Modulation of K+/Na+ Selective Transport Kinetics via Charge and Alkyl Chain Length of Edge-modified Carbon Nanotubes

doi:10.1007/s40242-026-6177-y

Abstract

Abstract: The respective and coupled contributions of electrostatic charge and steric hindrance at the nanopore entrance to ion transport remain poorly understood. Molecular dynamics simulations were employed to investigate potassium and sodium ion transport through edge-functionalized carbon nanotubes, focusing on how charge and chain length of grafted groups modulate ion permeation. It turns out that positively charged short chains promote chloride transport; strong sodium-chloride pairing drives sodium ions backward while potassium migrates forward, achieving complete spatial separation. For negatively charged groups, a four-state selectivity progression emerges from competition between ion hydration and group coordination. Long chains enhance potassium selectivity by disrupting hydration shells more effectively. This work provides atomic-level design principles for functionalized carbon nanotube ion channels and offers insights into transport mechanisms in confined nanofluidic systems.

Key words: Carbon nanotube (CNT), Molecular dynamics, Real first interface

LIU Rui, ZHANG Cheng, CHEN Rixuan, ZHANG Yuanshuo, YAN Tianjing, CAO Menghao, SONG Yichong, HUANG Menglian, XIA Fan. Modulation of K⁺/Na⁺ Selective Transport Kinetics via Charge and Alkyl Chain Length of Edge-modified Carbon Nanotubes[J]. Chemical Research in Chinese Universities, 2026, 42(5): 1449-1460.

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Modulation of K⁺/Na⁺ Selective Transport Kinetics via Charge and Alkyl Chain Length of Edge-modified Carbon Nanotubes

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