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{"creator" "Ellad Tadmor"
"content-origin" "LAMMPS package 29-Feb-2019"
"contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
"description" "LAMMPS ReaxFF potential for C-H-O-V systems ('pair_style reax/c' with potential file ffield.reax.V_O_C_H and additional control and charge equilibration information). The force field parameters were fit to a large quantum mechanics (QM) training set containing over 700 structures and energetics related to bond dissociations, angle and dihedral distortions, and reactions between hydrocarbons and vanadium oxide clusters. In addition, the training set contains charge distributions for small vanadium oxide clusters and the stabilities of condensed-phase systems including V2O5, VO2, and V2O3 in addition to metallic V (V0)."
"doi" "10.25950/dade9954"
"domain" "openkim.org"
"extended-id" "Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001"
"kim-api-version" "2.1"
"maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
"potential-type" "reax"
"publication-year" "2020"
"simulator-name" "LAMMPS"
"simulator-potential" "reax/c"
"source-citations" [{"author" "Chenoweth, Kimberly and van Duin, Adri C. T. and Persson, Petter and Cheng, Mu-Jeng and Oxgaard, Jonas and Goddard, William A."
"doi" "10.1021/jp802134x"
"journal" "Journal of Physical Chemistry C"
"number" "37"
"pages" "14645--14654"
"recordkey" "SM_429148913211_001a"
"recordprimary" "recordprimary"
"recordtype" "article"
"title" "Development and Application of a {ReaxFF} Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts"
"volume" "112"
"year" "2008"}]
"species" ["C" "H" "O" "V"]
"title" "LAMMPS ReaxFF potential for reactions between hydrocarbons and vanadium oxide clusters (C-H-O-V) developed by Chenoweth et al. (2008) v001"}
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