Self-sustained oscillations in a heterrogeneous catalytic reaction: a monte carlo simulation

Kristen Fichthorn, Erdogan Gulari, Robert Ziff

Research output: Contribution to journalArticle

57 Citations (Scopus)

Abstract

We have utilized Monte Carlo methods to study the kinetics of a generic heterogeneous catalytic reaction, A+B→AB. This reaction includes the elementary steps of adsorption and desorption of reactants A and B, surface reaction through the Langmuir-Hinshelwood mechanism, and desorption of product AB. It is shown that this model is capable of producing self-sustained oscillations in the rate of reaction. The oscillations are dependent on the rate of desorption and exhibit a time scale much greater than those of the adsorption and surface reaction steps in the model. We analyze the dynamic quality of the oscillations and discern that they stem from chaos. To our best knowledge, this is the first study in which chaos has been observed and characterized through a Monte Carlo simulation. With the results of this work, we have been able to analyze the fundamental components responsible for producing the chaos in our simulations. We discuss the implications of our results for actual catalytic systems with oscillatory behavior.

Original languageEnglish (US)
Pages (from-to)1403-1411
Number of pages9
JournalChemical Engineering Science
Volume44
Issue number6
DOIs
StatePublished - 1989

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Chaos theory
Desorption
Surface reactions
Adsorption
Monte Carlo methods
Kinetics
Monte Carlo simulation

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

Cite this

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abstract = "We have utilized Monte Carlo methods to study the kinetics of a generic heterogeneous catalytic reaction, A+B→AB. This reaction includes the elementary steps of adsorption and desorption of reactants A and B, surface reaction through the Langmuir-Hinshelwood mechanism, and desorption of product AB. It is shown that this model is capable of producing self-sustained oscillations in the rate of reaction. The oscillations are dependent on the rate of desorption and exhibit a time scale much greater than those of the adsorption and surface reaction steps in the model. We analyze the dynamic quality of the oscillations and discern that they stem from chaos. To our best knowledge, this is the first study in which chaos has been observed and characterized through a Monte Carlo simulation. With the results of this work, we have been able to analyze the fundamental components responsible for producing the chaos in our simulations. We discuss the implications of our results for actual catalytic systems with oscillatory behavior.",
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Self-sustained oscillations in a heterrogeneous catalytic reaction : a monte carlo simulation. / Fichthorn, Kristen; Gulari, Erdogan; Ziff, Robert.

In: Chemical Engineering Science, Vol. 44, No. 6, 1989, p. 1403-1411.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Self-sustained oscillations in a heterrogeneous catalytic reaction

T2 - a monte carlo simulation

AU - Fichthorn, Kristen

AU - Gulari, Erdogan

AU - Ziff, Robert

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N2 - We have utilized Monte Carlo methods to study the kinetics of a generic heterogeneous catalytic reaction, A+B→AB. This reaction includes the elementary steps of adsorption and desorption of reactants A and B, surface reaction through the Langmuir-Hinshelwood mechanism, and desorption of product AB. It is shown that this model is capable of producing self-sustained oscillations in the rate of reaction. The oscillations are dependent on the rate of desorption and exhibit a time scale much greater than those of the adsorption and surface reaction steps in the model. We analyze the dynamic quality of the oscillations and discern that they stem from chaos. To our best knowledge, this is the first study in which chaos has been observed and characterized through a Monte Carlo simulation. With the results of this work, we have been able to analyze the fundamental components responsible for producing the chaos in our simulations. We discuss the implications of our results for actual catalytic systems with oscillatory behavior.

AB - We have utilized Monte Carlo methods to study the kinetics of a generic heterogeneous catalytic reaction, A+B→AB. This reaction includes the elementary steps of adsorption and desorption of reactants A and B, surface reaction through the Langmuir-Hinshelwood mechanism, and desorption of product AB. It is shown that this model is capable of producing self-sustained oscillations in the rate of reaction. The oscillations are dependent on the rate of desorption and exhibit a time scale much greater than those of the adsorption and surface reaction steps in the model. We analyze the dynamic quality of the oscillations and discern that they stem from chaos. To our best knowledge, this is the first study in which chaos has been observed and characterized through a Monte Carlo simulation. With the results of this work, we have been able to analyze the fundamental components responsible for producing the chaos in our simulations. We discuss the implications of our results for actual catalytic systems with oscillatory behavior.

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