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In this work, we developed an interatomic potential for saturatedhydrocarbons using the modified embedded-atom method (MEAM), a reactivesemi-empirical many-body potential based on density functional theory and pairpotentials. We parameterized the potential by fitting to a large experimentaland first-principles (FP) database consisting of 1) bond distances, bondangles, and atomization energies at 0 K of a homologous series of alkanes andtheir select isomers from methane to n-octane, 2) the potential energy curvesof H$_2$, CH, and C$_2$ diatomics, 3) the potential energy curves of hydrogen,methane, ethane, and propane dimers, i.e., (H$_2$)$_2$, (CH$_4$)$_2$,(C$_2$H$_6$)$_2$, and (C$_3$H$_8$)$_2$, respectively, and 5)pressure-volume-temperature (PVT) data of a dense high-pressure methane systemwith the density of 0.5534 g/cc. We compared the atomization energies andgeometries of a range of linear alkanes, cycloalkanes, and free radicalscalculated from the MEAM potential to those calculated by other commonly usedreactive potentials for hydrocarbons, i.e., second-generation reactiveempirical bond order (REBO) and reactive force field (ReaxFF). MEAM reproducedthe experimental and/or FP data with accuracy comparable to or better than REBOor ReaxFF. The experimental PVT data for a relatively large series of methane,ethane, propane, and butane systems with different densities were predictedreasonably well by MEAM. Although the MEAM formalism has been applied to atomicsystems with predominantly metallic bonding in the past, the current workdemonstrates the promising extension of the MEAM potential to covalently bondedmolecular systems, specifically saturated hydrocarbons and saturatedhydrocarbon-based polymers.

An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method