In the ReaxFF development version it is now possible to detect if a molecule is adsorbed to a surface and even distinguish between different adsorbed species. The new species detection allows for an easy tracking of surface reactions throughout a ReaxFF trajectory in particular when used from the GUI.
If we apply this tracking to our water on aluminum ReaxFF GUI tutorial, adsorbed and gaseous waters will be distinguished:
The “H2O(ads)” must be understood as a water molecule adsorbed on a surface via its oxygen atom.
If the molecule is adsorbed on the surface via more than one atom, the naming is adjusted accordingly:
The only input required is a SUPPORT keyword in the geo file (BGF format):
SUPPORT startAtom endAtom
startAtom and endAtom are the first and last atom indices of the support (surface+bulk) part of the model system. Multiple SUPPORT keys are allowed in the input file. If this key is present the molfra.out file will contain something like this (taking the Al-water test as an example and treating the Al slab as support):
Iteration Freq. Molecular formula Molecular mass 0 120 x Al 26.9820 0 61 x H2O 18.0150 0 14 x H2O(ads) 18.0150
Newsletter: tips & tricks, highlights, events
Would you like to keep up to date with the latest developments in the ADF Modeling Suite and the SCM team, learn more about new applications and functionality? Subscribe to our newsletter!
Key conceptsmaterials science Reactivity ReaxFF tips & tricks