2004/10/21 by Antonios Armaou, Ioannis G. Kevrekidis, Armaou, Antonios +1
Mathematics · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #FOS: Mathematics #Numerical methods for differential equations #Optimization and Control (math.OC) #Quantum chaos and dynamical systems #math.OC
paper · pdf · doi:10.48550/arxiv.math/0410467
31 pages, 6 tables, 11 figures
arxiv created 2004/10/21 · openalex publication_date 2004/10/21 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We present a computer-assisted approach to locating approximate coarse optimal switching policies between stationary states of chemically reacting systems described by microscopic/stochastic evolution rules. The ``coarse time-stepper" constitutes a bridge between the underlying kinetic Monte Carlo simulation and traditional, continuum numerical optimization techniques formulated in discrete time. The approach is illustrated through two simple catalytic surface reaction models, implemented through kinetic Monte Carlo: NO reduction on Pt, and CO oxidation on Pt. The objective sought in both cases is to switch between two coexisting stable stationary states by minimal manipulation of a macroscopic system parameter.