Molecular dynamics simulation of water conduction within carbon nanotube
- Resource Type
- Authors
- ShunLe Dong; Yi Zhou
- Source
- Chinese Science Bulletin. 58:59-62
- Subject
- Nanotube
Multidisciplinary
Materials science
Nanotechnology
Carbon nanotube
Permeation
Thermal conduction
law.invention
Carbon nanotube quantum dot
Molecular dynamics
Chemical physics
law
Molecule
Tube (fluid conveyance)
General
- Language
- ISSN
- 1861-9541
1001-6538
Water molecule transportation through a single-walled carbon nanotube under a charge influence on tube was simulated. As the charge located at middle tube increases from 0.0e to 0.7e, water molecular orientations develop from a consistent orientation (0⩽q⩽0.4e) to bipolar orientations (L defect, when q⩾0.5e). Water molecule permeation through the channel is almost the same as in charge-free nanotube when q⩽0.2e. As q increases further the permeation decreases sharply. When q=0.6e the permeation becomes negligible and the tube channel effectively closes.