Influence of Parameters of a Reactive Interatomic Potential on the Properties of Saturated Hydrocarbons

Report No. ARL-TR-7850
Authors: Mark A Tschopp; Sasan Nouranian; Mike I Baskes; Steve R Gwaltney; Mark F Horstemeyer
Date/Pages: January 2017; 62 pages
Abstract: An interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a semiempirical 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 relationship/correlation 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.
Distribution: Approved for public release
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Last Update / Reviewed: January 1, 2017