JRP 06-11
Partners
ContactDr. Valérie ValletCNRS Lille, University of Science and Technologies, Bât P5, F-59655 Villeneuve d’Ascq, France  
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Calibration of computational solvent models for application in nuclear sciencesStatus
GoalsModeling the solvation process is a key issue when predicting thermodynamic data. The later is a very important tool both in experimental planning and for scoping calculations, e.g. nuclear waste and reprocessing systems. Quantitative theoretical data requires the use of accurate methods and appropriate chemical models in order to describe the solute-solvent system. The reliability of solvent models varies with the chosen ions and ligands. There is a need to calibrate implicit (dielectric continuum models) and explicit solvent models (hybrid QM/MM) against reliable experimental data on solvated actinides ions, but at least as important to explore how the models can be used in applications. In this project, we will investigate both chemical equilibria of actinyl(VI) ions and optical spectra in the 5f manifolds of solvated early actinide ions. Expected resultsThis project should open the way to new synergetic cooperation between theoreticians and experimentalists. The development of new computational methods and models should benefit not only the ThUL community but also the computational chemistry in general. Reports |
