TY - JOUR
T1 - Equation-free multiscale computations for a lattice-gas model
T2 - Coarse-grained bifurcation analysis of the NO+CO reaction on Pt(100)
AU - Makeev, Alexei G.
AU - Kevrekidis, Ioannis G.
N1 - Funding Information:
This work was partially supported through AFOSR (Dynamics and Control) and an NSF/ITR grant. Discussions with Prof. R. Rico-Martinez of the Instituto Tecnologico de Celaya, Mexico, are gratefully acknowledged. We have had the good fortune to work with many collaborators in developing aspects of the equation-free framework over the last few years; we note here the long-standing collaboration with Prof. C.W. Gear and Dr. C. Siettos.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2004/4
Y1 - 2004/4
N2 - 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.
AB - 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.
KW - Kinetic Monte Carlo simulations
KW - Kinetic oscillations
KW - Modeling
KW - Multiscale computation
KW - Nonlinear dynamics
KW - Numerical bifurcation analysis
UR - http://www.scopus.com/inward/record.url?scp=2342585275&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=2342585275&partnerID=8YFLogxK
U2 - 10.1016/j.ces.2004.01.029
DO - 10.1016/j.ces.2004.01.029
M3 - Article
AN - SCOPUS:2342585275
VL - 59
SP - 1733
EP - 1743
JO - Chemical Engineering Science
JF - Chemical Engineering Science
SN - 0009-2509
IS - 8-9
ER -