A Method for Calculating the Equilibrium Thermodynamic Properties of Gas Reaction Mixtures

Abstract

A computational method has been developed for determining the equilibrium composition and thermodynamic properties of a multicomponent gas reaction mixture. The method uses the downhill simplex method and simulated annealing to minimize, subject to matter conservation, the total Gibbs energy of the mixture with respect to its composition. The method has been used to examine the properties of various high-temperature equilibrium mixtures of species containing carbon, hydrogen, nitrogen and oxygen.