Field-Dependent Dehydration and Optimal Ionic Escape Paths for C₂N Membranes

Most analytic theories describing electrostatically driven ion transport through water-filled nanopores assume that the corresponding permeation barriers are bias-independent. While this assumption may hold for sufficiently wide pores under infinitely small bias, subnanometer finite bias is difficult to interpret analytically. Given recent advances in pore fabrication and rapid progress detailed computer simulations, it important identify understand specific field-induced phenomena arising during transport. Here we consider an atomistic model of subnanoporous C2N membranes. We analyze probability distributions ionic escape trajectories show optimal path switches between two different configurations depending on magnitude. distinct mechanisms contributing changes transport-opposing barriers: a weak one from dehydration strong due asymmetry hydration shells. The simulated current–voltage characteristics compared with solution 1D Nernst–Planck model. Finally, deviation currents estimates large fields consistent observed path.