Coarse bifurcation analysis of kinetic Monte Carlo simulations: A lattice-gas model with lateral interactions

Alexei G. Makeev, Dimitrios Maroudas, Athanassios Z. Panagiotopoulos, Ioannis G. Kevrekidis
2002 Journal of Chemical Physics  
We present a computer-assisted study of "coarse" stability/bifurcation calculations for kinetic Monte Carlo simulators using the so-called coarse timestepper approach presented in A. G. Makeev, D. Maroudas, and I. G. Kevrekidis, J. Chem. Phys. 116, 10083 ͑2002͒. Our illustrative example is a model of a heterogeneous catalytic surface reaction with repulsive adsorbate-adsorbate interactions and fast diffusion. Through numerical continuation and stability analysis, we construct one-and
more » ... er coarse bifurcation diagrams. We also discuss several computational issues that arise in the process, the most important of which is the "lifting" of coarse, macroscopic initial conditions ͑moments of adsorbate distributions͒ to fine, microscopic initial conditions ͑distributions conditioned on these moments͒.
doi:10.1063/1.1512274 fatcat:q7ozmolgrvchbfkepuaw7rhkgm