Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)

Bin Liu, Mark T. Lusk, James F. Ely, Adri C.T. Van Duin, William A. Goddard

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

The dissociation of small hydrocarbon molecules on Ni(111) surfaces is investigated using the Materials Studio® density functional theory code DMol3. The energetic barriers for these dissociations were obtained via linear/quadratic synchronous transit analysis. This kinetics information comprises a first principles database for hydrocarbon surface chemistry. The set was used to fit a new reactive molecular dynamics force field which was subsequently applied to consider the rate of finite temperature methane dissociation on Ni(111). In addition, the force field was used to estimate the degree of its transferability to hydrocarbons that are distinct from but structurally similar to those used to generate it.

Original languageEnglish (US)
Pages (from-to)967-972
Number of pages6
JournalMolecular Simulation
Volume34
Issue number10-15
DOIs
StatePublished - Sep 1 2008

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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