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O'Connor TC, Andzelm J, Robbins MO. AIREBO-M: a reactive model for hydrocarbons at extreme pressures. J Chem Phys. 2015;142(2):024903doi: 10.1063/1.4905549.
O'Connor, T. C., Andzelm, J., & Robbins, M. O. (2015). AIREBO-M: a reactive model for hydrocarbons at extreme pressures. The Journal of chemical physics, 142(2), 024903. https://doi.org/10.1063/1.4905549
O'Connor, Thomas C, et al. "AIREBO-M: a reactive model for hydrocarbons at extreme pressures." The Journal of chemical physics vol. 142,2 (2015): 024903. doi: https://doi.org/10.1063/1.4905549
O'Connor TC, Andzelm J, Robbins MO. AIREBO-M: a reactive model for hydrocarbons at extreme pressures. J Chem Phys. 2015 Jan 14;142(2):024903. doi: 10.1063/1.4905549. PMID: 25591383.
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J Chem Phys. 2015 Jan 14;142(2):024903. doi: 10.1063/1.4905549.

AIREBO-M: a reactive model for hydrocarbons at extreme pressures.

The Journal of chemical physics

Thomas C O'Connor, Jan Andzelm, Mark O Robbins

Affiliations

  1. Department of Physics and Astronomy, Johns Hopkins University, Baltimore, Maryland 21218, USA.
  2. Macromolecular Science and Technology Branch, U.S. Army Research Laboratory, Aberdeen, Maryland 21005, USA.

PMID: 25591383 DOI: 10.1063/1.4905549

Abstract

The Adaptive Intermolecular Reactive Empirical Bond Order potential (AIREBO) for hydrocarbons has been widely used to study dynamic bonding processes under ambient conditions. However, its intermolecular interactions are modeled by a Lennard-Jones (LJ) potential whose unphysically divergent power-law repulsion causes AIREBO to fail when applied to systems at high pressure. We present a modified potential, AIREBO-M, where we have replaced the singular Lennard-Jones potential with a Morse potential. We optimize the new functional form to improve intermolecular steric repulsions, while preserving the ambient thermodynamics of the original potentials as much as possible. The potential is fit to experimental measurements of the layer spacing of graphite up to 14 GPa and first principles calculations of steric interactions between small alkanes. To validate AIREBO-M's accuracy and transferability, we apply it to a graphite bilayer and orthorhombic polyethylene. AIREBO-M gives bilayer compression consistent with quantum calculations, and it accurately reproduces the quasistatic and shock compression of orthorhombic polyethlyene up to at least 40 GPa.

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