[Pw_forum] Dehydration reaction with QE

[Guntram Schmidt]

Dear All,

I'd like to know, wether QE is capable of modelling a dehydration 
reaction? As far as I've seen, the NEB method is suitable only for 
solid-state reactions with retention of the stoichiometry...

I have a sodium sulfonate, which degrades from a tetrahydrate to a 
dihydrate in a topotactic way and I'd like to know, which water 
molecules are the ones that stay in the crystals and which are the ones, 
that leave...
I tried to simply remove the questioned molecules and do a vc-relax - 
but it didn't "move" very much. Maybe this method is tuneable - using 
some "extra forces"?

Thanks a lot for help,
Guntram


Guntram Schmidt
University of Halle/Saale, Germany