PROGRAM PACKAGE USING STIFF, SPARSE INTEGRATION METHODS FOR THE AUTOMATIC SOLUTION OF MASS-ACTION KINETICS EQUATIONS

A portable program package, MACKSIM, for mass action chemical kinetics simulation, is discussed. As these kinetics are readily expressed in explicit mathematical terms, such a package contains two major and distinct modules, the numerical analysis and the user interface. For the first, MACKSIM uses the latest proven developments incorporating sparse matrix techniques in the backward difference predictor corrector methods originated by Gear for the integration of stiff ordinary differential equations, and thus requires minimal computing time to solve large systems of equations. For the second, the program provides a flexible interface which permits simple specification and variation of reactions, requires no special character input, and has no limit on the number of reactions or species involved other than that imposed by the size of the computer. The technology of these components is discussed briefly, the use of the package for standard reactions is illustrated, and current applications are mentioned. Copyright © 1979 John Wiley & Sons, Inc.