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Molecular Dynamics Simulation of Fluid Flow inside Carbon Nanotubes

Moghimi Kheirabadi, Ahmad | 2013

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 45031 (08)
  4. University: Sharif University of Technology
  5. Department: Mechanical Engineering
  6. Advisor(s): Mousavi, Ali
  7. Abstract:
  8. The transport behavior of water molecules inside a model carbon nanotube is investigated by using nonequilibrium molecular dynamics simulations. The shearing stress between the nanotube wall and the water molecules is identified as a key factor in determining the nanofluidic properties. Due to the effect of nanoscale confinement, the effective shearing stress is not only size sensitive but also strongly dependent on the fluid flow rate. Consequently, the nominal viscosity of the confined water decreases rapidly as the tube radius is reduced or when a faster flow rate is maintained. The effect of ion concentration and temperature rise on fluid flow and shearing stress is also investigated. Using molecular dynamics simulations, we investigate the effect of wall roughness on the transport resistance of water molecules inside modified carbon nanotubes. The effective shear stress, which characterizes the strong interaction between liquid molecules and solid wall, is a quantity that dominates the nanofluidic transport resistance. Both the effective shear stress and nominal viscosity arise with the increase of the amplitude or the decrease of the wavelength of roughness. The molecular mechanism is elucidated through the study of the radial density profile, and velocity field of the confined water molecules. The effect of ion concentration and temperature rise on fluid flow, ion transport and shearing stress is also investigated
  9. Keywords:
  10. Molecular Dynamics ; Water ; Shear Stress ; Carbon Nanotubes ; Nominal Viscosity ; Ion Transport ; Roughness

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