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Simulation par la théorie de la fonctionnelle de la densité de l'interaction de l'ion uranyle avec des surfaces de TiO2 et de NiFe2O4

Abstract : 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.
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https://tel.archives-ouvertes.fr/tel-00179312
Contributor : Hadrien Perron <>
Submitted on : Monday, October 15, 2007 - 11:53:01 AM
Last modification on : Wednesday, October 14, 2020 - 3:42:33 AM
Long-term archiving on: : Sunday, April 11, 2010 - 11:01:17 PM

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  • HAL Id : tel-00179312, version 1

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Hadrien Perron. Simulation par la théorie de la fonctionnelle de la densité de l'interaction de l'ion uranyle avec des surfaces de TiO2 et de NiFe2O4. Modélisation et simulation. Université Paris Sud - Paris XI, 2007. Français. ⟨tel-00179312⟩

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