Efficient desalination of water continues to be a problem facing the society. Advances in nanotechnology have led to the development of a variety of nanoporous membranes for water purification. Here we show, by performing molecular dynamics simulations, that a nanopore in a single-layer molybdenum disulfide can effectively reject ions and allow transport of water at a high rate. More than 88% of ions are rejected by membranes having pore areas ranging from 20 to 60 Å(2). Water flux is found to be two to five orders of magnitude greater than that of other known nanoporous membranes. Pore chemistry is shown to play a significant role in modulating the water flux. Pores with only molybdenum atoms on their edges lead to higher fluxes, which are ∼ 70% greater than that of graphene nanopores. These observations are explained by permeation coefficients, energy barriers, water density and velocity distributions in the pores.

中文翻译：

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用单层MoS2纳米孔进行水脱盐。

有效地使水脱盐仍然是社会面临的问题。纳米技术的进步导致了各种用于水净化的纳米多孔膜的发展。在这里，我们通过进行分子动力学模拟表明，单层二硫化钼中的纳米孔可以有效地排斥离子并允许水以高速率传输。超过88％的离子被孔径范围为20至60Å（2）的膜排斥。发现水通量比其他已知的纳米多孔膜大两到五个数量级。孔隙化学在调节水通量中起着重要作用。边缘仅含钼原子的孔会导致较高的通量，比石墨烯纳米孔的通量大约70％。这些观察结果由渗透系数解释，