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- W2593814901 abstract "Cementitious materials are extensively used in the design and construction of radioactive waste repositories. One of the ways to enhance their performance is to introduce organic admixtures into the cement structure. However, the presence of organics in the pore water may affect the radionuclide mobility: organic molecules can form water-soluble complexes and compete for sorption sites. This work was designed to get detailed understanding of the mechanisms of such interactions on the molecular level. The model system has three components. First, pure C-S-H phases with different Ca/Si ratios were chosen as a cement model. Secondly, gluconate (a simple well-described molecule) is selected as a good starting organic additive model to probe the interaction mechanisms on the molecular scale. A more complex system involving polycarboxylate superplasticizer (PCE) was also tested. The third, U (VI), is a representative of the actinide radionuclide series. The development of description of the effects of organics for radioactive waste disposal applications was the primary objective of this work. The study of binary systems provides reference data for the investigation of more complex ternary (C-S-H/organic/U(VI)). The interactions are studied by means of both experimental and computational molecular modelling techniques. Data on sorption and desorption kinetics and isotherms for additives and for U (VI) on C-S-H are acquired in this work. In parallel, atomistic models are developed for the interfaces of interest. Structural, energetic, and dynamic aspects of the sorption processes on surface of cement are quantitatively modeled by molecular dynamics technique." @default.
- W2593814901 created "2017-03-16" @default.
- W2593814901 creator A5053477372 @default.
- W2593814901 date "2017-02-20" @default.
- W2593814901 modified "2023-09-23" @default.
- W2593814901 title "Effects of cement organic additives on the adsorption of uranyl ions on calcium silicate hydrate phases : experimental determination and computational molecular modelling" @default.
- W2593814901 hasPublicationYear "2017" @default.
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