Contact

Dr. Frank Bok

Chemist
Thermo­dynamics of Actinides
f.bok@hzdr.de
Phone: +49 351 260 3551

Dr. Anke Richter

Head Works Committee
Thermo­dynamics of Actinides
anke.richterAthzdr.de
Phone: +49 351 260 2426

Prof. Dr. Vinzenz Brendler

Head of Department
Thermo­dynamics of Actinides
v.brendler@hzdr.de
Phone: +49 351 260 2430

Foto: Thereda ©Copyright: Prof. Dr. Vinzenz Brendler, Thereda

orangener Pfeilhttps://www.thereda.de/en

Thermodynamic Reference Database (THEREDA)

Financed by:
The actual project phase is funded by the Bundesgesellschaft für Entsorgung (BGE).
Funding period:
2020/01 – 2025/01
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
  • CSD INGENIEURE AG
People:
Frank Bok, Anke Richter, Vinzenz Brendler
Web page:

Summary

The Thermodynamic Reference Database (THEREDA) is designed for geo-chemical models in the context of a radioactive waste repository. The primary focus is on the correct calculation of the solubilities of radionuclides, fission products and matrix elements (construction materials and mineral phases of the surrounding host rock).

THEREDA especially addresses high-salinity aqueous solutions (brines) and therefore supports the Pitzer ion-interaction approach. Great effort has been made to ensure the internal consistency of the data.

For the oceanic salt system (Na, K, Mg, Ca, Cl, SO4, CO3), THEREDA is applicable in the temperature range from 0 to 110 °C, for some subsystems even beyond. As such, THEREDA is the only database in the world that polythermally covers the entire system of oceanic salts. The current radionuclide selection includes actinides (Th, U, Np, Pu, Am, Cm) and fission products (Se, Sr, Tc, Cs). There is also data for some heavy metals (Pb, Zn) available. The majority of the data for these radionuclides is valid for 25 °C.

THEREDA can export ready-to-use parameter files in the formats of commonly used geochemical codes: Geochemist's Workbench and PHREEQC/PhreePlot.

THEREDA's data set is regularly benchmarked by recalculating experimental measured values, with all results documented in the "Application examples" section.

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):

THEREDA - Thermodynamic Reference Database

Moog, H. C.; Bok, F.; Freyer, D.; Gaona, X.; Thoenen, T.

  • Poster (Online presentation)
    Goldschmidt2021, 04.-09.07.2021, Lyon, Frankreich

THEREDA – Thermodynamic Reference Database for the nuclear waste disposal in Germany

Bok, F.; Moog, H. C.; Altmaier, M.; Freyer, D.; Thoenen, T.

  • Poster (Online presentation)
    Tage der Standortauswahl, 11.-12.02.2021, Freiberg, Deutschland
  • Lecture (Conference) (Online presentation)
    Tage der Standortauswahl, 11.-12.02.2021, Freiberg, Deutschland

THEREDA – Thermodynamic Reference Database for the nuclear waste disposal in Germany

Bok, F.; Moog, H. C.; Gaona, X.; Freyer, D.; Throenen, T.

  • Poster (Online presentation)
    International Symposium on Solubility Phenomena (ISSP-19), 11.-16.07.2021, Albuquerque, USA

Thermodynamic Reference Database (THEREDA) – Present activities

Moog, H. C.; Bok, F.; Freyer, D.; Gaona, X.; Thoenen, T.

  • Lecture (Conference) (Online presentation)
    Goldschmidt2020, 21.-26.06.2020, Honolulu, USA
  • Contribution to proceedings
    Goldschmidt2020, 21.-26.06.2020, Honolulu, USA
    Golschmidt2020: Geochemical Society

THEREDA – Thermodynamic Reference Database

Moog, H. C.; Scharge, T.; Bok, F.; Brendler, V.; Richter, A.; Morin, D.; Thoenen, T.; Altmaier, M.; Cevirim-Papaioannou, N.; Gaona, X.; Marquardt, C.; Freyer, D.; Pannach, M.; Sohr, J.

  • Poster
    International Workshop on “How to integrate geochemistry at affordable costs into reactive transport for large-scale systems”, 05.-07.02.2020, Dresden, Deutschland

THEREDA - Achievements, present activities, and future developments

Moog, H. C.; Altmaier, M.; Bok, F.; Brendler, V.; Freyer, D.; Gaona, X.; Marquardt, C.; Richter, A.; Scharge, T.; Seher, H.; Thoenen, T.; Voigt, W.

  • Lecture (Conference)
    Actinide Brine Chemistry (ABC-Salt) VI Workshop 2019, 25.-26.06.2019, Karlsruhe, Deutschland

Thermodynamic Reference Database - Recent and present activities in THEREDA

Moog, H. C.; Bok, F.; Marquardt, C.; Thoenen, T.; Voigt, W.; Yalçintaş, E.

  • Lecture (Conference)
    GTT Users' Meeting 2018, 27.-29.06.2018, Herzogenrath-Kohlscheid, Deutschland

THEREDA, the thermodynamic reference database for a nuclear waste disposal in Germany

Bok, F.; Moog, H. C.; Altmaier, M.; Voigt, W.; Thoenen, T.

  • Poster
    Goldschmidt2018, 12.-17.08.2018, Boston, USA

Thermodynamic modelling of Selenium in environmental conditions: traps, pitfalls and perspectives

Bok, F.; Jordan, N.; Brendler, V.

  • Lecture (Conference)
    256th ACS National Meeting & Exposition, 19.-23.08.2018, Boston, USA

Mechanistic models for uranium sorption on iron minerals: Comparing their parametrization and surface species

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

  • Lecture (Conference)
    255th ACS National Meeting & Exposition, 18.-22.03.2018, New Orleans, LA, USA

Building a reference database for thermodynamic sorption modelling

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

  • Lecture (Conference)
    254th ACS National Meeting, 20.-24.08.2017, Washington, DC, USA

THEREDA – Thermodynamic Reference Database

Moog, H. C.; Altmaier, M.; Bok, F.; Brendler, V.; Gaona, X.; Marquardt, C.; Montoya, V.; Richter, A.; Scharge, T.; Thoenen, T.; Voigt, W.; Yalçintaş, E.

  • Lecture (Conference)
    ENTRIA Conference, 26.-28.09.2017, Braunschweig, Deutschland

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 –Thermodynamic Reference Database for the Nuclear Waste Disposal in Germany

Bok, F.; Moog, H. C.; Altmaier, M.; Voigt, W.; Thoenen, T.

  • Lecture (Conference)
    21. European Conference on Thermophysical Properties, 03.-08.09.2017, Graz, Österreich

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, H. 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, C.; Altmaier, M.

  • Poster
    MIGRATION conference 2013, 08.-13.09.2013, Brighton, United Kingdom

THEREDA – Thermodynamic Reference Database

Moog, H. C.; Bok, F.

  • Lecture (Conference)
    Goldschmidt2013, 25.-30.08.2013, Florence, Italy
  • Open Access Logo Abstract in refereed journal
    Mineralogical Magazine 77(2013)5, 1783-1783
    DOI: 10.1180/minmag.2013.077.5.13

A comparison of Pitzer databases for nuclear waste disposal modelling

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

  • Poster
    Goldschmidt2013, 25.-30.08.2013, Florence, Italy
  • Open Access Logo Abstract in refereed journal
    Mineralogical Magazine 77(2013)5, 730-730
    DOI: 10.1180/minmag.2013.077.5.2

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