Molecular Dynamics Simulation of Fluid Flow inside Carbon Nanotubes, M.Sc. Thesis Sharif University of Technology ; Mousavi, Ali (Supervisor)
Abstract
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....
Cataloging briefMolecular Dynamics Simulation of Fluid Flow inside Carbon Nanotubes, M.Sc. Thesis Sharif University of Technology ; Mousavi, Ali (Supervisor)
Abstract
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....
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