Mechanistic studies on the anomalous transport behaviors of water molecules in nanochannels of multilayer graphynes

An in-depth understanding of directed transport behaviors of water molecules through nanoporous materials is essential for the design and development of next-generation filtration devices. In this work, we perform molecular dynamics (MD) simulations to explore transport properties of water molecules through nanochannels of multilayer graphyne with different pore sizes. Our simulation results reveal that the orientations of confined water molecules would periodically reverse between two opposite directions as they diffuse along the nanochannels, and such a transport mechanism shows similarities with water transport in aquaporin channels. Further, we observe that, for each orientation reversal, there is an obvious difference in the HB breaking frequency among the three graphyne systems, with an order of graphyne-4 > graphyne-5 > graphyne-3. Besides, the average HB number is found to display a periodic fluctuation with a pulse-like pattern along the diffusion direction, wherein the graphyne-4 system has the maximum fluctuation, while the graphyne-3 system has the minimum one. Such anomalous HB breaking frequency and average HB number fluctuation results finally lead to a nonmonotonic relationship between water diffusion rate and graphyne pore size, and the diffusion order follows graphyne-4 > graphyne-5 > graphyne-3. Herein, we provide a new insight into the transport mechanisms of water molecules through nanoporous materials and our findings open up opportunities for the design and development of high-performance graphyne-based membranes used for water purification and desalination.