A Computational Study of Molecular Diffusion and Dynamic Flow through Carbon Nanotubes

@inproceedings{Mao2000ACS,
  title={A Computational Study of Molecular Diffusion and Dynamic Flow through Carbon Nanotubes},
  author={Zugang Mao and Susan B. Sinnott},
  year={2000}
}
Molecular dynamics simulations are used to study the flow of methane, ethane, and ethylene through carbon nanotubes at room temperature. The interatomic forces in the simulations are calculated using a classical, reactive, empirical bond-order hydrocarbon potential coupled to Lennard−Jones potentials. The simulations show that the intermolecular and molecule−nanotube interactions strongly affect both dynamic molecular flow and molecular diffusion. For example, molecules with initial… CONTINUE READING

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