Dynamics and density profile of water in nanotubes as one-dimensional fluid.
The transport and structural properties of water confined in nanotubes with different diameters were studied by molecular dynamics (MD) simulation. The effects of pore size, molecule-wall interaction, and the helicity of CNT on the diffusivity, thermal conductivity, and shear viscosity as well as density profile were analyzed. For diffusivity, in model NT > in armchair CNT > in zigzag CNT at similar conditions. However in contrast to the diffusivity, the thermal conductivity and the shear viscosity increase as the pore size decreases, in zigzag CNT > in armchair CNT > (or approximately ) in model NT. The ordered layer distribution of water molecules in nanotubes is clear. It suggests the structure of fluid in the zigzag CNTs is more ordered, and more solidlike. In the nanotubes, where the molecule and the pore dimensions are of similar order of magnitude, the nature of water-water and water-wall interactions, the confinement effect of space, and the helicity of CNT become more significant.
Liu
Yingchun
Y
Department of Chemistry, Zhejiang University, Hangzhou, PR China.
Wang
Qi
Q
Zhang
Li
L
Wu
Tao
T
D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry; D014783:Viscosity; D014867:Water / Q000737:chemistry
D037742:Nanotubes, Carbon; D014867:Water