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Univ. Paris-Saclay
Modeling and simulation for separations processes in nuclear fuel reprocessing
Physics and Chemistry of Materials / Theoretical division / Los Alamos National Laboratory
Lundi 12/07/2010, 10:30
Bât 141, salle André Berthelot 1er étage (DAPNIA), CEA-Saclay

Etude de composés de coordination des lanthanides et des actinides pour les procédés de séparation dans le retraitement de déchets nucléaires ainsi que le programme NEAMS (Nuclear Energy Advanced Modeling and Simulation) du DOE américain.


As part of the US Dept. of Energy's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, one of the four Integrated Performance and Safety Codes (IPSCs) addresses Safeguards and Separations (SafeSeps) for nuclear fuel cycles. The goal of the SafeSeps IPSC is to assemble a modeling and simulation toolkit that will enable the development and design of commercially viable advanced reprocessing options. I will briefly describe the overall NEAMS program as well as the SafeSeps IPSC element.

In the latter half of the talk I will describe:

  • (1) recent quantum chemical studies of the coordination chemistry of lanthanide and actinide cations for separations processes in nuclear fuel reprocessing;
  • (2) the development and deployment of computer-aided molecular software (HostDesigner) for the design of extractant candidates scored with coordination free energies calculated using quantum chemistry techniques.
Contact : Luc BARBIER


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