{"description" "LAMMPS Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential with Lennard-Jones long-range interactions for C-H systems ('pair_style airebo' with potential file CH.airebo).\n\nAbstract:\n\nA potential function is presented that can be used to model both chemical reactions and intermolecular interactions in condensed-phase hydrocarbon systems such as liquids, graphite, and polymers. This potential is derived from a well-known dissociable hydrocarbon force field, the reactive empirical bond-order potential. The extensions include an adaptive treatment of the nonbonded and dihedral-angle interactions, which still allows for covalent bonding interactions. Torsional potentials are introduced via a novel interaction potential that does not require a fixed hybridization state. The resulting model is intended as a first step towards a transferable, empirical potential capable of simulating chemical reactions in a variety of environments. The current implementation has been validated against structural and energetic properties of both gaseous and liquid hydrocarbons, and is expected to prove useful in simulations of hydrocarbon liquids, thin films, and other saturated hydrocarbon systems.
"
 "content-origin" "LAMMPS package 12-Dec-2018"
 "title" "LAMMPS AIREBO-LJ potential for C-H developed by Stuart, Tutein, and Harrison (2000) v000"
 "domain" "openkim.org"
 "kim-api-version" "2.1"
 "simulator-potential" "airebo"
 "potential-type" "airebo"
 "extended-id" "Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000"
 "doi" "10.25950/4659dfb8"
 "source-citations" [{"author" "Stuart, Steven J.  and Tutein, Alan B. and Harrison, Judith A."
                      "title" "A reactive potential for hydrocarbons with intermolecular interactions"
                      "journal" "Journal of Chemical Physics"
                      "volume" "112"
                      "number" "14"
                      "pages" "6472--6486"
                      "year" "2000"
                      "doi" "10.1063/1.481208"
                      "recordtype" "article"
                      "recordprimary" "recordprimary"
                      "recordkey" "SM_069621990420_000a"}]
 "species" ["C" "H"]
 "creator" "Ellad Tadmor"
 "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
 "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
 "simulator-name" "LAMMPS"
 "publication-year" "2019"}