An Interatomic Potential for Saturated Hydrocarbons Based on the Modified Embedded-atom Method

Nouranian, S., Tschopp, M. A., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2012). An Interatomic Potential for Saturated Hydrocarbons Based on the Modified Embedded-atom Method. Third Biennial Symposium of Predictive Science & Technology in Mechanics & Materials. Center for Advanced Vehicular Systems, Mississippi State University, MS.

Abstract

An interatomic potential was developed for saturated hydrocarbons using the modified embedded-atom method (MEAM). This semi-empirical many-body potential, which is based on the density functional theory, was parameterized for the homologous series of alkanes up to n-octane including select isomers. It was validated and tested for complex alkane and polyolefin (polypropylene) structures. Examples of application to single small molecules and gaseous methane and ethane will be presented. Although the MEAM formalism has traditionally been applied to atomic systems with predominantly metallic bonding, the current work demonstrates, for the first time, the possibility of extending the applicability of the potential to complex molecular systems, such as hydrocarbons and polymers. Since the MEAM potential has already been parameterized for a large number of metallic unary, binary, ternary, carbide, and hydride systems, it can now be applied to complex systems involving, for example, polyolefin-metal interfaces.