{"content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/system/CH/#CH)"
 "contributor-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
 "description" "This model presents an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM). Nouranian et al. parameterized the potential by fitting to a large experimental and first-principles (FP) database. The database consists of (1) bond distances, bond angles, and atomization energies at 0K of a homologous series of alkanes and their select isomers from methane to n-octane (2) the potential energy curves of H2, CH, and C2 diatomics (3) the potential energy curves of hydrogen, methane, ethane, and propane dimers, i.e., (H2)2, (CH4)2, (C2H6)2, and (C3H8)2, respectively (4) pressure-volume-temperature (PVT) data of a dense high-pressure methane system with a density of 0.5534 g/cc. Nouranian et al. calculated the atomization energies and geometries of a range of linear alkanes, cycloalkanes, and free radicals. The results are compared to those calculated by other commonly used reactive potentials for hydrocarbons (i.e., second-generation reactive empirical bond order (REBO) and reactive force field (ReaxFF)). MEAM reproduced the experimental and/or FP data with accuracy comparable to or better than REBO or ReaxFF. The experimental PVT data for a relatively large series of methane, ethane, propane, and butane systems with different densities were predicted reasonably well by this MEAM potential. Although the MEAM formalism has been applied to atomic systems with predominantly metallic bonding in the past, the current work demonstrates the promising extension of the MEAM potential to covalently bonded molecular systems, specifically saturated hydrocarbons and saturated hydrocarbon-based polymers. \nThe MEAM potential has already been parameterized for many metallic unary, binary, ternary, carbide, nitride, and hydride systems. The current extension to saturated hydrocarbons provides a reliable and transferable potential for atomistic/molecular studies of complex material phenomena involving hydrocarbon-metal or polymer-metal interfaces, polymer-metal nanocomposites, fracture, and failure in hydrocarbon-based polymers, and more. The latter is especially true since MEAM is a reactive potential that allows for dynamic bond formation and bond breaking during a simulation. The results show that MEAM predicts the energetics of two major chemical reactions for saturated hydrocarbons, i.e., breaking a C-C and a C–H bond, reasonably well. However, the current parameterization does not accurately reproduce the energetics and structures of unsaturated hydrocarbons and, therefore, should not be applied to such systems."
 "developer" ["93443148-6634-42c2-9c2f-d78bca1eafb1"
              "30eff733-b49f-4782-a4bc-4e4aac77e2eb"
              "0e306c8e-e851-4a10-a386-96efd1d1a673"
              "05936d64-2312-402a-9873-5b6799e9f6db"
              "f4be9acd-d607-496c-852a-789b0f31a02e"]
 "disclaimer" "The current parameterization does not accurately reproduce the energetics and structures of unsaturated hydrocarbons and, therefore, should not be applied to such systems."
 "doi" "10.25950/c3f6de35"
 "domain" "openkim.org"
 "executables" []
 "extended-id" "MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_001"
 "kim-api-version" "2.2"
 "maintainer-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
 "model-driver" "MEAM_LAMMPS__MD_249792265679_001"
 "potential-type" "meam"
 "publication-year" "2021"
 "source-citations" [{"author" "Nouranian, S. and Tschopp, M. A. and Gwaltney, S. R. and Baskes, M. I. and Horstemeyer, M. F."
                      "doi" "10.1039/C4CP00027G"
                      "journal" "Phys. Chem. Chem. Phys."
                      "month" ""
                      "note" ""
                      "number" "13"
                      "pages" "6233--6249"
                      "recordkey" "MO_354152387712_001a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method"
                      "volume" "16"
                      "year" "2014"}]
 "species" ["C" "H"]
 "title" "MEAM potential for saturated hydrocarbons developed by Nouranian et al. (2014) v001"}