[CP2K-user] [CP2K:18976] Help on adding limit potential to do AIMD simulation in CP2K

[horin cham]

Dear all,

I wanted to do a simulation of water molecules inducing catalyst surface 
remodeling, so I wanted to implement the addition of a limiting potential 
to bring water molecules close to the catalyst surface, leading to catalyst 
surface remodeling.

This was done by referring to the SI section of this literature 
(doi.org/10.1021/acscatal.8b01232) 

I have set the limiting potential in the inp file as follows. Where 1-141 
is specified for all atoms in the water molecule, Z0 is taken as the 
z-value of the catalyst surface, and B is approximated by the calculation 
of the reference formula.






*  &EXTERNAL_POTENTIAL    ATOMS_LIST 1..141    FUNCTION -1 * (1 - ((Z - Z0) 
/ B)^12) / (1 - ((Z - Z0) / B)^24)    VALUES [eV] 0.20 [angstrom] 5.0    
PARAMETERS B Z0  &END EXTERNAL_POTENTIAL&END FORCE_EVAL*
Running 2.7ps with NVT resulted in some of the water molecules going up and 
some going down, and no dissociation of the water molecules was found to 
occur. So, my question is : 1.Does this mean that the effect of the 
catalyst (Cu2O) surface on the adsorption of water molecules is stronger 
than the effect of the confining potential (i.e., running NVT without 
confining potential also gives this result, and adding confining potential 
is not very useful?) 2. What should I do if I want all water molecules 
above the vacuum layer to be close to the catalyst surface, or even if 
water dissociation occurs?

Your help would be greatly appreciated!

All the best,
chorin.


-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/7bf8fff8-936f-4d3f-86d9-f6b65b7cde49n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230626/76c16358/attachment.htm>