A molecular dynamics simulation study towards understanding the effects of diameter and chirality on hydrogen adsorption in singlewalled carbon nanotubes

Hansong Cheng, Alan C. Cooper, Guido P. Pez, Milen K. Kostov, Milton W. Cole, Steven J. Stuart

Research output: Contribution to journalConference articlepeer-review

Abstract

A force field methodology has been developed for the description of carbon-carbon and carbon-molecular hydrogen interactions that is ideally suited to modeling hydrogen adsorption on single-walled carbon nanotubes (SWNT). The method makes use of existing parameters of potential functions developed for sp2 and sp3 hybridized carbon atoms and allows accurate representation of molecular forces on curved carbon surfaces. This approach has been used in molecular dynamics (MD) simulations for hydrogen adsorption in SWNT. The results reveal significant nanotube deformations, consistent with ab initio MD simulations, and the calculated energies of adsorption at room temperature are comparable to the reported experimental heats of adsorption for H2 in SWNT. The efficiency of this new method has permitted the MD simulation of hydrogen adsorption on a wide range of SWNT types, varying such parameters as nanotube diameter and chirality. The results show that these SWNT physical parameters have a substantial effect on the energies of adsorption and hydrogen capacities.

Original languageEnglish (US)
Pages (from-to)179-184
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume801
DOIs
StatePublished - 2003
EventMaterials and Technology for Hydrogen Economy - Boston, MA., United States
Duration: Dec 1 2003Dec 3 2003

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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