Molecular Dynamics Simulation of the Effect of Angle Variation on Water Permeability through Hourglass-Shaped Nanopores.

Water transport through aquaporin water channels occurs extensively in cell membranes. Hourglass-shaped (biconical) pores resemble the geometry of these aquaporin channels and therefore attract much research attention. We assumed that hourglass-shaped nanopores are capable of high water permeation like biological aquaporins. In order to prove the assumption, we investigated nanoscale water transport through a model hourglass-shaped pore using molecular dynamics simulations while varying the angle of the conical entrance and the total nanopore length. The results show that a minimal departure from optimized cone angle (e.g., 9° for 30 Å case) significantly increases the osmotic permeability and that there is a non-linear relationship between permeability and the cone angle. The analysis of hydrodynamic resistance proves that the conical entrance helps to reduce the hydrodynamic entrance hindrance. Our numerical and analytical results thus confirm our initial assumption and suggest that fast water transport can be achieved by adjusting the cone angle and length of an hourglass-shaped nanopore.