Simulations of tensile bond rupture in single alkane molecules using reactive interatomic potentials
S Nouranian and SR Gwaltney and MI Baskes and MA Tschopp and MF Horstemeyer, CHEMICAL PHYSICS LETTERS, 635, 278-284 (2015).
Molecular simulations were performed to study the energetics and geometries of bond rupture in single alkane molecules using three reactive hydrocarbon potentials: (1) modified embedded-atom method (MEAM) for saturated hydrocarbons, (2) ReaxFF, and (3) second-generation REBO. The total energy/force versus strain, strain at fracture, and strain energy release were compared for a homologous series of normal alkanes (ethane to undecane) with generalization to polyethylene. The C-C bond distances and C-C-C bond angles were quantified, and a fragment analysis was performed. Overall, the MEAM and ReaxFF potentials are in reasonable agreement with first-principles data with MEAM matching DFT- calculated lowest energy fragments. (c) 2015 Elsevier B.V. All rights reserved.
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