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Effects of slit width on water permeation through graphene membrane by molecular dynamics simulations

机译:分子动力学模拟狭缝宽度对石墨烯膜透水的影响

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摘要

Graphene membranes can be used for nanoscale filtration to remove atoms and are expected to be used for separation. To realize high-permeability and high-filtration performance, we must understand the flow configuration in the nanochannels. In this study, we investigated the applicability of continuum-dynamics laws to water flow through a graphene slit. We calculated the permeability of the flow through a slit using classical molecular dynamics (MD) and compared the MD simulation results for different Knudsen numbers (Kn) to predictions based on the no-slip model and slip model. Consequently, the flow through the graphene nanoslit was treated as slip flow only in the range of Kn < 0.375. This study provides guidelines for the development of graphene filtration membranes.
机译:石墨烯膜可用于纳米级过滤以去除原子,并有望用于分离。为了实现高渗透性和高过滤性能,我们必须了解纳米通道中的流动配置。在这项研究中,我们调查了连续动力学定律对流经石墨烯缝的水的适用性。我们使用经典分子动力学(MD)计算通过狭缝的流动渗透率,并将不同Knudsen数(Kn)的MD模拟结果与基于无滑移模型和滑移模型的预测进行比较。因此,仅在Kn + <0.375的范围内,将通过石墨烯纳米狭缝的流动视为滑流。这项研究为开发石墨烯滤膜提供了指导。

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