Kinetics of water filling the hydrophobic channels of narrow carbon nanotubes studied by molecular dynamics simulations

The kinetics of water filling narrow single-walled carbon nanotubes was studied using molecular dynamics simulations

Kefei Wu; Bo Zhou; Peng Xiu; Wenpeng Qi; Rongzheng Wan; Haiping Fang

2010

Scholarcy highlights

  • The kinetics of water filling narrow single-walled carbon nanotubes was studied using molecular dynamics simulations
  • The time required to fully fill a nanotube was linear with respect to the tube length
  • We observed that water molecules could enter into nanotubes of different lengths, either from one end or from both ends
  • For long tubes, filling generally proceeded from both tube ends over three stages, i.e., filling from one end, filling from both ends, and filling from both ends with the dipole reorientation of water molecules to give a concerted ordering within the fully filled tube
  • Simulations for the reference Lennard-Jones fluid without hydrogen bonds were performed and showed that the filling behavior of water molecules can be attributed to strong intermolecular hydrogen bonding

Need more features? Save interactive summary cards to your Scholarcy Library.