单氟烷基和多氟烷基物质(PFAS)在改性石墨烯材料上结合动力学的孔径影响

IF 4.4 Q3 ENGINEERING, ENVIRONMENTAL
Timothy C. Schutt, Caitlin G. Bresnahan, Timothy C. Ricard and Manoj K. Shukla
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引用次数: 0

摘要

全氟和多氟烷基物质(PFAS)已成为环境中普遍存在的表面活性剂,具有长寿命和新出现的毒性作用。随着PFAS的富集和破坏,从水介质中捕获和去除PFAS是处理过程中的一个重要步骤。特别是烷基链长度较短的PFAS已被证明很难从水中去除。由于长链PFAS的部分降解以及它们在环境中的移动性增强,短链PFAS非常多产,使其成为PFAS去除研究的高目标焦点。利用功能化氧化石墨烯孔的分子动力学模拟,我们已经表明,吸附介质对不同尾部长度的线性PFAS的选择性和容量受到材料纳米孔隙大小的影响。PFAS的转运与孔径的关系不是单调的,不同的PFAS具有不同的临界孔径和最小的转运阻力,从而为PFAS特异性提供了有效的机制。更实用的是,我们已经确定了影响PFAS结合和运输的热力学和动力学的临界孔径。例如,在直径为9 Å的孔隙中,对PFBA的选择性最高。这些结果暗示了设计参数,以调整吸附介质对不同PFAS的不同分配,传输和选择性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Impacts of pore size in binding dynamics of per- and polyfluoroalkyl substances (PFAS) on modified graphene materials

Impacts of pore size in binding dynamics of per- and polyfluoroalkyl substances (PFAS) on modified graphene materials

Per- and polyfluoroalkyl substances (PFAS) have become ubiquitous surfactants in the environment with long lifetimes, and emerging toxic effects. Capture and removal of PFAS from aqueous media is an important step in the treatment train along with the concentration and destruction of PFAS. Particularly PFAS with shorter alkyl chain lengths have proven to be difficult to remove from water. As a result of partial degradation from longer PFAS's as well as their enhanced mobility in the environment, short-chain PFAS are very prolific making them a high-target focus for PFAS removal research. Using molecular dynamics simulations of functionalized graphene oxide pores, we have shown that the selectivity and capacity of adsorption media for differing tail lengths of linear PFAS are impacted by the size of the material's nanoporosity. The relationship between PFAS transport and pore size is not monotonic and different PFAS have different critical pore diameters with a minimum in transport resistance enabling an effective mechanism for PFAS specificity. More pragmatically, we have identified critical pore diameters that impact the thermodynamics and kinetics of PFAS binding and transport. For example, selectivity towards PFBA is highest in pores of 9 Å diameter. These results imply design parameters with which to tune adsorption media to different partitioning, transport, and selectivity towards different PFAS.

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