An algorithm for computing equilibrium concentrations by the “equilibrium constant” method is described. The main features of this algorithm are: (a) a damping procedure in conjunction with the Newton-Raphson technique that avoids divergence in dealing with very complicated (simultaneous presence of simple, mixed, protonated, polynuclear and hydroxypolynuclear species) and/or very large systems; (2) the use of devices to decrease core requirements, calculation time, and ill-conditioned problems; and (3) the calculation of errors in free and species concentrations from the uncertainties in analytical concentrations and in formation constants. Four systems are used for testing computer programs on calculation of equilibrium concentrations.
The Calculation of Equilibrium Concentrations in Large Multimetal/Multiligand Systems
DE ROBERTIS, Alessandro;DE STEFANO, Concetta;SAMMARTANO, Silvio
1986-01-01
Abstract
An algorithm for computing equilibrium concentrations by the “equilibrium constant” method is described. The main features of this algorithm are: (a) a damping procedure in conjunction with the Newton-Raphson technique that avoids divergence in dealing with very complicated (simultaneous presence of simple, mixed, protonated, polynuclear and hydroxypolynuclear species) and/or very large systems; (2) the use of devices to decrease core requirements, calculation time, and ill-conditioned problems; and (3) the calculation of errors in free and species concentrations from the uncertainties in analytical concentrations and in formation constants. Four systems are used for testing computer programs on calculation of equilibrium concentrations.Pubblicazioni consigliate
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