Supplementary Information

Details on the DFT-based partial charge calculations, partial charge distributions for the considered hBN nanopores, snapshots of the AIMD simulations demonstrating the functionalization of hBN nanopores, information about the FF used in the water desalination simulations, individual ion rejection data, analysis of the stability of MD simulations performed using the proposed force field, analysis of water permeance and salt rejection using longer simulation times