Monte Carlo simulation for inhomogeneous chemical kinetics: Application to the Belousov–Zhabotinskii reaction

✍ Scribed by F. Zaera; Isak Rusinek

• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 593 KB
• Volume: 2
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540020407

✦ Synopsis

Abstract

A Monte Carlo algorithm, capable of simulating numerically the time and space dependence of chemical concentrations in a reacting system, is presented. This method is used to study the phenomenon of trigger waves in the Oregonator model of the Belousov–Zhabotinskii reaction, including the diffusion of species X and Y in one dimension. The results show that a small disturbance in a homogeneous mixture can grow into a chemical (trigger) wave propagating in space at constant velocity. The dependence of this velocity on several factors is studied, namely, initial concentrations, the diffusion of Y, and the stoichiometry of the autocatalytic step of the model. A comparison of the Monte Carlo results with a previous simulation also is discussed.