Calculation of diffusion coefficients of water and alkanes through single-walled carbon nanotubes from simulations
Recent experimental work has shown that membranes containing aligned carbon nanotubes exhibit transport rates for gases and liquids that are orders of magnitude larger than rates predicted from Knudsen or hydrodynamic no-slip flow. We present atomically detailed simulations of diffusion of water and alkanes through single-walled carbon nanotubes. The self, corrected, and transported diffusivities are calculated for liquid-like densities of water and alkanes in nanotubes using equilibrium molecular dynamics, with thermodynamic correction factors computed from Monte Carlo adsorption isotherm calculations. We also present the zero-coverage diffusivities for these fluids. We discuss the results in comparison with bulk fluid self-diffusivities and experimental data for flow through nanotubes membranes.
- Research Organization:
- National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
- Sponsoring Organization:
- USDOE - Office of Fossil Energy (FE)
- DOE Contract Number:
- None cited
- OSTI ID:
- 916942
- Report Number(s):
- DOE/NETL-IR-2007-224; TRN: US200816%%57
- Resource Relation:
- Conference: 234th American Chemical Society (ACS) National Meeting, Boston, MA, Aug. 19-23, 2007
- Country of Publication:
- United States
- Language:
- English
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