Electric field-dependent ion selectivity in armchair silicon carbide nanotubes: A molecular dynamics study

چکیده مقاله

Utilizing molecular dynamics simulations, this study investigates the mechanisms underlying the transport of magnesium (Mg²⁺) and chloride (Cl⁻) ions through armchair silicon carbide nanotubes (SiCNTs). The simulation framework consisted of a silicon carbide nanotube embedded within a silicon nitride membrane, submerged in an aqueous ionic solution under the influence of an external electric field. Key dynamical and structural properties were analyzed, including ionic current profiles, the potential of mean force, ion retention times within the nanotube, radial distribution functions, and the ratio of water molecules transported relative to ions. The findings reveal a strong correlation between nanotube diameter and ion permeation efficiency, with narrower nanotubes exhibiting distinct selectivity and transport kinetics. This diameter-dependent behavior highlights the potential for tailoring SiCNT dimensions to regulate ion flux. Consequently, the study proposes these nanotube-membrane systems as promising prototypes for the design of biomimetic ion channels or nanofluidic filtration devices. The results underscore the role of nanoscale confinement and electrostatic interactions in modulating ion transport, offering insights for applications in molecular separation technologies and synthetic biological systems. © 2025, Iranian Chemical Science and Technologies Association. All rights reserved.