JCE
Exploring Exotic Kinetics: An Introduction to the Use of Numerical Methods in Chemical Kinetics©
Michelle M. Francl
Department of Chemistry
Bryn Mawr College
Bryn Mawr, PA 19010
United States
mail to: mfrancl@brynmawr.edu



Abstract
The use of numerical methods to solve systems of partial differential equations for chemical kinetics is introduced using a Mathematica notebook. The principles of numerical integration are briefly presented. The Runge-Kutta algorithm is used to explore two simple mechanisms as well as an auto-catalyzed system (Lotka-Volterra) which exhibits exotic kinetic behaviors. The exercise can be used in the introductory physical chemistry course as a capstone exercise for chemical kinetics, or in the lecture to introduce numerical methods and exotic kinetic behaviors such as oscillatory reactions and chaotic behavior. An exercise for mastery based on the Gray-Scott mechanism for glycolysis is included.
Commentary
Editor's Commentary
Keywords
Audiences: Upper-Division Undergraduate
Pedagogies: Computer-Based Learning
Domains: Physical Chemistry
Topics: Chemometrics, Computational Chemistry, Kinetics, Mathematics / Symbolic Mathematics, Mechanisms of Reactions, Reactions
Documents
File NameDescriptionSoftware TypeSoftware Version
NumericalMethodsKinetics3.nb JCE Mathematica 4.2 Computational Document Mathematica 4.2
NumericalMethodsKinetics3.pdf Read-Only Document
JCE JCE Subscribers only: name and password or institutional IP number access required.
Citations
Francl, Michelle M. J. Chem. Educ. 2004, 81, 1535.
Comments to: mfrancl@brynmawr.edu
©Copyright 2004 Journal of Chemical Education