THEREDA - added value to contaminant speciation in brines


THEREDA - added value to contaminant speciation in brines

Bok, F.; Richter, A.; Brendler, V.

The cooperative project THEREDA establishes a consistent and quality assured database for elements, temperature and pressure ranges relevant for (nuclear) waste disposal. Its focus is on repositories in salt host rocks, thus utilizing the Pitzer model for ion-ion-interactions. Data access is possible via http://www.thereda.de including ready-to-use databases for four common geochemical codes (ChemApp, EQ3/6, Geochemist’s Workbench, PHREEQC). A first data release was issued in 2011; the newest release covers tetra- and hexavalent uranium data for the system of oceanic salts containing Na, K, Mg, Ca, Cl, S, C, and Si.
The NEA Thermodynamic Database (TDB) [1,2] is the major source for thermodynamic data of the aqueous and solid uranium species. Additionally, recently published papers and partially unpublished works from KIT-INE are considered, also addressing Pitzer parameters [3]. Moreover, the THEREDA data release included thermodynamic data of secondary mineral phases formed in the waste material, which were excluded by [1,2] as a result of very stringent quality demands.
The main focus of the THEREDA database is the provision of data for the correct calculation of the solubility of radiotoxic elements in highly saline solutions. Thus, predictive test calculations for the solubility of uranium minerals for both main redox states of uranium (+IV and +VI) were carried out including other Pitzer databases. Modeling results were compared to experimental solubility data from literature references [4–6] and indicate the high quality of the THEREDA data base itself.

Keywords: THEREDA; Thermodynamic Reference Database; Pitzer; uranium

  • Poster
    International Symposium on Solubility Phenomena and Related Equilibrium Processes (ISSP), 21.-25.07.2014, Karlsruhe, Deutschland

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Publ.-Id: 20314