Analysis of numerical methods for computer simulation of kinetic processes: development of KINSIM--a flexible, portable system

Abstract

A flexible and convenient computational method for the simulation of kinetic progress curves has been developed. A mechanism is represented in conventional chemical format with either kinetic or rapid equilibrium steps separating chemical species. A table describing the differential equations of the mechanism is generated and a direct numerical integration is performed. The same program can be used to simulate any number of mechanisms. The user may interactively set kinetic parameters to seek the optimal fit for a set of experiments, as determined by graphical superimposition of simulated curves with experimental data. Standard error analysis and automatic optimization may also be included. The program is computationally efficient and its interactive nature makes it a good teaching tool. The source code is written in FORTRAN IV and adheres closely with the ANSI 1966 standard, so as to make it maximally portable and machine independent.