PEST-ORCHESTRA, a tool for optimising advanced ion-binding model parameters: derivation of NICA-Donnan model parameters for humic substances reactivity
Noémie Janot A B , José Paulo Pinheiro A B , Wander Gustavo Botero C , Johannes C. L. Meeussen D and Jan E. Groenenberg A B E F
+ Author Affiliations
- Author Affiliations
A CNRS, LIEC, UMR7360, 15 Avenue du Charmois, Vandoeuvre-lès-Nancy F-54501, France.
B Université de Lorraine, LIEC, UMR7360, 15 Avenue du Charmois, Vandoeuvre-lès-Nancy, F-54501, France.
C Federal University of Alagoas (UFAL), Campus Arapiraca, 57309-005-, Arapiraca, AL, Brazil.
D NRG Consultancy & Services, PO Box 25, 1755 ZG Petten, The Netherlands.
E Wageningen University, section soil quality, PO Box 47, 6700 AA Wageningen, The Netherlands.
F Corresponding author. Email: bertjan.groenenberg@wur.nl
Environmental Chemistry 14(1) 31-38 https://doi.org/10.1071/EN16039
Submitted: 19 February 2016 Accepted: 28 July 2016 Published: 5 September 2016
Environmental context. The environmental behaviour of trace metals in soils and waters largely depends on the chemical form (speciation) of the metals. Speciation software programs combining models for the binding of metals to soil and sediment constituents are powerful tools in environmental risk assessment. This paper describes a new combination of speciation software with a fitting program to optimise geochemical model parameters that describes proton and metal binding to humic substances.
Abstract. Here we describe the coupling of the chemical speciation software ORCHESTRA with the parameter estimation software PEST. This combination enables the computation of optimised model parameters from experimental data for the ion binding models implemented in ORCHESTRA. For testing this flexible tool, the NICA-Donnan model parameters for proton-, Cd- and Zn-binding to Laurentian fulvic acid were optimised. The extensive description of the method implementation and the examples provided facilitate the use of this tool by students and researchers. Three procedures were compared which derive the proton binding parameters, differing in the way they constrain the model parameters and in the implementation of the electrostatic Donnan model. Although the different procedures resulted in significantly different sets of model parameters, the experimental data fit obtained was of similar quality. The choice of the relation between the Donnan volume and the ionic strength appears to have a strong influence on the derived set of optimal model parameters, especially on the values of the protonation constants, as well as on the Donnan potential and Donnan volume. Optimised results are discussed in terms of their physico-chemical plausibility. Coherent sets of NICA-Donnan parameters were derived for Cd and Zn binding to Laurentian fulvic acid.
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