二维纳米多孔膜去除水中阳离子：离子价态、膜疏水性和孔径的影响
2D nanoporous membrane for cation removal from water: effects of ionic valence, membrane hydrophobicity and pore size
摘要：
使用分子动力学模拟，我们表明，单层二硫化钼（MoS $_2$）和石墨烯可以有效地拒绝离子，并允许高的水渗透性。水和三种不同价态的阳离子（Na $^+$，Zn $^{2+}$和Fe $^{3+}$）的溶液中进行了研究，在两种类型的膜的存在下，结果表明，阳离子电荷的离子截留率的高度依赖性。氯化铁的缔合特性导致两种纳米孔的高离子排斥率，而一价氯化钠诱导较低的排斥率。特别地，MoS $_2$对于所有孔径和施加的压力显示出100%的Fe $^{3+}$排斥。另一方面，水的渗透不随阳离子的价态而变化，仅与纳米孔的几何和化学特性有关。这项研究有助于了解通过纳米多孔膜的流体传输，对于开发从水中去除污染物的新技术至关重要。
英文摘要：
Using molecular dynamic simulations we show that single-layers of molybdenum disulfide (MoS$_2$) and graphene can effectively reject ions and allow high water permeability. Solutions of water and three cations with different valence (Na$^+$, Zn$^{2+}$ and Fe$^{3+}$) were investigated in the presence of the two types of membranes and the results indicate a high dependence of the ion rejection on the cation charge. The associative characteristic of ferric chloride leads to a high rate of ion rejection by both nanopores, while the monovalent sodium chloride induces lower rejection rates. Particularly, MoS$_2$ shows 100\% of Fe$^{3+}$ rejection for all pore sizes and applied pressures. On the other hand, the water permeation did not varies with the cation valence, having dependence only with the nanopore geometric and chemical characteristic. This study helps to understand the fluid transport through nanoporous membrane, essential for the development of new technologies for pollutants removal from water.
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