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    Applicability of the counterion condensation theory in predicting metal speciation in natural macromolecular aquatic systems

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    Authors
    Hoop MAGT van den
    Benegas JC
    Type
    Report
    Language
    en
    
    Metadata
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    Title
    Applicability of the counterion condensation theory in predicting metal speciation in natural macromolecular aquatic systems
    Translated Title
    De toepasbaarheid van de tegenioncondenstie-theorie in het voorspellen van metaal speciatie in natuurlijke macromoleculaire waterige systemen
    Publiekssamenvatting
    De toepasbaarheid van de tegenioncondensatie-theorie wordt beschreven aan de hand van metaalspeciatie in waterige oplossingen met macromoleculaire liganden. In de theorie wordt rekening gehouden met elektrostatische interacties, entropie effecten, niet-chemische affiniteit en competitie van metaalionen met verschillende lading. Het model was oorspronkelijk ontwikkeld voor starre polymeren. Een procedure om de flexibiliteit van het macromolecuul te verdisconteren wordt in dit rapport beschreven. Het model is gevalideerd voor tamelijk simpele en goed gedefinieerde systemen, die echter overeenkomen met chemische condities in natuurlijke situaties, zoals verontreinigd oppervlaktewater. Een andere toepassing van de theorie heeft betrekking op het goed opzetten van metaalspeciatie-experimenten. Op basis van de resultaten van dit rapport wordt geconcludeerd dat de tegenioncondensatie-theorie toepassingsmogelijkheden biedt voor het modelleren van de actuele speciatie van (zware) metalen in natuurlijke systemen.
    The present state of the counterion condensation theory is described in modelling the speciation of metal ions in solutions containing macromolecular ligands. Included in the theory are electrostatic interactions, entropic effects, non-chemical affinity binding and competition of counterions with different valences. The model was originally developed for rigid polymers. A procedure for taking into account the flexibility of the macromolecule is included in this report. The model is validated for rather simple well defined systems which, however, include various chemical conditions met in the environment, like polluted aquatic systems. Furthermore, it is shown that this theoretical approach may be of help in setting up proper metal speciation experiments. Hence, it could be concluded that the counterion condensation theory is certainly applicable to predict the actual speciation of (heavy) metals in aquatic systems.
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    URI
    http://hdl.handle.net/10029/256517
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