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|All Authors / Contributors:||
Hadrien Perron; Eric Simoni; Université de Paris-Sud. Faculté des Sciences d'Orsay (Essonne).
|Description:||1 vol. (VI-174 p. ) : ill. en coul. ; 30 cm.|
|Responsibility:||Hadrien Perron ; sous la direction de [Eric Simoni].|
This study, performed within the framework of a collaboration between the IPN in Orsay and EDF, takes place within the problematic of radioactivity control in geological depository or in nuclear power plants. The interaction mechanisms of ions at solid / liquid interfaces are often very complex and thus very hard to characterize. The use of atomic modelling, and more particularly of ab initio type calculations such as the density functional theory, allow to access to surface complexes structural and energetic properties. First, this theoretical approach has been validated on the experimentally uranyl / rutile TiO2 well-known system. The systematic comparisons between experimental data and theoretical results have allowed to demonstrate the ability of this approach to properly describe this complex system. Then, a similar study has been performed as a predictive tool on the uranyl / NiFe2O4 system which is not characterized experimentally. The goal of these studies was to determine if theoretical calculations are able to bring usable and reliable data when the experimental studies are too hard to set up.