[Pw_forum] Dehydration reaction with QE
guntram.schmidt at chemie.uni-halle.de
Mon Aug 15 12:21:12 CEST 2011
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,
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,
University of Halle/Saale, Germany
More information about the users