Lanthanide−Humic Substances Complexation. II. Calibration of Humic Ion-Binding Model V†

2006 ◽  
Vol 40 (24) ◽  
pp. 7481-7487 ◽  
Author(s):  
Jeroen E. Sonke
Keyword(s):  
Humic Substances ◽  
Ion Binding ◽  
Binding Model

PEST-ORCHESTRA, a tool for optimising advanced ion-binding model parameters: derivation of NICA-Donnan model parameters for humic substances reactivity

2017 ◽  
Vol 14 (1) ◽  
pp. 31 ◽  
Author(s):  
Noémie Janot ◽  
José Paulo Pinheiro ◽  
Wander Gustavo Botero ◽  
Johannes C. L. Meeussen ◽  
Jan E. Groenenberg
Keyword(s):  
Experimental Data ◽  
Fulvic Acid ◽  
Humic Substances ◽  
New Combination ◽  
Model Parameters ◽  
Ion Binding ◽  
Flexible Tool ◽  
Binding Model ◽  
Geochemical Model ◽  
Donnan Model

Environmental contextThe 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. AbstractHere 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.

Metal Ion Binding to Humic Substances: Application of the Non-Ideal Competitive Adsorption Model

1995 ◽  
Vol 29 (2) ◽  
pp. 446-457 ◽  
Author(s):  
Marc F. Benedetti ◽  
Chris J. Milne ◽  
David G. Kinniburgh ◽  
Willem H. Van Riemsdijk ◽  
Luuk K. Koopal
Keyword(s):  
Humic Substances ◽  
Metal Ion ◽  
Competitive Adsorption ◽  
Ion Binding ◽  
Metal Ion Binding ◽  
Adsorption Model

Modeling Ion Binding to Humic Substances: Elastic Polyelectrolyte Network Model

Langmuir ◽  
2010 ◽  
Vol 26 (5) ◽  
pp. 3134-3144 ◽  
Author(s):  
Silvia Orsetti ◽  
Estela M. Andrade ◽  
Fernando V. Molina
Keyword(s):  
Humic Substances ◽  
Network Model ◽  
Ion Binding

Ion Binding to Humic Substances: Measurements, Models, and Mechanisms

1998 ◽  
pp. 483-520 ◽  
Author(s):  
D.G. Kinniburgh ◽  
W.H. van Riemsdijk ◽  
L.K. Koopal ◽  
M.F. Benedetti
Keyword(s):  
Humic Substances ◽  
Ion Binding

scholarly journals Humic matter and contaminants. General aspects and modeling metal ion binding

2001 ◽  
Vol 73 (12) ◽  
pp. 2005-2016 ◽  
Author(s):  
Luuk K. Koopal ◽  
Willem H. van Riemsdijk ◽  
David G. Kinniburgh
Keyword(s):  
Heavy Metal ◽  
Humic Substances ◽  
Fresh Water ◽  
Metal Ion ◽  
Heavy Metal Ions ◽  
Ion Binding ◽  
Inorganic Contaminants ◽  
Metal Ion Binding ◽  
Mineral Particles ◽  
Donnan Model

Humic substances are soil and fresh-water components that play an important role in the binding and transport of both organic and inorganic contaminants. Transport of the contaminants due to ground- and fresh-water dynamics is directly related to the risks associated with contaminations. The mobility of soluble humic substances is related to their interaction with soil mineral particles. Some key references for the binding of organic and inorganic contaminants and for the binding of humics to mineral particles are presented. Humic substances also play a role in the analysis of the contaminants in natural waters and with remediation of water or soil polluted with pesticides, heavy metal ions, and radionuclides. These aspects are illustrated with some examples. The problems that are encountered with the modeling of the binding of contaminants to humics and of heavy metal ions in particular are illustrated by considering the nonideal competitive adsorption model (NICA) extended with electrostatic interactions. The NICA-Donnan model gives quite good results for the description of metal ion binding, as is illustrated for metal ion binding to purified peat humic acid (PPHA). Finally, some remarks are made with respect to the use of the NICA-Donnan model in general purpose speciation programs and of simplified versions of the model for predictions under restricted environmental conditions.

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