Prev. Article Next Article Table of Contents

Article

A Convenient Tool for the Stochastic Simulation of Reaction Mechanisms

Your current credentials do not allow retrieval of the full text.

Purchase the full-text

PDF/HTML,
figures/images,
references and tables,
(where available)

Nikolaos Bentenitis

Department of Chemistry and Biochemistry, Southwestern University, Georgetown, TX 78626

J. Chem. Educ., 2008, 85 (8), p 1146

DOI: 10.1021/ed085p1146

Publication Date (Web): August 1, 2008

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.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Kinetics

View: Hi-Res PDF | PDF w/ Links

Citing Articles

View all 1 citing articles

Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.

This article has been cited by 1 ACS Journal articles (1 most recent appear below).

ChemKinetics: Fundamental Chemical Kinetics Principles and Analysis by Computer Simulation
Stephen W. Bigger
Journal of Chemical Education2011 88 (2), 244-244
- ChemKinetics: Fundamental Chemical Kinetics Principles and Analysis by Computer Simulation
  Stephen W. Bigger
  Journal of Chemical Education2011 88 (2), 244-244
  The ChemKinetics software is a chemical kinetics simulator and tutorial package that incorporates simple first-order irreversible, first-order reversible, first-order parallel, first-order consecutive, simple second-order, and general second-order ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links