Simulations are carried out in the N V T ensemble with a time step of 1 fs. Three independent simulations are performed for each system, and the reported values are an average of them. Before opening the pores, the systems are equilibrated for 2 ns. Subsequently, the pores are opened, and an electric potential difference of ∆ϕ = +2 V is applied between the piston and the membrane using the constant potential method , as implemented in LAMMPS. As reported in Ref. , an applied electric field corresponding to ∆ϕ = 2 V achieves both high water flux through the membrane and effective salt rejection. The rigid piston moves at a velocity of v = 1 m/s, a commonly used value in similar studies to minimize effects on the atomistic dynamics in the system. The trajectory analyses are performed after the production simulations have run for about 4 -5 ns, during which half of the water molecules are transferred from the feed container to the permeate reservoir.