1. Simulating the process of water passing through carbon nanotube Dr. Gerhard Hummer

3. Arm-chair type nanotube http://mailhost.ccs.uky.edu/~ernst/carbontubes/structure.html

4. Water insert into the nanotube www.ks.uiuc.edu/Training/Tutorials/science/nanotubwww.ks.uiuc.edu/Training/Tutorials/science/nanotubes.pdb

5. Lannard-Jones potential A. Waghe, J.C. Rasaiah and G. Hummer. J.Chem.Phys., 117,10789(2002).

6. G. Hummer, J.C. Rasalah & J.P.Noworyta. Nature,414,188(2001).

8. -2.1k B T per water molecule, indepent of tube length S. Vaitheeswaran,J.C.Rasaiah & G. Hummer. J. Chem. Phys.,121,7955(2004).

9. Temperature effect S. Vaitheeswaran,J.C.Rasaiah & G. Hummer. J. Chem. Phys.,121,7955(2004).

10. Effect of external field Thermodynamic properties for the modified tube in a uniform electric field E parallel to the tube axis at T=298K

11. Conclusion Hydrophobic channels can have significant water occupancy despite a reduction in the number of hydrogen bonds compared to the bulk fluid. Small changes in the nanotube-water interactions can lead to large changes in the water occupancy of the channel. Temperature and external field can improve the occupancy probabilities.

13. Water model TIP3P Model Dipole moment Dielec tric const ant Self diffusion, 10 -5 cm 2 /s Average configurati onal energy, kJ mol -1 Densi ty maxi mum, °C Expan sion coeffic ient, 10 -4 °C - 1 TIP3P 2.35 82 5.19 -41.1 -13 9.2