Computer-aided determination of the composition and stability of complex compounds in solutions with complicated equilibria

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Abstract

Determination of the number of complexes and the stoichiometric indices in their chemical formulae is the most difficult problem in simulating chemical equilibria from data on composition/property relationships. In the interactive approach presented here, test models are modified by adding new species which should quickly increase the agreement of the model with experiment, and complexes are eliminated from redundant models. Modification of models is based on investigation of simple mathematical relationships between the variation of equilibrium composition and the changes in the concentrations of the predominant components caused by the formation of new species. The elimination of complexes is based on finding species with small equilibrium concentrations, which do not affect the measured property at all experimental points. Various programs are applied for the calculation of equilibrium constants; the algorithm used is described. The problems of verifying the adequacy of models and refining experiment design are discussed. Examples of simulation are presented.

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