Equation-free multiscale computations for a lattice-gas model: Coarse-grained bifurcation analysis of the NO+CO reaction on Pt(100)

Alexei G. Makeev, Ioannis G. Kevrekidis

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

Using the recently developed "coarse timestepper" approach (Proc. Nat. Acad. Sci. USA 97 (2000) 9840) we study a lattice-gas model of the NO+CO/Pt(1 0 0) reaction exhibiting macroscopic bistability and kinetic oscillations. Through numerical continuation and stability analysis, we construct one-parameter coarse bifurcation diagrams and contrast the results of mean-field differential equation models with the coarse-grained, expected dynamics of kinetic Monte Carlo (kMC) lattice-gas model simulations. We show how our computational superstructure enables the direct kMC simulator to perform tasks, such as continuation and numerical bifurcation analysis, for which it has not been originally designed. This closure-on-demand approach trades function evaluations with estimation based on short, appropriately initialized kMC simulations. We discuss its scope in complex/multiscale system modeling and simulation.

Original languageEnglish (US)
Pages (from-to)1733-1743
Number of pages11
JournalChemical Engineering Science
Volume59
Issue number8-9
DOIs
StatePublished - Apr 1 2004

All Science Journal Classification (ASJC) codes

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

Keywords

  • Kinetic Monte Carlo simulations
  • Kinetic oscillations
  • Modeling
  • Multiscale computation
  • Nonlinear dynamics
  • Numerical bifurcation analysis

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