Bond-order potentials with split-charge equilibration: application to C-, H-, and O-containing systems

The Journal of Chemical Physics
M Todd KnippenbergJudith A Harrison

Abstract

A method for extending charge transfer to bond-order potentials, known as the bond-order potential/split-charge equilibration (BOP/SQE) method [P. T. Mikulski, M. T. Knippenberg, and J. A. Harrison, J. Chem. Phys. 131, 241105 (2009)], is integrated into a new bond-order potential for interactions between oxygen, carbon, and hydrogen. This reactive potential utilizes the formalism of the adaptive intermolecular reactive empirical bond-order potential [S. J. Stuart, A. B. Tutein, and J. A. Harrison, J. Chem. Phys. 112, 6472 (2000)] with additional terms for oxygen and charge interactions. This implementation of the reactive potential is able to model chemical reactions where partial charges change in gas- and condensed-phase systems containing oxygen, carbon, and hydrogen. The BOP/SQE method prevents the unrestricted growth of charges, often observed in charge equilibration methods, without adding significant computational time, because it makes use of a quantity which is calculated as part of the underlying covalent portion of the potential, namely, the bond order. The implementation of this method with the qAIREBO potential is designed to provide a tool that can be used to model dynamics in a wide range of systems without signi...Continue Reading

References

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Citations

Feb 6, 2014·Langmuir : the ACS Journal of Surfaces and Colloids·Kathleen E RyanJudith A Harrison
Aug 21, 2013·The Journal of Chemical Physics·Wolf B Dapp, Martin H Müser
Apr 9, 2015·Chemical Reviews·Alexey V Akimov, Oleg V Prezhdo
Jul 12, 2016·Journal of Chemical Theory and Computation·Md Mahbubul IslamAdri C T van Duin
Oct 30, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Sergey V Sukhomlinov, Konstantin S Smirnov

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Software Mentioned

CHARMM
AIREBO
OREBO
qAIREBO
QEq
mbox
vspace

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