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

T Yamada and R Matsuzaki, SCIENTIFIC REPORTS, 8, 339 (2018).

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.

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