Predictions of a Spiral Diffusion Path for Nonspherical Organic Molecules in Carbon Nanotubes

Zugang Mao, Susan B. Sinnott

Research output: Contribution to journalArticlepeer-review

55 Scopus citations

Abstract

The diffusive behavior of ethane and ethylene in single-walled carbon nanotubes is investigated using classical molecular dynamics simulations and density functional theory calculations. At low molecular densities, these nonspherical molecules follow a spiral path inside nanotubes with diameters of [Formula presented], which maximizes the interaction of molecular C-C bonds with the C-C bonds in the nanotubes. Spherical molecules, such as methane, are not predicted to follow a spiral diffusion path. This result quantifies the manner in which molecular shape and chemical bonding affects molecule-nanotube interactions and indicates the generality of spherical transport through nanotubes.

Original languageEnglish (US)
JournalPhysical review letters
Volume89
Issue number27
DOIs
StatePublished - 2002

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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