HPC MSU

Publication Abstract

A Parameterized Interatomic Potential for Saturated Hydrocarbons Using the Modified Embedded-Atom Method

Nouranian, S., Baskes, M. I., Tschopp, M. A., Gwaltney, S. R., & Horstemeyer, M. (2014). A Parameterized Interatomic Potential for Saturated Hydrocarbons Using the Modified Embedded-Atom Method. Conference abstract, TMS 2014 Annual Meeting and Exhibition, February 16-20. San Diego, CA.

Abstract

An interatomic potential was developed for saturated hydrocarbons using the modified embedded-atom method (MEAM). The potential was parameterized by fitting to a large experimental and first-principles (FP) database consisting of bond distances/angles and atomization energies at 0 K of a homologous series of alkanes and their select isomers from methane to n-octane as well as the potential energy curves of H2, CH, and C2 diatomics, hydrogen, methane, ethane, and propane dimers, and finally pressure-volume-temperature (PVT) data of a dense methane system. The MEAM-calculated atomization energies and geometries of linear alkanes, cycloalkanes, and free radicals were compared to those calculated by second-generation reactive empirical bond order (REBO) and reactive force field (ReaxFF). MEAM reproduced the experimental and/or FP data with great accuracy, comparable to or better than REBO or ReaxFF. The experimental PVT data for methane, ethane, propane, and butane systems with different densities were predicted reasonably well by MEAM.