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PhD position (H/F) to work on spectroscopic and computational studies of actinides complexation with inorganic ligands

This offer is available in the following languages:
Français - Anglais

Date Limite Candidature : lundi 13 décembre 2021

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General information

Reference : UMR8523-FLOREA-001
Date of publication : Monday, November 22, 2021
Scientific Responsible name : Dr Florent Réal (U. Lille, PhLAM), Dr Valérie Vallet (U. Lille, PhLAM), Dr Norbert Jordan (HZDR), Nina Huittinen (HZDR)
Type of Contract : PhD Student contract / Thesis offer
Contract Period : 36 months
Start date of the thesis : 1 March 2022
Proportion of work : Full time
Remuneration : 2 135,00 € gross monthly

Description of the thesis topic

The overall goal of the project is to expand the level of knowledge and the thermodynamic database for actinides with relevance for long-term safety analyzes for the final storage of highly radioactive heat-producing nuclear waste. In addition, this project aims at understanding the optical properties of radioelements in solution by performing experiments coupled with high precision quantum chemical calculations. This co-supervised thesis will explore the electronic structure of actinide complexes with inorganic ligands through a joint Franco-German theoretical and experimental approach.
At the Physique des Lasers Atomes et Molécules (PhLAM) laboratory at the University of Lille, structures, spectra, and thermodynamic quantities will be predicted by quantum chemical calculations of electronic structures, at the best state of the art. At the Institute of Resource Ecology at HZDR in Dresden, synthesis and experimental characterizations of relevant systems, for which data are non-existent or incomplete, will be performed. The determined thermodynamic complexation constants at infinite dilution, the ion interaction coefficients ε(j;k) (specific ion interaction theory SIT), and the thermodynamic functions will be implemented in the thermodynamic reference database THEREDA. The improved basic process understanding of the migration of actinides at higher ionic strengths and temperatures will enable a more reliable description of radionuclide transport for use in long-term safety assessments for repositories.
Ph.D. student:
Spectroscopic and computational studies of actinides complexation with inorganic ligands
The Ph.D. position will be available from 1st of March 2022. The employment contract is limited to three years. The Ph.D. student is expected to spend 3 months in Lille and 9 months in Dresden each single year.

The Ph.D. student will be responsible for:
- synthesis of actinide stock solutions at different oxidation states by means of electrochemical methods and their characterization using UV-vis/NIR spectroscopy.
- complexation studies in aqueous solutions of actinides with inorganic ligands at different physico-chemical conditions (pH, ionic strength, temperature). In situ monitoring of the speciation of actinides and simultaneous identification of the prevailing species as well as their stoichiometries by means of advanced spectroscopic techniques such as UV-vis, X-ray absorption, IR as well as NMR and EPR spectroscopy.
- calculation of changes occurring in the nuclear, electronic, vibrational, and/or rotational structure of the complexes. These properties will be calculated using various quantum chemical approaches.
- derivation of robust and reliable thermodynamic data and functions (log10 K°(T), ΔrS°, ΔrH°) and ion interaction coefficients ε(j;k) by applying the SIT.
- preparation of research papers for leading journals and dissemination of project results at project meetings of the joint project and at conferences/workshops.

Work Context

This Ph.D. position is part of a joint binational project involving the University of Lille (France) and the HZDR in Dresden (Germany). Within the University of Lille, the PhLAM laboratory has a Theoretical Molecular Physical-Chemistry research group expert in the modelling of the properties of radionuclides relevant to the nuclear fuel cycle. As member of the Helmholtz Association of German Research Centers, the HZDR center's focus is on interdisciplinary research in the areas energy, health and matter. Research and development at the Institute of Resource Ecology (IRE) comprises the assessment and reduction of risks related to the nuclear fuel cycle, particularly the disposal of nuclear waste, and the production of energy in nuclear power plants.

We offer
- A vibrant research community in an open, diverse, and international work environment.
- Scientific excellence and high quality of training, coaching, and mentoring programs according to the Doctoral Guidelines of the two institutions.
- International research community and stimulating graduate training programs within the University of Lille.
- Broad national and international science networks.

Constraints and risks

The main interest of the subject being related to radiochemical compounds, the PhD student will work with radioactive materials and thus be trained to manipulate in a secured framework.

Additional Information

We are looking for an excellent and motivated candidate with:
- a very good degree (diploma or master) in chemistry or a comparable natural or engineering science.
- prior knowledge in the field of radiochemistry/spectroscopy and/or ab initio simulations of the electronic states of 4f/5f elements.
- preparedness to handle radioactive elements.
- capacity for interdisciplinary research including willingness for research stays at partner institutions.
- very good communication skills (written and oral) in English. Knowledge of French is appreciable.
- the ability to communicate and work in a scientific environment and willingness to participate in scientific conferences, workshops, and project meetings.

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