Actinide thermodynamics department
Research
The research topics of the Department of Actinide Thermodynamics within the Institute of Resource Ecology are clustered around the determination of thermodynamic (and kinetic) parameters, their evaluation, processing, storage in respective databases and utilization for geochemical modeling. From a chemical point of view the focus is set on heavy metal contaminants, namely long-lived radionuclides. Their environmental fate, including migration and entrance into the food chain is of paramount societal concern. Respective precaution, detoxification, separation and remediation measures need to be designed on the basis of a mechanistic understanding of all relevant physico-chemical processes. Then in turn a realistic, i.e. precise and robust forecast of their dissemination in geo- and biosphere and the risk involved for human health becomes possible.
Whereas the thermodynamic of aquatic species is often quite well understood, the picture is different for surface processes such as surface complexation, ion exchange, mineral transformation and surface precipitation - all of them considered important retardation mechanisms in complex environmental systems. With respect to solid phases research primarily deals with those minerals dominati
ng most rocks and soils. Prominent examples are the rock-forming constituents of crystalline rocks such as quartz, feldspars and mica, or alumosilicates such as kaolinite, illite, or montmorillonite. Engineered systems of interest are iron minerals and cementitious compounds.
Based on own investigations but also strongly embedded in the research topics of other departments (namely Surface Processes, Chemistry of the f-Elements, Molecular Structure and Biogeochemistry) the identification of (surface) species and development of molecular models lays the foundation of realistic sets of species and their reaction equations - usually called model development. In a second step formation constants and other thermodynamic parameters are determined through experimental series under varying boundary conditions like pH, redox potential, ionic strength, temperature or CO2 partial pressure. This allows for the parameterization of the models derived afore. Species sets, reactions and parameters then support the compilation of respective geochemical databases providing required for the assessment of the macroscopic migration behavior of the long-lived radionuclides. Respective codes are shared with the department of Reactive Transport, where the team also provides many aspects of surface characterizations needed for our own model development. Another overarching goal is a tiered approach towards upscaling from the nano- to the macro scale, bridging the distance between atomistic investigations and the large scale prognostics required e.g. in performance assessment of nuclear waste repositories and covering distances of several km over up to one million years.
The actual major research topics of our department can be su
mmarized as follows:
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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
The many Shapley values for explainable artificial intelligence: A sensitivity analysis perspective
Borgonovo, E.; Plischke, E.; Rabitti, G.
Abstract
Predictive models are increasingly used for managerial and operational decision-making. The use of complex machine learning algorithms, the growth in computing power, and the increase in data acquisitions have amplified the black-box effects in data science. Consequently, a growing body of literature is investigating methods for interpretability and explainability. We focus on methods based on Shapley values, which are gaining attention as measures of feature importance for explaining black-box predictions. Our analysis follows a hierarchy of value functions, and proves several theoretical properties that connect the indices at the alternative levels. We bridge the notions of totally monotone games and Shapley values, and introduce new interaction indices based on the Shapley-Owen values. The hierarchy evidences synergies that emerge when combining Shapley effects computed at different levels. We then propose a novel sensitivity analysis setting that combines the benefits of both local and global Shapley explanations, which we refer to as the “glocal” approach. We illustrate our integrated approach and discuss the managerial insights it provides in the context of a data-science problem related to health insurance policy-making.
Keywords: Sensitivity analysis; Game theory; Interactions
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European Journal of Operational Research 318(2024)3, 911-926
DOI: 10.1016/j.ejor.2024.06.023
Cited 1 times in Scopus
Downloads
Permalink: https://www.hzdr.de/publications/Publ-40064
Team
Head | |||||
Name | Bld./Office | +49 351 260 | |||
---|---|---|---|---|---|
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-biondohzdr.de | ||||
Viktor Dück | 801/P306 | 3241 | v.dueckhzdr.de | ||
Alexandra Duckstein | 801/P153 | 2774 | a.ducksteinhzdr.de | ||
Dr. Stephan Hilpmann | 801/P306 | 2860 | s.hilpmannhzdr.de | ||
Dr. Jerome Kretzschmar | 801/P207 | 3136 | j.kretzschmarhzdr.de | ||
Dr. Elmar Plischke | e.plischkehzdr.de | ||||
Dr. Solveig Pospiech | 801/P205 | 2438 | s.pospiechhzdr.de | ||
Dr. Anke Richter | 801/P202 | 2426 | anke.richterhzdr.de | ||
Dr. Katja Schmeide | 801/P208 | 2436 2513 | k.schmeidehzdr.de | ||
Salim Shams Aldin Azzam | 801/P348 | 2386 | s.shamshzdr.de | ||
Susanne Zechel | 801/P352 | 3328 | s.zechelhzdr.de |
Analytics
Head | |||||
Name | Bld./Office | +49 351 260 | |||
---|---|---|---|---|---|
Dr. Harald Foerstendorf | 801/P251 | 3664 2504 | h.foerstendorfhzdr.de | ||
Employees | |||||
Name | Bld./Office | +49 351 260 | |||
Sabrina Beutner | 801/P203 | 2429 2528 | s.beutnerhzdr.de | ||
Tim Gitzel | 801/P316 | 2025 | t.gitzelhzdr.de | ||
Dominik Goldbach | 801/P203 | 3198 | d.goldbachhzdr.de | ||
Karsten Heim | 801/P201 | 2434 2504 | k.heimhzdr.de | ||
Sylvia Schöne | 801/P203 | 3198 2526 | s.schoene@hzdr.de, s.guertlerhzdr.de |