A simplex search for conditions giving maximal and/or minimal concentrations of species in distribution plots |
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Authors: | R Tauler E Casassas |
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Institution: | Department of Analytical Chemistry, University of Barcelona, Diagonal 647, Barcelona 08028 Spain |
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Abstract: | A new method is proposed for finding the conditions which maximize or minimize the concentration of a particular species in a multicomponent system. A Simplex procedure is combined with an iterative method for solving mass-balance equations from the total concentrations of the constituents of the system, its pH and the pertinent equilibrium constants. The following examples of application are given: (a) the optimum conditions for maximizing the concentration of mixed-ligand species in systems with more than one ligand; (b) the conditions for maximal or minimal formation of monomeric and dimeric species in the Cu(II)-triethanolamine system; (c) a search for local maximum/minimum in species distribution plots. |
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