Analysis and Description of an IBM 7090/94 Program to Compute Equilibrium Conditions for Gaseous Chemistry Systems

摘要

The program is based on the minimization of the Gibbs free energy of the system; the resulting non-linear equations are solved by a modified Newton-Raphson iteration scheme. The three options presently available for the two intensive variables necessary for the calculation of the equilibrium composition are pressure-temperature, pressure-enthalpy and pressure-entropy, although other options for any two intensive variables may be readily added. A 'program generator' that produces the source program cards in FORTRAN IV of the equilibrium program for a specific chemistry system was also written. In the process of generating the source program, the generator extracts from a library magnetic tape the necessary curve fits for the species enthalpy and entropy as functions of temperature for the specified chemistry system. This resulting source program may be utilized as a subroutine to serve the needs of each particular application. (Author)