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- Title
A molecular dynamics study of uranyl-carbonate complexes adsorbed on basal surfaces of clay minerals.
- Authors
Li, Lei; Liu, Xiandong; Lu, Xiancai
- Abstract
We use molecular dynamics simulation to study the mechanisms involved in the adsorption of aqueous uranyl species ( $$ {\text{UO}}_{2}^{2 + } $$ ) to the basal surfaces of clay minerals, including kaolinite, pyrophyllite and montmorillonite. Uranyl ion can form various complexes with carbonates, namely, [UO(HO)], [UO(HO)(CO)], [UO(HO)(CO)], [UO(CO)]. The simulations show that at aqueous clay interfaces, both uranyl species and surface type control the adsorption pattern. The noncarbonato and monocarbonato uranyl species can form outer-sphere complexes on siloxane surfaces through electrostatic interaction, but the dicarbonato and tricarbonato uranyl complexes rarely adsorb on the siloxane surfaces. Strong outer-sphere adsorptions of the uranyl-carbonate complexes on gibbsite surfaces are observed, which are fixed by hydrogen bonds between the ligands (carbonate and/or HO) and surface hydroxyls. The sorption behaviors derived in this study provide new insights into understanding the migration and enrichment of uranium and other radionuclides.
- Subjects
MOLECULAR dynamics; URANYL compounds; CARBONATES; CLAY minerals; ADSORPTION (Chemistry); METALLIC surfaces
- Publication
Chinese Journal of Geochemistry, 2015, Vol 34, Issue 2, p143
- ISSN
1000-9426
- Publication type
Article
- DOI
10.1007/s11631-014-0030-6