A reactive empirical bond order (REBO) potential for hydrocarbon-oxygen interactions

Boris Ni, Ki Ho Lee, Susan B. Sinnott

Research output: Contribution to journalArticle

86 Citations (Scopus)

Abstract

The expansion of the second-generation reactive empirical bond order (REBO) potential for hydrocarbons, as parametrized by Brenner and co-workers, to include oxygen is presented. This involves the explicit inclusion of C-O, H-O, and O-O interactions to the existing C-C, C-H, and H-H interactions in the REBO potential. The details of the expansion, including all parameters, are given. The new, expanded potential is then applied to the study of the structure and chemical stability of several molecules and polymer chains, and to modelling chemical reactions among a series of molecules, within classical molecular dynamics simulations.

Original languageEnglish (US)
Pages (from-to)7261-7275
Number of pages15
JournalJournal of Physics Condensed Matter
Volume16
Issue number41
DOIs
StatePublished - Oct 20 2004

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Hydrocarbons
hydrocarbons
Oxygen
Molecules
Chemical stability
oxygen
Molecular dynamics
Chemical reactions
Polymers
expansion
interactions
molecules
chemical reactions
Computer simulation
inclusions
molecular dynamics
polymers
simulation

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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A reactive empirical bond order (REBO) potential for hydrocarbon-oxygen interactions. / Ni, Boris; Lee, Ki Ho; Sinnott, Susan B.

In: Journal of Physics Condensed Matter, Vol. 16, No. 41, 20.10.2004, p. 7261-7275.

Research output: Contribution to journalArticle

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