Symbolic and numerical computing for chemical kinetic reaction schemes

The idea of using a symbolic manipulator as the engine for analyzing chemical reactions is developed. With the reactions as the input, it is shown how to symbolically derive the governing differential equations for the concentration of each species, the conservation laws for the scheme, and certain steady states. It is also shown how to use the information derived symbolically to construct, and then execute, a numerical scheme for solving the problem. This is done by linking the symbolic manipulator with an X‐window display program that produces a graphical interface relating the data, the numerical solution, and the plotting routines. The routines are demonstrated using the Oregonator model that arises in the study of excitable systems. © 1995 American Institute of Physics.