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Two Examples of Deterministic versus Stochastic Modeling of Chemical Reactions
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José Mira and Camino González Fernández
Laboratorio de Estadística, Escuela Técnica Superior de Ingenieros Industriales, 28006 Madrid, Spain
Joaquín Martínez Urreaga
Departmento de Ingeniería Química Industrial y del Medio Ambiente, Escuela Técnica Superior de Ingenieros Industriales, 28006 Madrid, Spain
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December 2003
Vol. 80 No. 12
p. 1488
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| Abstract |
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The numerical simulation of chemical reactions can be carried out using deterministic or stochastic models. The deterministic simulation gives the average behavior of the system, which is a suitable representation of the reaction when the number of molecules involved is large. The stochastic simulation requires stronger mathematical foundations, mainly from probability theory but allows prediction of the so-called stochastic effects, which are relevant when the number of molecules is small. A more accurate representation of processes dependent on the behavior of a small number of molecules is of increasing importance in current chemistry and can be achieved through stochastic modeling. From an educational point of view, the simultaneous use of stochastic and deterministic models in the simulation of chemical reactions results in a better understanding of the chemical dynamics. The two approaches are reviewed in this paper by using two selected examples of chemical reactions and four MATLAB programs, which implement both the deterministic and stochastic modeling of the examples.
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| Supplement |
Appendices 1-3 are available.
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 Contents |
JCE2003p1488W.doc (Microsoft Word)
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Citation |
Mira, José ; Fernández, Camino González; Urreaga, Joaquín Martínez . J. Chem. Educ. 2003 80 1488.
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Keywords |
Kinetics; Numerical Methods; Physical Chemistry; Quantitative Analysis; Statistics / Data Analysis
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History |
Created:
Last Updated: |
October 31, 2003
February 28, 2005
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| Home > JCE Print > Journal of Chemical Education > Issues >
2003
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December
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1488
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