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Simulating the process of water passing through carbon nanotube

Simulating the process of water passing through carbon nanotube. Dr. Gerhard Hummer. Arm-chair type nanotube. http://mailhost.ccs.uky.edu/~ernst/carbontubes/structure.html. Water insert into the nanotube. www.ks.uiuc.edu/Training/Tutorials/science/nanotub es.pdb. Lannard-Jones potential.

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Simulating the process of water passing through carbon nanotube

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

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

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

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

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

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

  7. -2.1kBT per water molecule, indepent of tube length S. Vaitheeswaran,J.C.Rasaiah & G. Hummer. J. Chem. Phys.,121,7955(2004).

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

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

  10. 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.

  11. Water model TIP3P

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