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Dynamic Monte Carlo Simulations of Oscillatory Reactions
Author(s) -
Gelten Ronald J.,
Jansen Tonek P.J.,
van Santen Rutger A.,
Lukkien Johan J.,
Segers John P.L.,
Hilbers Peter A.J.
Publication year - 1998
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.199800048
Subject(s) - monte carlo method , kinetic monte carlo , chemistry , statistical physics , monte carlo molecular modeling , dynamic monte carlo method , synchronization (alternating current) , molecular dynamics , mechanism (biology) , biological system , computational chemistry , physics , markov chain monte carlo , computer science , computer network , channel (broadcasting) , statistics , mathematics , quantum mechanics , biology
The dynamic Monte Carlo method has been used to simulate the 2 A + B 2 → 2 AB reaction catalyzed by a reconstructing substrate. Oscillatory behavior and spatio‐temporal is studied as a function of grid size. Spatio‐temporal pattern formation has been simulated in various forms: cellular patterns, target patterns, rotating spirals, and turbulent patterns. Cellular patterns are a manifestation of a local synchronization mechanism in which all reaction fronts periodically extinguish each other. This illustrates that dynamic Monte Carlo simulations form a promising technique and can be used to predict macroscopic kinetic phenomena on a molecular basis.