R.Ansari, E.Kazemi. Detailed Investigation Into a Single Water Molecule Entering Carbon Nanotubes[J]. Applied Mathematics and Mechanics, 2012, 33(10): 1199-1210. doi: 10.3879/j.issn.1000-0887.2012.10.006
Citation: R.Ansari, E.Kazemi. Detailed Investigation Into a Single Water Molecule Entering Carbon Nanotubes[J]. Applied Mathematics and Mechanics, 2012, 33(10): 1199-1210. doi: 10.3879/j.issn.1000-0887.2012.10.006

Detailed Investigation Into a Single Water Molecule Entering Carbon Nanotubes

doi: 10.3879/j.issn.1000-0887.2012.10.006
  • Received Date: 2011-11-28
  • Rev Recd Date: 2012-03-27
  • Publish Date: 2012-10-15
  • The behavior of a water molecule while entering carbon nanotubes (CNTs) was studied. The LennardJones potential function together with the continuum approximation was used to obtain the van der Waals interaction between a singlewalled carbon nanotube (SWCNT) and a single water molecule. Three orientations were chosen for water molecule as the centre of mass located on the axis of nanotube. Extensive studies on the variations of force, energy and velocity distributions were performed by varying the nanotube radius and the orientations of water molecule. The force and energy distributions were validated by those obtained from molecular dynamics (MD) simulations. The acceptance radius of nanotube for sucking the water molecule inside was derived also specified in which limit of radii, nanotube was favorable to absorb water molecule. The velocities of a single water molecule while entering nanotubes were calculated and maximum entrance and interior velocity for different orientations were assigned.
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