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Computation of chemical equilibrium compositions
Author(s) -
Storey S. H.,
Van ZEGGEREN F.
Publication year - 1964
Publication title -
the canadian journal of chemical engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.404
H-Index - 67
eISSN - 1939-019X
pISSN - 0008-4034
DOI - 10.1002/cjce.5450420203
Subject(s) - computation , limit (mathematics) , variety (cybernetics) , gradient descent , chemical equilibrium , method of steepest descent , function (biology) , energy (signal processing) , computer science , thermodynamics , mathematical optimization , mathematics , statistical physics , algorithm , physics , mathematical analysis , statistics , artificial intelligence , machine learning , evolutionary biology , biology , artificial neural network
A general method has been developed for the calculation of equilibrium compositions of chemical systems containing gases and solids. The method is a steepest descent search for the minimum of the free energy of the system. It makes no assumptions regarding reactions taking place between the various species in the system, nor is there a limit to the number of solid species that can be included in the search. The only information necessary is the free energy as a function of temperature of all species that can be present under the given conditions. The method is particularly useful for calculations on small sized computers, such as the Bendix G‐15‐D for which it has been programmed. It has been found to have several advantages over published methods (1, 3) . The searching method described can also be used for a variety of other problems, e.g. computation of changes in equilibrium composition with temperature.