Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
Fe/O/H
The follow information is reproduced from:
"Aryanpour, M.; van Duin, A. C. T.; Kubicki,
J. D. J. Phys. Chem. A 2010, 114, 6298-6307"
- The initial force field parameters for the
Fe-Fe parameters were taken from an
earlier force field development
project on bulk-iron metal, based on
DFT-calculations on antiferromagnetic
BCC and FCC. The DFT data can
be found in Ref 31 of the above-mentioned manuscript.
The O/H parameters were taken from the ReaxFF bulk
water description. The Fe/Fe and O/H parameters were
kept fixed to these initial values,
whereas the Fe/O parameters were reoptimized
against the quantum mechanical results
presented in the above-mentioned manuscript.
- Detailed information on the force field parameters
is given in the supporting information of the above mentioned
manuscript.
