Water molecules in CNT-Si₃N₄ membrane: Properties and the separation effect for water-alcohol solution

Water confined in carbon nanotubes (CNTs) has been intensively studied because of its unique properties and potential for various applications and is often embedded in silicon nitride (Si₃N₄) membranes. However, the understanding of the influence of Si₃N₄ on the properties of water in CNTs lacks clarity. In this study, we performed molecular dynamics simulations to investigate the effect of the Si₃N₄ membrane on water molecules inside CNTs. The internal electric field generated in the CNTs by the point charges of the Si₃N₄ membrane changes the structure and dynamical properties of water in the nanotubes, causing it to attain a disordered structure. The Si₃N₄ membrane decreases the diffusivity of water in the CNTs; this is because the Coulomb potential energy (i.e., electrostatic interaction) of water decreases owing to the presence of Si₃N₄, whereas the Lennard-Jones potential energy (i.e., van der Waals interaction) does not change significantly. Furthermore, electrostatic interactions make the water structure more stable in the CNTs. As a result, the Si₃N₄ membrane enhances the separation effect of the water-methanol mixture with CNTs in the presence of an external electric field. Furthermore, the threshold of the external electric field strength to induce water-methanol separation with CNTs is reduced owing to the presence of a silicon nitride membrane.