CONDITIONED_DISTANCE and the adsorption of H+ onto a surface
Luca
lcb... at gmail.com
Tue Oct 17 15:56:42 UTC 2017
Dear all,
I am trying to study the H+ transfer from water to a surface.
The H+ in solution is present as H3O+ so in principle I have to use one CV
(CV1) to split/form the H3O+ (H2O ---H+) and a second CV (CV2 to)drive the
H+ eventually onto the surface.
CV1, I could used Coordination Number over KINDS_FROM H, KINDS_TO O.
For the second CV I would use the projection along Z axis (perpendicular to
the surface) of the H+ atom with respect the surface, maintaining the H+
indistinguiscible.
It seems to me that this is more or less what the CONDITIONED_DISTANCE do.
Nevertheless, I did not understand how actually it works. Where, can I
find more info about that?
I understood:
when H+ has a coordination number equal to zero ( e.g. KINDS_FROM H,
KINDS_TO O and R0 1.3) the distance between the H+ and an atom at the
surface is evaluated and so on.
ATOMS_DISTANCE: it should be the distance between the delocalized H+ and an
atom of the surface. Actually, I would to use the z-projection, somethin
like the
"plane distance CV", but to grasp the process also only one atom of the
surface distance could work. However, if there are not other options, I
could try to add z-projection in the code.
Any advice is greatly appreciated.
Luca
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171017/12a69135/attachment.htm>
More information about the CP2K-user
mailing list