Effect of channel roughness on the particle diffusion and permeability of carbon nanotubes in reverse electrodialysis process applying molecular dynamics simulation

Abstract

Innovative technology and methods are crucial for making pure and refreshing water. Two main methods are present to delete soluble salts from water: membrane processes and thermal processes. A beneficial membrane technique is reverse electrodialysis. This research used molecular dynamics (MD) simulation to investigate how channel roughness affected particle diffusion and permeability in carbon nanotubes (CNTs) via the reverse electrodialysis process. The results indicate that adding roughness in the CNT duct increased the force between the primary fluid and the duct. Using an armchair-edged CNT structure maximized the electric current in the sample. Furthermore, the roughness increased the intensity of force in the channel, which was due to gravity, leading to a decrease in the mobility of fluid particles. Additionally, several broken hydrogen bonds inside the simulation box increased from 116 to 128 in the duct sample with roughness.

Keywords: Carbon nanotube; Channel geometry; Channel roughness; Electrodialysis; Molecular dynamics simulation; Reverse electrodialysis.