mass-transfer models use constitutive relationships derived from either experiments or field measurements, which makes their applicability potentially limited. Here we review current efforts and propose a roadmap for developing Darcy scale transport equations for PFAS. We find that this needs to be based on systematic upscaling of both experimental and computational studies from nano- to microscales. We highlight recent efforts to undertake molecular dynamics simulations on problems with similar levels of complexity and explore the feasibility of conducting nanoscale simulations on PFAS dynamics at the interface of fluid pairs.
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