Computers in the Undergraduate Physical Chemistry Laboratory: A Chemistry/Numerical Methods Approach

Abstract

The use of the computer to analyse data obtained in the undergraduate physical chemistry laboratory is now well established. Frequently, however, the computer is regarded simply as an accessory to minimize tedious calculation. Recently, we have developed laboratory and simulation projects which attempt to exploit the power of the computer more fully in order to give deeper insight into the chemistry. In addition this approach acquaints students with some important and modern numerical methods and gives them experience in the construction of algorithms.

The present paper describes the application of this approach to a simulated study of ion association in cupric sulphate solutions. Analysis of the data demonstrates the use of iterative and minimization techniques to optimize the association constant and other parameters of interest.