{
    "content-origin" "LAMMPS package 29-Feb-2019" 
    "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" 
    "description" "LAMMPS ReaxFF potential for Ammonia Borane ('pair_style reax/c' with potential file ffield.reax.AB and additional controal and charge equilibration information). Quantum mechanical (QM) data were generated describing the single and (if relevant) double and triple bond dissociation for all B/N/O/H combinations. These data were used to derive initial ReaxFF bond parameters, and all calculations were performed using DFT with the B3LYP functional and the Pople 6-311G** basis set.  The training set was then extended with QM data describing angular distortions in a set of small AB-related (AB = H3N-BH3) molecules. These data were used to derive the initial ReaxFF angular parameters.  The training set was finally extended with reaction barriers for key reaction steps such as H2 release from AB, dimerization of H2B-NH2 and reaction energies associated with H2 release from AB and with AB oxidation." 
    "developer" [
        "6ce467a3-345b-4fc6-a837-0baf175ef31c" 
        "c40a738a-fdd2-427f-8dfc-3f191b90fc8b" 
        "ea08f0eb-9359-4f27-bd32-5ba705396ba4" 
        "08ec60a6-d1cd-4152-951d-7c765020b2fa"
    ] 
    "doi" "10.25950/ec892299" 
    "domain" "openkim.org" 
    "extended-id" "Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001" 
    "kim-api-version" "2.1" 
    "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" 
    "potential-type" "reax" 
    "publication-year" "2020" 
    "run-compatibility" "portable-models" 
    "simulator-name" "LAMMPS" 
    "simulator-potential" "reax/c" 
    "source-citations" [
        {
            "author" "Weismiller, Michael R. and van Duin, Adri C. T. and Lee, Jongguen and Yetter, Richard A" 
            "doi" "10.1021/jp100136c" 
            "journal" "Journal of Physical Chemistry A" 
            "number" "17" 
            "pages" "5485--5492" 
            "recordkey" "SM_327381922729_001a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "Reax{FF} Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion" 
            "volume" "114" 
            "year" "2010"
        }
    ] 
    "species" [
        "B" 
        "H" 
        "N" 
        "O"
    ] 
    "title" "LAMMPS ReaxFF potential for Ammonia Borane (B-H-N-O) developed by Weismiller et al. (2010) v001"
}