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Water in carbon nanotubes: Adsorption isotherms and thermodynamic

Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation. By A. Striolo et al. A. Striolo, A. A. Chialvo, K. E. Gubbins & P. T. Cummings. J. Chem. Phys. 122 , 234712 (2005). Dr. Hummer’s work.

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Water in carbon nanotubes: Adsorption isotherms and thermodynamic

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  1. Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation By A. Striolo et al. A. Striolo, A. A. Chialvo, K. E. Gubbins & P. T. Cummings. J. Chem. Phys.122, 234712 (2005).

  2. Dr. Hummer’s work

  3. Adsorption isotherms at 298K

  4. Critical temperature (12,12) (20,20)

  5. Energy profiles

  6. Structure of confined water (8,8) (12,12) (20,20) (10,10)

  7. Radial dependence of the order parameters S and T

  8. Atomic density profiles across the pore diameter (10,10) 248K (8,8) 273K (12,12)

  9. Snapshots for water adsorbed (8,8) 273K (10,10) 248K (12,12)

  10. Dipole-dipole correlation function for confined water Deta is the angle between dipole moments

  11. Diffractograms for water (10,10) (12,12) (8,8)

  12. Conclusion Adsorption isotherms exhibit the typical features of the type V The structure of confined water depends on the diameter High order of confinement for water adsorbed within (8,8), (10,10) induces a disorder to order phase transition with cubic and octagonal

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