Up: ``Decorating" the nanotubes
Previous: Modifying the VdW parameters
Now that you know how to change the VdW parameter, here are a few more experiments that you can do.
- When you made the pore larger by reducing the carbons' radii,
you decreased the surface of the favorable VdW interactions between
the permeating water molecules and the nanotube. Instead of being
surrounded by carbon, the waters are now only attracted to one side,
and therefore the water-nanotube interaction is much smaller. Can
you change the carbon's VdW maximum binding energy (epsilon in
the parameter file) so that the water file remains stable inside the
pore (as opposed to leaving the pore as before), while still keeping
a small carbon VdW radius parameter of 0.5?
- Revert your changes by recopying the original parameter
file. What happens if you slightly increase the carbons' VdW radius
parameter so as to increase the contact area with water? How can you
observe this increased interaction in your water file? Can you find
the optimal epsilon that will maximize the number of water
molecules in the pore?
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