SHAABAN Tamara: Theoretical modelling of physical-chemical properties of protactinium complexes

Thesis summary:

Understanding and predicting the physico-chemical properties of radionuclides, and in particular actinides, is at the heart of the challenges posed by multiple applications related to the environment, energy or health. For example, issues related to the management of spent nuclear fuel are at the heart of the concerns of our Western societies, and the intrinsic radioactivity of these nuclei makes them interesting for nuclear medicine. A better understanding of the physical and chemical properties of actinide complexes in the solvated phase, i.e., their speciation, the nature of chemical bonds between actinides and their environment, their thermodynamic and spectroscopic properties, can have direct implications on societal and industrial applications.

The objective of this PhD is to use quantum theoretical modeling to obtain ab initio information (without introducing experimental data) to access photophysical and structural properties and to establish microscopic physicochemical models that can account for macroscopically observable properties. More specifically, the aim is to explore the properties of protactinium complexes using quantum chemical methods, an element whose experimental characterization remains a real challenge. In this very fundamental approach, the PhD student will focus on predicting and determining the structures, IR, UV-Vis, EXAFS or core excitation spectra, and thermodynamic data, at the best of the art, all key data for the experimentalists and to be able to exploit this element at best. The PhD is financed by a collaborative project ANR CHESS and takes place in the PCMT team which has a recognized know-how in the theoretical modeling of f-elements. The PhD student will have access to local and national computing platforms.

PhD student: SHAABAN Tamara

Thesis supervisors : VALLET Valérie - REAL Florent