{"title" "LAMMPS ReaxFF potential for Fe-H-O systems developed by Aryanpour, van Duin, and Kubicki (2010) v000" "content-origin" "LAMMPS package 29-Feb-2019" "extended-id" "Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000" "species" ["Fe" "H" "O"] "simulator-name" "LAMMPS" "creator" "Ellad Tadmor" "description" "LAMMPS ReaxFF potential for Fe-H-O systems ('pair_style reax/c' with potential file ffield.reax.Fe_O_C_H and additional control and charge equilibration information). 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." "doi" "10.25950/66db8e67" "source-citations" [{"title" "Development of a Reactive Force Field for Iron--Oxyhydroxide Systems" "author" "Aryanpour, Masoud and van Duin, Adri C. T. and Kubicki, James D." "journal" "Journal of Physical Chemistry A" "volume" "114" "number" "21" "pages" "6298--6307" "year" "2010" "doi" "10.1021/jp101332k" "recordtype" "article" "recordkey" "SM_222964216001_000a"}] "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" "publication-year" "2019" "kim-api-version" "2.1" "simulator-potential" "reax/c" "potential-type" "reax" "domain" "openkim.org"}