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A computational study of flows in carbon nanotubes

Jens Walther*, a and Petros Koumoutsakosa, b

aInstitute of Computational Sciences, ETH Zurich
Zurich, 8092 Switzerland

bAlso at CTR, NASA Ames, 202A-1,
Moffett Field, CA-94035, USA

This is an abstract for a presentation given at the
Eighth Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is available on the web.


Carbon nanotube arrays are presently being examined as a unique sensor technology that will enable a new class of innovative micro/nano-instruments for biological applications. Two such examples involve

  1. the development of artificial stereocillia devices that will be used to identify acoustic signals in a fluid environment.
  2. the development of DNA sequencing sieves by exploiting the phenomenon of electrophoresis.

A key aspect of these devices is the interaction of the surrounding fluid with the carbon nanotube arrays.

We are currently conducting molecular dynamics simulations of aqueous and mono-atomic fluids around or inside arrays of carbon nanotubes. The interaction potentials are a Morse and harmonic cosine angle potential between the carbon atoms, and a Lennard-Jones potential between the carbon and fluid atoms. The water is modelled by the flexible SPC model by Teleman, Jonsson and Engstrom (1987), which includes a harmonic bond and angle potential in addition to the Coulombic potential. The latter is computed applying a simple truncation or via a novel particle-particle-particle-mesh matrix-influence technique.

The final paper will present our findings on:

  • thermodynamic properties of mono-atomic fluids and water confined in carbon nanotubes.
  • stiffness properties of carbon nanotubes in aqueous solutions.

*Corresponding Address:
Jens Walther
Institute of Computational Sciences, ETH Zurich
Sonneggstrasse 3
Zurich, 8092 Switzerland


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