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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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