Molecular dynamics study of the influence of electric fields on water penetration in metal confined nanochannels

Abstract

Electric field regulation of water penetration in nanochannels is an important method to address membrane fouling issues. Investigating the mechanism of electric field effects on water penetration in metal-confined nanochannels is highly meaningful. This article uses molecular dynamics methods to study the characteristics of water penetration in copper nanochannels. The influence and mechanisms of different types of applied electric fields on the water penetration within the channels were analyzed. The results indicate that applying electric fields in the y and z directions can enhance water penetration efficiency within the channels. Furthermore, a sinusoidal electric field has a greater enhancing effect on water penetration compared to a uniform electric field. Particularly, with a sinusoidal electric field frequency of 50 GHz, favorable water penetration effects were observed, with maximum increases in transport rate and axial diffusion coefficient of 197.5 % and 249.7 % respectively, relative to the absence of an electric field. The sinusoidal electric field exhibited greater capability in accelerating water molecule movement, leading to a rise in system temperature, with a maximum temperature increase of 46.9 %. These findings provide microscopic evidence for the feasibility of electric field regulation of water penetration in nanochannels, offering a theoretical foundation for enhancing nanoconfined water penetration behavior within channels.