Rare Earth Elements binding to humic acids: NICA-Donnan model parameterization
2023
Otero-Fariña, Alba | Janot, Noémie | Marsac, Remi | Catrouillet, Charlotte | Groenenberg, Jan, E | Laboratoire Interdisciplinaire des Environnements Continentaux (LIEC) ; Institut Ecologie et Environnement (INEE) ; Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire Terre et Environnement de Lorraine (OTELo) ; Institut national des sciences de l'Univers (INSU - CNRS)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS) | University of Leeds | Laboratoire Sols et Environnement (LSE) ; Université de Lorraine (UL)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE) | Interactions Sol Plante Atmosphère (UMR ISPA) ; Ecole Nationale Supérieure des Sciences Agronomiques de Bordeaux-Aquitaine (Bordeaux Sciences Agro)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE) | Géosciences Rennes (GR) ; Université de Rennes (UR)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire des Sciences de l'Univers de Rennes (OSUR) ; Université de Rennes (UR)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Rennes 2 (UR2)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Rennes 2 (UR2)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Centre National de la Recherche Scientifique (CNRS) | Institut de Physique du Globe de Paris (IPGP (UMR_7154)) ; Institut national des sciences de l'Univers (INSU - CNRS)-Université de La Réunion (UR)-Institut de Physique du Globe de Paris (IPG Paris)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité) | Department of Environmental Sciences [Wageningen] ; Wageningen University and Research [Wageningen] (WUR) | ANR-10-LABX-0021,RESSOURCES21,Strategic metal resources of the 21st century(2010)
Rationale: Understanding REE speciation in different natural environments is important to evaluate their environmental risks since different chemical species of an element may have different bioavailability and toxicity. REEs have a great affinity for particulate- and dissolved organic matter, particularly fulvic and humic acids (HA). Thus, the use of humic ion-binding models may help to understand and predict the behaviour and speciation of these species in surface waters, groundwaters, and soils.Methodology: In this work, we used previously published experimental datasets to parametrize the NICA-Donnan (ND) model for REEs binding with HA, using the model optimization tool PEST-ORCHESTRA. We propose to use linear-free energy relationships (LFER) to constrain the number of parameters to optimize.Results: We determined a coherent ND parameter set for the whole REEs series being compatible with available generic ND parameters for other metals. The impact of pH, ionic strength, REE/HA ratio as well as the presence of competitors (Fe3+, Al3+ and Cu2+) on model results is analysed.Discussion: We consolidate the confidence in our derived ND parameters for REE by comparing with the Irving-Rossotti LFER. We also showed the general applicability of this relationship to predict and constrain metal-binding parameters for the NICA-Donnan model. We discuss observed shortcomings and come with suggestions for potential improvement of NICA-Donnan modelling.
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