Water flow modeling through a graphene-based nanochannel: theory and simulation.

Understanding the behavior of water molecule transport through artificial nano-channels is essential in designing novel nanofluidic devices that could be used especially in nanofiltration processes. In this study, using nonequilibrium molecular dynamics (MD) simulations, we simulated the water flow through different graphene-based channels to investigate the influences of some key factors such as the channel thickness and applied pressure on the water flow. It was demonstrated that the water flow was enhanced by increasing the applied pressure and channel thickness. Our results indicated that a third order polynomial curve could describe the variation of the water flow as a function of the channel thickness and the applied pressure. In addition, we improved the hydrodynamics equation used to consider the water flow through nano-channels, by adding two terms to describe the slip effect and the entrance/exit effect, in which the first term increased the water flow rate, while the second term reduced it. This study may be helpful in designing high-performance graphene-based membranes with some practical applications such as desalination.