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Global Reaction Rates from Local Cluster Distributions

Published online by Cambridge University Press:  15 February 2011

Panos Argyrakis ,
Raoul Kopelman  and
Katja Lindenberg
Panos Argyrakis
Affiliation:
Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-1055 and Department of Physics, University of Thessaloniki, 54006 Thessaloniki, Greece
Raoul Kopelman
Affiliation:
Departments of Chemistry and Physics, University of Michigan, Ann Arbor, MI 48109-1055
Katja Lindenberg
Affiliation:
Department of Chemistry and Biochemistry and Institute for Nonlinear Science, University of California at San Diego, La Jolla, CA 92093-0340
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Abstract

The well-known model reactions A+A⇢0 and A+B⇢0 are examined in terms of the microscopic geometric arrangements of the reactants that may possibly lead to reaction. The reaction takes place only upon physical short-ranged collision of the reactants. Different dimensionalities are examined, and for each one of these arrangements all possible arrangements of the reactants are enumarated. Then, the frequency (probability) is taken into account, and an overall rate is formed. This rate is monitored in the course of the reaction in the simulation calculation and compared to the overall rate derived the traditional way from the densities. These two rates agree very well. Finally, the pair correlation functions are calculated as a function of time from the simulation data, and they are also in good agreement with previous studies.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 366: Symposium N – Dynamics in Small Confining Systems , 1994 , 395
Copyright
Copyright © Materials Research Society 1995

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References

(1) Lindenberg, K., Kopelman, R., and Argyrakis, P., article in this volume.Google Scholar
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