Tokyo University of Science, 2641 Yamazaki, Noda, Chiba, 278-8510, Japan.
Sci Rep. 2018 Jan 10;8(1):339. doi: 10.1038/s41598-017-18688-x.
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.
石墨烯膜可用于纳米级过滤以去除原子，并有望用于分离。为了实现高通量和高过滤性能，我们必须了解纳米通道中的流动配置。在这项研究中，我们研究了连续动力学定律在水通过石墨烯狭缝中的适用性。我们使用经典分子动力学（MD）计算了狭缝中的渗透率，并将不同 Knudsen 数（Kn）下的 MD 模拟结果与基于无滑移模型和滑移模型的预测进行了比较。结果表明，只有在 Kn<0.375 的范围内，石墨烯纳米狭缝中的流动才能被视为滑移流。本研究为石墨烯过滤膜的开发提供了指导。
