Investigation of water flow from graphene membrane by molecular dynamics simulation

Abstract

The pressure-driven water transport inside the nanochannel formed by GE bilayers is studied via molecular dynamics simulation. The drift of water was carried out by using an external force. The effect of changing the external force on the fluid and the geometry of the channel on flow rate, density distribution and diffusion coefficient were studied. The simulations show that water is the layer structure when it passes through the nanochannel. Also, with the increase of external force applied on water molecules, the velocity of the flow has increased. By changing the pressure difference, the permeability and the water flow rate increase. As the pressure difference increases from 100 to 500 MPa, the flow rate increases more than 45 times. The results also showed that in a given cross-sectional area, the square nanochannel has the highest flow rate. This study paves the way for the design and application of graphene-based nanomaterials in nanofiltration and water treatment technologies in the future.

Keywords

• molecular dynamics
• water flow
• graphene membrane
• nano flow