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Uncertainties in chemical modelling of solubility, speciation and sorption

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Abstract

Chemical analyses become more and more expensive to perform, and more and more research is based on numerical simulation. However, all numerical models are subject to uncertainties, either in the implementation of the model towards reality or simply that the desired input data are not explicitly known without uncertainties. These uncertainties will affect the predictability of any model and thus it is of vital interest that the effect of these uncertainties is known. Especially if the result of the simulations is a topic upon which serious decisions are going to be made. In this paper, we outline a simple and rather straight forward approach to the effect of uncertainties on such simple chemical calculations as solubility of a solid phase in a given water and the chemical speciation of a solution. In addition, we also touch upon the much more complicated matter of uncertainties in sorption modelling—a subject which will be enlightened in much greater detail in an upcoming NEA publication in the matter.

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Acknowledgments

This work was supported by the Swedish radiation and safety authority (SSM) and the development of the fisher program by the NEA/OECD “NEA Sorption Project Phase III”. In addition, we gratefully acknowledge the work preformed on sorption modelling by Dr Vinzenz Brendler and Dr. Johannes Lutzenkirchen.

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Authors and Affiliations

  1. Nuclear chemistry/Industrial materials recycling, Department Chemical and Biological Engineering, Chalmers University of Technology, SE-41296, Göteborg, Sweden

    C. Ekberg & A. Ödegaard-Jensen

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  1. C. Ekberg
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  2. A. Ödegaard-Jensen
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Correspondence to C. Ekberg.

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This article is part of the Topical Issue “Quality Assurance of Thermodynamic Data”.

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Ekberg, C., Ödegaard-Jensen, A. Uncertainties in chemical modelling of solubility, speciation and sorption. Accred Qual Assur 16, 207–214 (2011). https://doi.org/10.1007/s00769-010-0723-4

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  • DOI: https://doi.org/10.1007/s00769-010-0723-4

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