Effect of filling on the compressibility of carbon nanotubes: Predictions from molecular dynamics simulations

Heather Trotter, Roshenda Phillips, Boris Ni, Yanhong Hu, Susan B. Sinnott, Paul T. Mikulski, Judith A. Harrison

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

The compressibility of filled and empty (10, 10) carbon nanotubes (CNTs) is examined using classical molecular dynamics simulations. The filled nanotubes contain C 60, CH 4, Ne, n-C 4H 10, and n-C 4H 7 molecules that are covalently cross-linked to the inner CNT walls. In addition, nanotubes filled with either a hydrogen-terminated carbon nanowire or a carbon nanotube of comparable diameter is also considered. The forces on the atoms are calculated using a many-body reactive empirical bond-order potential and the adaptive intermolecular reactive empirical bond-order potential for hydrocarbons. The butane-filled system shows a unique yielding behavior prior to buckling that has not been observed previously. Cross-linking the molecules to the inner CNT walls is not predicted to affect the stiffness of the filled nanotube systems and removes the yielding response. The mechanical response of the nanowire filled CNT is remarkably similar to the response of the similarly sized multiwalled CNT.

Original languageEnglish (US)
Pages (from-to)536-541
Number of pages6
JournalJournal of Nanoscience and Nanotechnology
Volume5
Issue number4
DOIs
StatePublished - Dec 1 2005

All Science Journal Classification (ASJC) codes

  • Medicine(all)

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