Exploring Exotic Kinetics:An Introduction to the Use of Numerical Methods in Chemical Kinetics

摘要

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.