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Modélisation de l’adsorption de l’ion uranyle aux interfaces eau/TiO2 et eau/NiO par dynamique moléculaire Born-Oppenheimer

Abstract : This study, performed within the framework of an EDF and IPN of Orsay partnership, contributes to the studies intended to improve the understanding of the radioelement behaviour in service (nuclear power plant) and at the end of the uranium fuel cycle (deep geologic repository). The behaviour and the evolution of radioelement depend mainly on the interactions at the water / mineral interfaces, which are complex and often difficult to characterize in situ (in particular, in the PWR primary circuit). Molecular dynamic simulations based on the Density Functional Theory provide some insight to understand the evolution of the structures against the solvation and the effects of the temperature on the interaction mechanisms. At first, the behaviour of the uranyl ion at room temperature in solution and at the water / TiO2 interface, as a system model, has been studied and validated by the systematic comparisons with the experimental and static DFT calculations data. Secondly, this approach was used on the same system, in predictive purposes, to study the effect of a temperature rise. The retention of the ion increases with the temperature in agreement with the experimental data obtained on other systems, and led also to a modification of the surface complex. Finally, a similar study has been performed at the water / NiO interface, which corresponds to a corrosion product present in the primary circuit of nuclear power plants, but for which few experimental data are currently available.
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Submitted on : Wednesday, February 1, 2012 - 2:43:46 PM
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  • HAL Id : tel-00665240, version 1



Karim Sebbari. Modélisation de l’adsorption de l’ion uranyle aux interfaces eau/TiO2 et eau/NiO par dynamique moléculaire Born-Oppenheimer. Autre. Université Paris Sud - Paris XI, 2011. Français. ⟨NNT : 2011PA112226⟩. ⟨tel-00665240⟩



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