Contact

Dr. Frank Bok
Chemist
Surface Processes
f.bok@hzdr.de
Phone: +49 351 260 - 2076

Dr. Anke Richter
Head Works Committee
anke.richterAthzdr.de
Phone: +49 351 260 - 2426
Fax: 12426, 3553

Dr. Vinzenz Brendler
Head of Division
Surface Processes
v.brendler@hzdr.de
Phone: +49 351 260 - 2430
Fax: +49 351 260 - 3553

Thermodynamic Reference Database (THEREDA)


Financed by:
At present the project is funded by the Federal Office for Radiation Protection (BfS) with funds from the Federal Ministry for the Environment, Nature Conservation and Nuclear Safety (BMU, 8998-3).
Funding period:
2015/01/01 – 2017/12/31
Cooperation Partner:
Gesellschaft für Anlagen- und Reaktorsicherheit mbH, Process analysis division
Karlsruhe Institute of Technology, Institute for Nuclear Waste Disposal (INE)
Technische Universität Bergakademie Freiberg, Institute of Inorganic Chemistry
Paul Scherrer Institute, Laboratory for Waste Management
People:
Frank Bok, Anke Richter, Vinzenz Brendler
Web page:
https://www.thereda.de/en/


Summary

THEREDA (Thermodynamic Reference Database) is a joint project dedicated to the creation of a comprehensive, internally consistent thermodynamic reference database, to be used with suitable codes for the geochemical modeling of aqueous electrolyte solutions up to high concentrations.

THEREDA provides thermodynamic data and Pitzer interaction coefficients for aqueous solutions which in conjunction with suitable codes allow for the calculation of solubilities of radio-toxic and chemical-toxic elements. For this we orient ourselves to the thermodynamic database from OECD-NEA (https://www.oecd-nea.org/dbtdb/).

Our work is focussed on the critical evaluation and provision of data which support the calculation of solubilities in high-saline solutions, as they can be encountered in rock salt formations. If necessary, data which are adopted from the NEA-database are therefore adapted or complemented. This means in particular that Pitzer interaction coefficients are saved in THEREDA and that thermodynamic standard data are consistent with them.

In difference to the very restrictive quality requirements for the NEA-database we also implement data of lower quality if they are necessary for the calculation of experimentally confirmed solubility data. The classification according to the source, the quality, and the kind of primary experimental data, from which the entered thermodynamic data were derived, is done according to a mutually agreed scheme and is visible to the users of THEREDA.

The internal data structure of THEREDA is designed quite generic, so that an extension of the database, e.g. for other potential types of host rock, is possible at all time. All THEREDA-partners work on the database in a decentralized way using a web-interface. This in conjunction with control mechanisms implemented in the databank sees for the compliance with quality requirements, a comprehensive documentation of the data and internal data consistency.


Publications

Journal papers:

Disposal of nuclear waste in host rock formations featuring high-saline solutions – Implementation of a thermodynamic reference database (THEREDA)
Moog, H. C.; Bok, F.; Marquardt, C. M.; Brendler, V.

Conference contributions (Oral presentations and posters):

Recent and present activities in THEREDA
Moog, H. C.; Altmaier, M.; Brendler, V.; Bok, F.; Gaona, X.; Marquardt, C.; Richter, A.; Scharge, T.; Thoenen, T.; Voigt, W.
  • Lecture (Conference)
    Actinide Brine Chemistry (ABC-Salt V Workshop 2017), 26.-28.03.2017, Ruidoso, USA

THEREDA, the thermodynamic reference database for a nuclear waste disposal in Germany
Bok, F.; Moog, H. C.; Altmaier, M.; Voigt, W.; Thoenen, T.
  • Poster
    17 International Symposium on Solubility Phenomena and Related Equilibrium Processes (ISSP17), 24.-29.07.2016, Geneva, Schweiz

Oxygen solubility modelling in water and brines
Bok, F.; Moog, Helge C.
  • Lecture (Conference)
    17 International Symposium on Solubility Phenomena and Related Equilibrium Processes (ISSP17), 24.-29.07.2016, Geneva, Schweiz

A new set of Pitzer parameters for dissolved oxygen and its implication on the U(IV)/U(VI) system.
Bok, F.; Richter, A.; Brendler, V.; Altmaier, M.
  • Lecture (Conference)
    Workshop on Actinide-Brine-Chemistry (ABC-Salt 4), 14.-15.04.2015, Heidelberg, Deutschland

THEREDA - added value to contaminant speciation in brines
Bok, F.; Richter, A.; Brendler, V.
  • Poster
    International Symposium on Solubility Phenomena and Related Equilibrium Processes (ISSP), 21.-25.07.2014, Karlsruhe, Deutschland

THEREDA revisited – project status in 2013
Brendler, V.; Bok, F.; Marquardt, Ch.; Altmaier, M.
  • Poster
    MIGRATION conference 2013, 08.-13.09.2013, Brighton, United Kingdom

THEREDA – Thermodynamic Reference Database
Moog, H. C.; Bok, F.

A comparison of Pitzer databases for nuclear waste disposal modelling
Bok, F.; Richter, A.; Brendler, V.

A brief comparison of Pitzer databases for nuclear waste disposal modeling
Bok, F.; Voigt, W.; Bube, C.; Wilhelm, S.; Moog, H.
  • Lecture (Conference)
    Actinide and Brine Chemistry in a Salt Repository Workshop (III), 15.-17.04.2013, Santa Fe, USA

THEREDA – A thermodynamic database for increasing confidence in waste disposal
Richter, A.; Bok, F.; Brendler, V.
  • Abstract in refereed journal
    Mineralogical Magazine 76(2012), 2283
  • Lecture (Conference)
    Goldschmidt 2012, 24.-29.06.2012, Montreal, Canada

THEREDA - One Database for thermodynamic and sorption data
Bok, F.; Brendler, V.; Richter, A.
  • Poster
    Experimental Mineralogy Petrology and Geochemistry 2012, 04.-07.03.2012, Kiel, Deutschland
  • Contribution to proceedings
    Experimental Mineralogy Petrology and Geochemistry 2012, 04.-07.03.2012, Kiel, Deutschland


Contact

Dr. Frank Bok
Chemist
Surface Processes
f.bok@hzdr.de
Phone: +49 351 260 - 2076

Dr. Anke Richter
Head Works Committee
anke.richterAthzdr.de
Phone: +49 351 260 - 2426
Fax: 12426, 3553

Dr. Vinzenz Brendler
Head of Division
Surface Processes
v.brendler@hzdr.de
Phone: +49 351 260 - 2430
Fax: +49 351 260 - 3553