Molecular dynamics of transient oil flows in nanopores. II. Density profiles and molecular structure for decane in carbon nanotubes.

@article{Supple2005MolecularDO,
  title={Molecular dynamics of transient oil flows in nanopores. II. Density profiles and molecular structure for decane in carbon nanotubes.},
  author={Shane Supple and Nicholas Quirke},
  journal={The Journal of chemical physics},
  year={2005},
  volume={122 10},
  pages={104706}
}
We report molecular dynamics simulations of nanotubes imbibing decane at an oil/vapor interface at 300 K. We find that the smallest (7,7) nanotubes imbibe extremely rapidly (< or =800 ms), with the imbibition speed slowing as the tube's radius increases. The density profiles of the imbibing fluid in the pores are analyzed as a function of time. We find that the imbibing liquid is well described by the advection-diffusion equation and present expressions for the density profiles (in x and t) of… CONTINUE READING