Influence of Parameters of a Reactive Interatomic Potential on the Properties of Saturated Hydrocarbons
Technical Report,01 Jan 2015,01 Jun 2016
US Army Research Laboratory Aberdeen Proving Ground United States
Pagination or Media Count:
An interatomic potential for saturated hydrocarbons using the modified embedded-atom method MEAM, a semi empirical many-body potential based on density functional theory, was parameterized to the bond distances, bond angles, and atomization energies at 0 K of a series of alkane structures from methane to n-octane. In this work, the parameters of the MEAM potential were explored through a design of experiments and Latin hypercube sampling approach to better understand how individual MEAM parameters affected several properties of molecules energy, bond distances, bond angles, and dihedral angles and the relationshipcorrelation between various molecules in terms of these properties. The methodology can be easily extended to other potential formulations and can be useful for construction of tests and training sets for interatomic potential development.
- Physical Chemistry