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Vibration and Orientation of Diatomic Molecules Flowing Through Small Carbon Nanotubes

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With their unique long cylindrical shape, carbon nanotubes may one-day form nozzles for nano-scale printing or flow into a chamber. Since the scale of the flowing molecules is similar to the diameter of the nanotubes, molecular vibration, orientation and density become influenced by the confinement during flow. We have studied the flow of diatomic molecules through carbon nanotube nozzles using non-equilibrium molecular dynamics simulations, in an effort to gain a greater understanding about the fundamental properties of such molecules in such a setting. The frequency of vibration of the molecules is shown to be dependent on the density inside the nanotubes and follow the same relation as an experimental micro-scale density-frequency study suggests, although only for nanotubes above a certain diameter. Meanwhile no relation is found between the frequency of vibration and the flow rate. The effect of nanotube diameter on the orientation of the molecules is also examined in detail, showing the transition between axial and radial orientation, with "pull" and "push" effects determining the orientation.
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Keywords: CARBON NANOTUBE; MOLECULAR DYNAMICS SIMULATION; MOLECULAR ORIENTATION; MOLECULAR VIBRATION; NON-EQUILIBRIUM

Document Type: Research Article

Publication date: October 1, 2011

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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