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• W2022550026 endingPage "164701" @default.
• W2022550026 startingPage "164701" @default.
• W2022550026 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 significant computational cost. To demonstrate the usefulness and flexibility of this potential, heats of formation for isolated molecules, radial distribution functions of liquids, and energies of oxygenated diamond surfaces are calculated." @default.
• W2022550026 created "2016-06-24" @default.
• W2022550026 creator A5025936685 @default.
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• W2022550026 creator A5082198806 @default.
• W2022550026 creator A5085813472 @default.
• W2022550026 date "2012-04-28" @default.
• W2022550026 modified "2023-09-24" @default.
• W2022550026 title "Bond-order potentials with split-charge equilibration: Application to C-, H-, and O-containing systems" @default.
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• W2022550026 doi "https://doi.org/10.1063/1.4704800" @default.
• W2022550026 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22559498" @default.
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