Molecular dynamics simulation of polarizable carbon nanotubes

Yinghong Xie, Yong Kong, Huajian Gao, A. K. Soh

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Abstract

This paper is aimed to develop a modified force field for molecular dynamics (MD) simulations of polarizable carbon nanotubes (CNTs). The effects of electrical polarization and the associated electronic degrees of freedom are represented by a network of negative charged shell particles which move relative to the surrounding positively charged carbon atoms in response to an applied electric field. In this setting, the negative and positive charges are exactly balanced so that the total system remains electrically neutral, and the motion of the shell particles relative to their equilibrium positions leads to polarization within the nanotube. Potential applications of the proposed model include simulations of controlled translocation of ions, water and polymers through solid-state CNT membranes.

Original languageEnglish
Pages (from-to)460-465
Number of pages6
JournalComputational Materials Science
Volume40
Issue number4
DOIs
Publication statusPublished - Oct 2007
Externally publishedYes

Keywords

  • Carbon nanotube
  • Molecular dynamics
  • Polarization
  • Shell particle

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