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.richterhzdr.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

https://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 – 2025/06

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:

https://www.thereda.de/en/

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:

THEREDA: Thermodynamic reference database for geochemical modelling of nuclear waste disposal under saline conditions – Application, overview, and new developments

Moog, H.; Altmaier, M.; Bok, F.; Brendler, V.; Freyer, D.; Gaona, X.; Hagemann, S.; Miron, G.-D.; Pannach, M.; Sohr, J.; Voigt, W.; Voss, M.; Wissmeier, L.

Applied Geochemistry 196(2025), 106646
DOI: 10.1016/j.apgeochem.2025.106646

Formation constant of the double salt CsCl·2NaCl·2H₂O(cr)

Bok, F.

THEREDA Journal 3(2023)1, 1-6
URN: urn:nbn:de:bsz:105-qucosa2-886044 nbn-resolving.org

The solubility of oxygen in water and saline solutions

Bok, F.; Moog, H. C.; Brendler, V.

Frontiers in Nuclear Engineering 2(2023), 1158109
DOI: 10.3389/fnuen.2023.1158109
Cited 27 times in Scopus

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.

Applied Geochemistry 55(2015), 72-84
DOI: 10.1016/j.apgeochem.2014.12.016
Cited 46 times in Scopus

Conference contributions (Oral presentations and posters):

THEREDA - Thermodynamic Reference Database

Moog, H. C.; Hagemann, S.; Kozlowski, A.; Seher, H.; Bok, F.; Brendler, V.; Richter, A.; Wissmeier, L.; Altmaier, M.; Gaona, X.; Kiefer, C.; Marquardt, C.; Freyer, D.; Pannach, M.; Sohr, J.; Voigt, W.; Miron, D.-G.

Poster
19th Conference on the Migration of Actinides and Fission Products in the Geosphere (Migration '25), 21.-26.09.2025, New Orleans, USA

THEREDA - Thermodynamic Reference Database

Moog, H. C.; Scharge, T.; Seher, H.; Bok, F.; Brendler, V.; Richter, A.; Wissmeier, L.; Henneberg, M.; Altmaier, M.; Gaona, X.; Cevirim-Papaioannou, N.; Freyer, D.; Pannach, M.; Sohr, J.; Voigt, W.

Poster
Interdisciplinary Research Symposium on the Safety of Nuclear Disposal Practices safeND 2023, 13.-15.09.2023, Berlin, Deutschland

THEREDA – Recent, present, and future developments

Moog, H. C.; Bok, F.; Gaona, X.; Freyer, D.; Miron, D.; Wissmeier, L.

Lecture (Conference)
Actinide and Brine Chemistry in a Salt Repository Workshop VII (ABC Salt VII), 15.-16.06.2023, Santa Fe, USA

THEREDA: Polythermal extension of the Pitzer database for strontium

Bok, F.; Moog, H. C.; Voigt, W.

Lecture (Conference)
Actinide and Brine Chemistry in a Salt Repository Workshop VII (ABC Salt VII), 15.-16.06.2023, Santa Fe, USA

Quality assurance for chemical databases using the example of the thermodynamic reference database THEREDA

Bok, F.; Moog, H. C.; Gaona, X.; Freyer, D.; Wissmeier, L.

Invited lecture (Conferences)
BASE-Workshop „Trust in Models“ (TiM 2022), 17.-18.11.2022, Berlin, Deutschland

THEREDA - Thermodynamic Reference Database

Gaona, X.; Bok, F.; Freyer, D.; Moog, H. C.; Wissmeier, L.

Poster (Online presentation)
Processes Influencing Radionuclide Transport and Retention - Investigations Across Scales (TransRet2020), 12.-13.10.2021, Karlsruhe, Deutschland

THEREDA - Thermodynamic Reference Database

Moog, H. C.; Scharge, T.; Seher, H.; Bok, F.; Brendler, V.; Richter, A.; Wissmeier, L.; Altmaier, M.; Gaona, X.; Cevirim-Papaioannou, N.; Freyer, D.; Pannach, M.; Sohr, J.; Voigt, W.

Poster (Online presentation)
SafeND Interdisziplinäres Forschungssymposium für die Sicherheit der nuklearen Entsorgung, 10.-12.11.2021, Berlin, Deutschland
Contribution to proceedings
Safety of Nuclear Waste Disposal, 10.-12.11.2021, Berlin, Deutschland
Safety of Nuclear Waste Disposal, Berlin: BASE, 157-158
DOI: 10.5194/sand-1-157-2021

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

Bok, F.; Moog, H. C.; Gaona, X.; Freyer, D.; Wissmeier, L.

Poster
3rd Conference on Key Topics in Deep Geological Disposal, 04.-06.07.2022, Köln, Deutschland

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
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
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