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  Home > JCE Print > Journal of Chemical Education > Issues > 2008  > August  >
On the Web
A Convenient Tool for the Stochastic Simulation of Reaction Mechanisms
Nikolaos Bentenitis
Department of Chemistry and Biochemistry, Southwestern University, Georgetown, TX 78626
Cover
August 2008
Vol. 85 No. 8
p. 1146
Abstract
The article introduces the stochastic simulation of chemical reactions with Chemical Kinetics Simulator, CKS, a free, easy-to-use, and powerful program. After familiarizing themselves with the Monte Carlo method of stochastic simulation and CKS, students model reactions with both kinetically and thermodynamically controlled products and study a mechanism where the steady-state approximation gives inaccurate results. Students subsequently model enzyme kinetics, an oscillatory reaction, and the mechanism responsible for the circadian rhythms of cyanobacteria. This computational exercise gives students an opportunity to appreciate the stochastic nature of chemical reactions at the molecular level, stresses the limits of applicability of kinetic approximations, and introduces the modeling of oscillatory reactions.
Supplement
Student handouts; Instructor notes; The CKS reaction files of the mechanisms
*
 Download
Contents
  JCE2008p1146W.pdf
 
 
More Information
*
Citation
Bentenitis, Nikolaos. J. Chem. Educ. 2008, 85, 1146.
*
Keywords
Computer-Based Learning; Kinetics; Mechanisms of Reactions; Physical Chemistry; Upper-Division Undergraduate
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History
Created:
Last Updated:
6/23/2008
7/2/2008
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