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 language | English (US) |
|---|---|
| Pages (from-to) | 1733-1743 |
| Number of pages | 11 |
| Journal | Chemical Engineering Science |
| Volume | 59 |
| Issue number | 8-9 |
| DOIs | |
| State | Published - 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