Distinct element method for multiscale modeling of cross-linked carbon nanotube bundles: From soft to strong nanomaterials

Igor Ostanin, Roberto Ballarini, Traian Dumitricə

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

Predicting the impact of cross-links on the mechanics of carbon nanotube-based materials is a challenging endeavor, as the micro- and nanostructure is composed of continuous nanofibers, discontinuous interfaces, and covalent bridges. Here we demonstrate a new modeling solution in the context of the distinct element method (DEM). By representing nanotubes as bonded cylinder segments undergoing van der Waals adhesion, viscous friction, and contact bonding, we are able to simulate how cross-linking transforms a soft bundle into a strong one. We predict that the sp3-sp cross-links formed by interstitial carbon atoms can improve the tensile strength by an order of magnitude, in agreement with experiment and molecular dynamics simulations. The DEM methodology allows performing the multiscale simulation needed for developing strategies to further enhance the mechanical performance.

Original languageEnglish (US)
Pages (from-to)19-25
Number of pages7
JournalJournal of Materials Research
Volume30
Issue number1
DOIs
StatePublished - Sep 23 2014

Keywords

  • Nanostructure
  • Simulation
  • Stress/strain relationship

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