A dissipative particle dynamics model of carbon nanotubes

Orly Liba, David Kauzlaric, Zeev R. Abrams, Yael Hanein, Andreas Greiner, Jan G. Korvink

Research output: Contribution to journalArticlepeer-review

Abstract

A mesoscale dissipative particle dynamics model of single wall carbon nanotubes (CNTs) is designed and demonstrated. The coarse-grained model is produced by grouping together carbon atoms and by bonding the new lumped particles through pair and triplet forces. The mechanical properties of the simulated tube are determined by the bonding forces, which are derived by virtual experiments. Through the introduction of van der Waals interactions, tube-tube interactions were studied. Owing to the reduced number of particles, this model allows the simulation of relatively large systems. The applicability of the presented scheme to model CNT based mechanical devices is discussed.

Original languageEnglish
Pages (from-to)737-748
Number of pages12
JournalMolecular Simulation
Volume34
Issue number8
DOIs
StatePublished - Jul 2008

Keywords

  • Carbon nanotubes
  • Dissipative particle dynamics model
  • Suspended tubes
  • Vibrating tubes

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