Ionic hydration of Na+ inside carbon nanotubes, under electric fields

Ximing Wu, Linghong Lu*, Yudan Zhu, Yingying Zhang, Wei Cao, Xiaohua Lu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Molecular dynamics simulations were performed to study the hydration of Na+ inside carbon nanotubes (CNTs) under external electric fields from 0 to 0.1V/nm. The simulation results show that the hydration of Na+ varies with the electric field intensity (E). The coordination number in the first hydration shell of Na+ increases with the increase of E. The analysis of orientation distributions for water dipole shows the Na+ hydration is strengthened when the direction of external field is aligned with the electric field generated by Na+, and is weakened when these are opposite. When E is aligned with the electric field of Na+, the strength of hydration is non-monotonic as E and reaches its maximum when E is equal to 0.01V/nm. This finding provides some guidance for the application of electric field in ion-transporting channels.

Original languageEnglish
Pages (from-to)1-6
Number of pages6
JournalFluid Phase Equilibria
StatePublished - 5 Sep 2013
Externally publishedYes


  • Carbon nanotube
  • Electric field
  • Ionic hydration
  • Molecular simulation


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