On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes

Article Abstract:

A systematic molecular dynamics study shows that the contact angle of a water droplet on graphite changes significantly as a function of the water-carbon interaction energy. As variation of the droplet size is observed in the range from 1000 to 17500 water molecules and the line tension is determined to be positive.

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A computational study of molecular diffusion and dynamic flow through carbon nanotubes

Article Abstract:

It has been possible to model the diffusive and dynamic flow of ethane, methane and ethylene molecules through single-walled carbon nanotubes. For molecular diffusion, the technique used to calculate the van der Waals interactions plays a significant part in determining diffusion coefficients and mobilities.

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Separation of organic molecular mixture in carbon nanotubes and bundles: molecular dynamics simulations

Article Abstract:

The diffusive flow of binary molecular mixtures through single-walled carbon nanotubes is investigated by using a molecular dynamics simulations technique. It was found that the degree of separation predicted depends on whether the nanotubes are in bundles.

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