Understanding the role of pore size homogeneity in the water transport through graphene layers

Graphene is a versatile 2D material and attracts an increasing amount of attention from a broad scientific community, including novel nanofluidic devices. In this work, we use molecular dynamics simulations to study the pressure driven water transport through graphene layers, focusing on the pore size homogeneity, realized by the arrangement of two pore sizes. For a given layer number, we find that water flux exhibits an excellent linear behavior with pressure, in agreement with the prediction of the Hagen–Poiseuille equation. Interestingly, the flux for concentrated pore size distribution is around two times larger than that of a uniform distribution. More surprisingly, under a given pressure, the water flux changes in an opposite way for these two distributions, where the flux ratio almost increases linearly with the layer number. For the largest layer number, more distributions suggest the same conclusion that higher water flux can be attained for more concentrated pore size distributions. Similar differences for the water translocation time and occupancy are also identified. The major reason for these results should clearly be due to the hydrogen bond and density profile distributions. Our results are helpful to delineate the exquisite role of pore size homogeneity, and should have great implications for the design of high flux nanofluidic devices and inversely the detection of pore structures. (paper)