Post date: Mar 02, 2014 10:33:54 PM
The article, "An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method" has been published online in the journal Physical Chemistry Chemical Physics (Impact factor: 3.829). In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. This multi-year effort is the first application of the modified embedded atom method to polymer systems. The accepted article is available on arxiv at http://arxiv.org/abs/1305.2759 and at PCCP at http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/c4cp00027g#!divAbstract.
With collaborators: Sasan Nouranian (Mississippi State University), Mike Baskes (Mississippi State University), Steven Gwaltney (Mississippi State University), Mark Horstemeyer (Mississippi State University)