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The Use of Free-Energy Minimization for Calculating Factors and Equilibrium Compositions in Flame Spectroscopy

Volume 33, Number 6 (Dec. 1979) Page 626-632

Wittenberg, G.K.; Haun, D.V.; Parsons, M.L.


A method is presented for calculating the equilibrium composition in a flame system. The method utilizes a computer program based on the minimization of free energy in the model system. Calculations were made of β values (the free-atom fraction) for 17 elements in the nitrous oxide/acetylene flame and for 15 elements in the air/acetylene flame. Special investigations were made with aluminum in the nitrous oxide/acetylene flame to study the effects of varying flame stoichiometry, matrix elements, and ion formation on the equilibrium composition of the flame system. Applications of the method are discussed.