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the se2017 PCMT CEA English .pdf

Nom original: the_se2017-PCMT-CEA-English.pdf
Auteur: GUILLAUMONT Dominique

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Molecular modelling of plutonium in organic solution

PhD project overview
Topics: separation chemistry, computational chemistry, quantum chemistry
Duration: 3 years
Gross monthly salary: 2000 euros
Start date: flexible from October 2017 to January 2019
Location: CEA Marcoule and University of Lille in France
PhD supervisers: Florent Real, Valérie Vallet (University of Lille) and Dominique Guillaumont
Candidate requirements: graduate student with a degree in chemistry or physics with a strong
interest in computational chemistry

Project description
The French Alternative Energies and Atomic Energy Commission (CEA) is engaged in
research to develop solvent extraction processes to achieve uranium and plutonium separation
from nuclear waste.
The PhD project aims at investigating the molecular organisation of organic phases in the
presence of plutonium and extractant molecules through molecular dynamics simulations.
Molecular dynamics can simulate the time evolution of a molecular system and take into
account explicitly solvation effects. Molecular dynamics methods use force field to compute
the atomic interactions. The work will involve the development of force field parameters from
quantum chemistry calculation to describe the interactions between plutonium and the
molecular extractants. The results will be validated against experimental data provided by our
laboratory. The outcomes of the project are expected to contribute to a better knowledge of
the plutonium molecular species in solution. This is essential to determine the molecular
mechanism behind the solvent extraction process and the structure-selectivity relationships for
extractant molecules.
The student will be based at the CEA in Marcoule, within Research Department of Mining and
Fuel Recycling ProCesses and at the University of Lille in the PhLAM laboratory.

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