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Scientific article
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Computer modelling of trace metal ion speciation: practical implementation of a linear continuous function for complexation by natural organic matter

Published inComputers & Geosciences, vol. 28, no. 5, p. 587-596
Publication date2002
Abstract

A computer program (MODELm) is described for calculating the trace metal speciation of mixtures of several metals and natural organic matter by using a linear differential equilibrium function model that takes into account the metal binding dependence on the metal : complexant concentration ratio. MODELm was able to predict the degree of metal ion complexation by humic acid over a range of metal ion loadings in good agreement with reported experimental data. When compared with the widely used speciation code MINTEQA2, MODELm predicted a much greater amount of metal–NOM complexation under given conditions, and a marked dependence of the extent of metal–NOM complexation on the concentration of NOM. These results have significance for metal ion speciation modelling in natural systems.

Citation (ISO format)
HUBER, Christophe, FILELLA, Montserrat, TOWN, Raewyn May. Computer modelling of trace metal ion speciation: practical implementation of a linear continuous function for complexation by natural organic matter. In: Computers & Geosciences, 2002, vol. 28, n° 5, p. 587–596. doi: 10.1016/S0098-3004(01)00092-9
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ISSN of the journal0098-3004
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