在粘土表面上孤立和水合的线性Per-和多基基物质的吸附:周期密度功能理论研究
Timothy C Ricard1, Glen R Jenness2, Manoj K Shukla2
1Oak Ridge Institute for Science and Education, 1299 Bethel Valley Road, Oak Ridge, Tennessee, 37830, USA.
概括
随着它们的链条长度的增加,Per-和多醇基物质 (PFAS) 与粘土表面的结合力更强. perfluoroalkyl sulfonic 酸在这些环境表面上表现出比 perfluorocarboxylic 酸更高的结合能.
科学领域:
- 环境化学环境化学
- 表面科学是一门学科.
- 材料科学 材料科学 材料科学
背景情况:
- 和多基基物质 (PFAS) 是水道中持续存在的全球污染物.
- 了解PFAS与环境表面的相互作用对于修复策略至关重要.
研究的目的:
- 在模型粘土表面上模拟线性 perfluoroalkyl 酸 (PFAS) 的吸附.
- 调查PFAS链长度和头组对结合亲和力的影响.
- 评估水分对PFAS对粘土吸附的影响.
主要方法:
- 在蒙莫里隆石和高林石粘土表面上对PFAS吸附的计算建模.
- 对不同长度的碳尾巴的结合能量的分析.
- 考虑碳酸和硫酸两个头组.
主要成果:
- 在两种粘土类型上,随着PFAS链长度的增加,结合能量的增加.
- perfluoroalkyl sulfonic 酸的结合能量比 perfluorocarboxylic 酸的结合能量更大,其链条长度相等.
- 通过计算评估了水化对结合亲和力的影响.
结论:
- 粘土矿物学显著影响PFAS吸附行为.
- PFAS链条长度和功能组是结合强度的关键决定因素.
- 调查结果为减轻水生环境中PFAS污染的策略提供了信息.
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