Actinide thermodynamics department
Research
The department of “Thermodynamics of Actinides” is hosting a significant part of the analytical backbone of the institutes, e.g. mass spectrometry, atomic emission spectrometry, elemental analyses, powder diffraction, vibrational and nuclear magnetic resonance spectroscopy. This allows us to work on several steps in the thermodynamics value chain.
From a chemical point of view, the focus is set on heavy metal contaminants, namely long-lived radionuclides. The derivation of parameters describing hydrolysis, aqueous complexation, surface reactions or solubilities are combined with structural investigations to validate the species set forming reactions, enabling mechanistic models. Such parameters are fed into respective databases after verification. Gaps still remaining can be closed by applying different estimation methods, from mineral analogies to Linear Free Energy Relationships.
Combined with field data (mineralogical composition, porosity, pH, redox potential, ionic strength, temperature, or CO2 partial pressure), geochemical speciation patterns and radionuclide retardation can then be computed for complex systems on different scales. To name just a few, we worked on cementitious barriers with organic additives, with real-world crystalline samples or with Chornobyl soils. There, also, geostatistics helps to map the heterogeneities observed, and sensitivity / uncertainty analysis not only increases confidence in computational results but supports also the identification of critical parameters and submodels.
Quite recently, these approaches were complemented by machine learning methods, eventually leading to digital twins for nuclear waste repositories. Eventually, this shall bridge the distance between atomistic investigations and the large-scale prognostics required e.g. in performance assessment covering distances of several km over up to one million years.
The actual major research topics of our department can be summarized as follows:
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Spectroscopic characterization of heavy metal species in aqueous solutions and at mineral surfaces.
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(Radio)chemical analyses of contaminant elements as well as matrix compounds down to the ultratracer level.
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Set-up of thermodynamic data bases for prospective deep nuclear waste repositories.
Latest publication
EURAD state-of-the-art report: development and improvement of numerical methods and tools for modeling coupled processes in the field of nuclear waste disposal
Claret, F.; Prasianakis, N. I.; Baksay, A.; Lukin, D.; Pepin, G.; Ahusborde, E.; Amaziane, B.; Bátor, G.; Becker, D.; Bednár, A.; Béreš, M.; Bérešová, S.; Böthi, Z.; Brendler, V.; Brenner, K.; Březina, J.; Chave, F.; Churakov, S. V.; Hokr, M.; Horák, D.; Jacques, D.; Jankovský, F.; Kazymyrenko, C.; Koudelka, T.; Kovács, T.; Krejčí, T.; Kruis, J.; Laloy, E.; Landa, J.; Ligurský, T.; Lipping, T.; López-Vázquez, C.; Masson, R.; Meeussen, J. C. L.; Mollaali, M.; Mon, A.; Montenegro, L.; Pisani, B.; Poonoosamy, J.; Pospiech, S. I.; Saâdi, Z.; Samper, J.; Samper-Pilar, A.-C.; Scaringi, G.; Sysala, S.; Yoshioka, K.; Yang, Y.; Zuna, M.; Kolditz, O.
Abstract
The Strategic Research Agenda (SRA; https://www.ejp-eurad.eu/publications/eurad-sra) of the European Joint Programme on Radioactive Waste Management (EURAD; https://www.ejp-eurad.eu/) describes the scientific and technical domains and sub-domains and knowledge management needs of common interest between EURAD participant organizations. Theme number 7 is entitled “Performance assessment, safety case development and safety analyses.” A list of research and development priorities and activities of common interest to be addressed within EURAD for theme 7 have been established. Amongst others, the Understanding and modelling of multi-physical Thermo-Hydro-Mechanical-Chemical coupled processes (THMC) occurring in radioactive waste disposal is a major and permanent issue to support optimization of design and safety case abstraction. To tackle this challenge a research work package entitled “DONUT: Development and improvement of numerical methods and tools for modelling coupled processes” has been conducted within the EURAD join programming initiative. The purpose of this work package is to improve/develop methods or numerical tools in order to go a step further in development of (i) relevant, performant and cutting-edge numerical methods that can easily be implemented in existing or new tools, in order to carry out high-performance computing to facilitate the study of highly coupled processes in large systems, (ii) numerical scale transition schemes for coupled processes, (iii) innovative numerical methods to carry out uncertainty and sensitivity analyses. In this paper the work carried out within the DONUT work package is put in perspective regarding the existing concept and literature on the field. It does not pretend to be exhaustive but rather to put emphasis on particular issues tackled during the project.
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Frontiers in Nuclear Engineering 3(2024), 1437714
DOI: 10.3389/fnuen.2024.1437714
Cited 1 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-40923
Team
Head | |||||
Name | Bld./Office | +49 351 260 | |||
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Prof. Dr. Vinzenz Brendler | 801/P250 | 2430 | v.brendler@hzdr.de | ||
Employees | |||||
Name | Bld./Office | +49 351 260 | |||
Dr. Frank Bok | 801/P202 | 3551 | f.bok@hzdr.de | ||
Rodrigo Castro Biondo | r.castro-biondo![]() | ||||
Viktor Dück | 801/P306 | 3241 | v.dueck![]() | ||
Alexandra Duckstein | 801/P153 | 2774 | a.duckstein![]() | ||
Dr. Stephan Hilpmann | 801/P306 | 2860 | s.hilpmann![]() | ||
Dr. Jerome Kretzschmar | 801/P207 | 3136 | j.kretzschmar![]() | ||
Dr. Elmar Plischke | e.plischke![]() | ||||
Dr. Solveig Pospiech | 801/P205 | 2438 | s.pospiech![]() | ||
Dr. Anke Richter | 801/P202 | 2426 | anke.richter![]() | ||
Dr. Katja Schmeide | 801/P208 | 2436 2513 | k.schmeide![]() | ||
Salim Shams Aldin Azzam | 801/P348 | 2386 | s.shams![]() | ||
Claudia Sieber | 801/P254 | 2251 | c.sieber![]() | ||
Susanne Zechel | 801/P352 | 3328 | s.zechel![]() |
Analytics
Head | |||||
Name | Bld./Office | +49 351 260 | |||
---|---|---|---|---|---|
Dr. Harald Foerstendorf | 801/P251 | 3664 2504 | h.foerstendorf![]() | ||
Employees | |||||
Name | Bld./Office | +49 351 260 | |||
Sabrina Beutner | 801/P203 | 2429 2528 | s.beutner![]() | ||
Tim Gitzel | 801/P316 | 2025 | t.gitzel![]() | ||
Dominik Goldbach | 801/P203 | 3198 | d.goldbach![]() | ||
Karsten Heim | 801/P201 | 2434 2504 | k.heim![]() | ||
Sylvia Schöne | 801/P203 | 3198 2526 | s.schoene@hzdr.de, s.guertler![]() |