Structural influence of electric field direction on water bridges in one-dimensional disjoint nanochannels

Abstract

The orientation of water molecules within nanochannels is pivotal in influencing water transport, particularly under the influence of electric fields. This study delves into the effects of electric field direction on water transport through disjoint nanochannels, a structure with emerging significance. Molecular dynamics simulations were conducted, systematically varying the electric field direction from 0 to 180 degrees. The investigation focused on properties such as occupancy, transport, water bridge formation, and dipole orientation within complete and disjoint nanochannels with gap sizes of 0.2 nm and 0.4 nm. Figure 2 in the main text discloses that the electric field direction has little impact on water flow through complete nanochannels. However, as the size of the nanogap expands, the declining trend of water transfer rate through disjoint nanochannels becomes more distinctive when the electric field direction is shifted from 0 to 90 degrees under an electric field strength of 1 V/nm. Notably, results also revealed distinct behaviors at 90 degrees under an electric field strength of 1 V/nm, where stable water chains, unstable water bridges, and absence of water bridges were observed in complete nanochannels, disjoint nanochannels with 0.2 nm gap, and disjoint nanochannels with 0.4 nm gap, respectively. Moreover, simulations indicated that increasing the electric field strength at a polarization direction perpendicular to the tube axis facilitated water bridge breakdown in disjoint nanochannels. This research sheds light on the intricate interplay between electric field direction and water transport dynamics in disjoint nanochannels, offering valuable insights for various applications.