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Monte Carlo simulation for inhomogeneous chemical kinetics: Application to the Belousov–Zhabotinskii reaction
Author(s) -
Zaera F.,
Rusinek Isak
Publication year - 1981
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540020407
Subject(s) - monte carlo method , autocatalysis , diffusion , statistical physics , homogeneous , chemical reaction , kinetic monte carlo , briggs–rauscher reaction , dimension (graph theory) , stoichiometry , dynamic monte carlo method , physics , thermodynamics , chemistry , kinetics , mathematics , classical mechanics , biochemistry , statistics , catalysis , pure mathematics
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.