Generic Monte Carlo tool for kinetic modeling

D. J. Dooling, L. J. Broadbelt*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

Dynamic Monte Carlo methods have become effective tools for studying processes that fall between the time and length scales investigated by molecular dynamics and continuum mechanics. The molecular-level resolution of the technique affords a detailed analysis of complex interactions such as adatom diffusion and catalytic reactions. An efficient Monte Carlo method capable of modeling arbitrarily complex reaction mechanisms has been developed. The current implementation maintains detailed information about the current state of the catalytic surface and only updates the information on a local scale, greatly increasing the efficiency of the algorithm. This allows for facile investigation of large, complex mechanisms with minimal effort and competitive solution times. The implementation is first discussed, and then its application to several model systems is shown, including comparisons to explicit integration solutions.

Original languageEnglish (US)
Pages (from-to)522-529
Number of pages8
JournalIndustrial and Engineering Chemistry Research
Volume40
Issue number2
DOIs
StatePublished - Jan 1 2001

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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