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Extra info for NEA Sorption Project Phase II: Interpretation And Prediction of Radionuclide Sorption Onto Substrates Relevant for Radioactive Waste Disposal Using Thermodynamic ... Models (Radioactive Waste Management)

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This should be remembered when assembling a CA model for a complex substrate. Such a model is likely to have some generic, fitted (GC-like) elements within the submodels for the individual component minerals. It is noteworthy in this respect that three teams attempted to model the Group 2 (clays) datasets with a more mechanistic approach, in which the clay surface was viewed as being composed of silanol and aluminol groups (rather than generic weak and strong sites). Two of these teams used 48 analogy considerations with single Si- and Al-oxides and assembled the clay edge surface in a CA-like fashion.

E. estimate the effective site densities by characterisation of the sorbent mixture. 4. Collect experimental data for adsorption of the radionuclide on the component phases (from the literature or from new experiments). 5. Develop individual models for the adsorption of the radionuclide on each component phase (by fitting the measured data, or by re-fitting literature data). 6. Combine the contributions of all the individual components of the material to form a model for the mineral assemblage.

The overall variation in model performance was greater among the different modelling teams than between the SC-EDL and SC-NEM groups. At the same time, the number of fitting parameters in the SC-NEM models was similar to the number for the SC-EDL models, because the majority of the modelling teams retained acid-base reactions (which are not required in a SC-NEM). 3 Calibration procedures For several test cases, the fitting procedure and optimisation method used by the various modelling teams exerted a significant influence on the final capabilities of the model.

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