Dr. Anke Richter
Head Works Committee
Thermodynamics of Actinides
anke.richter
hzdr.de
Phone: +49 351 260 2426
Thermodynamic Reference Database (THEREDA)
- 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
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.
The THEREDA dataset is constantly tested by re-calculating experimental solubility data from literature. The results are given on the projects web page in the "Application cases" menu. Currently, more than 500 such test calculations are available for the user to evaluate the quality of THEREDA.
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.
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Applied Geochemistry 55(2015), 72-84
Online First (2015) DOI: 10.1016/j.apgeochem.2014.12.016
Cited 27 times in Scopus
Conference contributions (Oral presentations and posters):
THEREDA – Thermodynamic Reference Database for the nuclear waste disposal in Germany
Bok, F.; Moog, H. C.; Altmaier, M.; Freyer, D.; Thoenen, T.
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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
Thermodynamic Reference Database (THEREDA) – Present activities
Moog, H. C.; Bok, F.; Freyer, D.; Gaona, X.; Thoenen, T.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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Poster
MIGRATION conference 2013, 08.-13.09.2013, Brighton, United Kingdom
THEREDA – Thermodynamic Reference Database
Moog, H. C.; Bok, F.
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Lecture (Conference)
Goldschmidt2013, 25.-30.08.2013, Florence, Italy -
Abstract in refereed journal
Mineralogical Magazine 77(2013)5, 1783-1783
Online First (2013) DOI: 10.1180/minmag.2013.077.5.13
A comparison of Pitzer databases for nuclear waste disposal modelling
Bok, F.; Richter, A.; Brendler, V.
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Poster
Goldschmidt2013, 25.-30.08.2013, Florence, Italy -
Abstract in refereed journal
Mineralogical Magazine 77(2013)5, 730-730
Online First (2013) 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.
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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.
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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.
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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
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
