Dynamic Monte Carlo Simulations of Oscillatory Reactions | Zendy

Gelten Ronald J. | Zendy; Jansen Tonek P.J. | Zendy; van Santen Rutger A. | Zendy; Lukkien Johan J. | Zendy; Segers John P.L. | Zendy; Hilbers Peter A.J. | Zendy

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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.

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