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 Walter Cole, Steven J. Stuart

Research output: Contribution to journalConference article

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
StatePublished - Jan 1 2003
EventMaterials and Technology for Hydrogen Economy - Boston, MA., United States
Duration: Dec 1 2003Dec 3 2003

Fingerprint

Carbon Nanotubes
Chirality
chirality
Single-walled carbon nanotubes (SWCN)
Molecular dynamics
Hydrogen
Carbon nanotubes
carbon nanotubes
molecular dynamics
Carbon
Adsorption
adsorption
Computer simulation
hydrogen
carbon
simulation
Nanotubes
nanotubes
field theory (physics)
methodology

All Science Journal Classification (ASJC) codes

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

Cite this

Cheng, Hansong ; Cooper, Alan C. ; Pez, Guido P. ; Kostov, Milen K. ; Cole, Milton Walter ; Stuart, Steven J. / A molecular dynamics simulation study towards understanding the effects of diameter and chirality on hydrogen adsorption in singlewalled carbon nanotubes. In: Materials Research Society Symposium - Proceedings. 2003 ; Vol. 801. pp. 179-184.
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A molecular dynamics simulation study towards understanding the effects of diameter and chirality on hydrogen adsorption in singlewalled carbon nanotubes. / Cheng, Hansong; Cooper, Alan C.; Pez, Guido P.; Kostov, Milen K.; Cole, Milton Walter; Stuart, Steven J.

In: Materials Research Society Symposium - Proceedings, Vol. 801, 01.01.2003, p. 179-184.

Research output: Contribution to journalConference article

TY - JOUR

T1 - A molecular dynamics simulation study towards understanding the effects of diameter and chirality on hydrogen adsorption in singlewalled carbon nanotubes

AU - Cheng, Hansong

AU - Cooper, Alan C.

AU - Pez, Guido P.

AU - Kostov, Milen K.

AU - Cole, Milton Walter

AU - Stuart, Steven J.

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AB - 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.

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