Flow of quasi-two dimensional water in graphene channels

When liquids confined in slit channels approach a monolayer, they become two-dimensional (2D) fluids. Using molecular dynamics simulations, we study the flow of quasi-2D water confined in slit channels featuring pristine graphene walls and graphene walls with hydroxyl groups. We focus on to what extent the flow of quasi-2D water can be described using classical hydrodynamics and what are the effective transport properties of the water and the channel. First, the in-plane shearing of quasi-2D water confined between pristine graphene can be described using the classical hydrodynamic equation, and the viscosity of the water is ∼50% higher than that of the bulk water in the channel studied here. Second, the flow of quasi-2D water around a single hydroxyl group is perturbed at a position of tens of cluster radius from its center, as expected for low Reynolds number flows. Even though water is not pinned at the edge of the hydroxyl group, the hydroxyl group screens the flow greatly, with a single, isolated hydroxyl group rendering drag similar to ∼90 nm² pristine graphene walls. Finally, the flow of quasi-2D water through graphene channels featuring randomly distributed hydroxyl groups resembles the fluid flow through porous media. The effective friction factor of the channel increases linearly with the hydroxyl groups' area density up to 0.5 nm^-2 but increases nonlinearly at higher densities. The effective friction factor of the channel can be fitted to a modified Carman equation at least up to a hydroxyl area density of 2.0 nm^-2. These findings help understand the liquid transport in 2D material-based nanochannels for applications including desalination.